CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11713_p0 (9417)

Formula C₄₉H₅₅FN₁₀O₇S

MW 947.1

InChIKey AXWDHVUJXNOWCC-QSIDQICPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 68

Number_Rings 10

Number_Bonds 132

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 17

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 6.59

logP 9.2466

PSA 229.93

MR 260.771

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.90449

PM7_Total_Energy_ev -11331.46837

PM7_Electronic_Energy_ev -142297.20769

PM7_Dipole_Debye 4.52724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 879.92

PM7_COSMO_Volue_cubic_ang 1130.82

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 3.087788546255507

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[(6~{S})-6-(2-cyclopropylthiazol-5-yl)-1-fluoro-3-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-imidazol-5-yl]-6~{H}-indolo[1,2-c][1,3]benzoxazin-10-yl]-1~{H}-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

SMILES c1cc2c(cc1c3cnc([nH]3)C4CCCN4C(=O)C(C(C)C)NC(=O)OC)cc-5n2C(Oc6c5c(cc(c6)c7cnc([nH]7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)F)c9cnc(s9)C1CC1

Canonical_SMILES COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1cc(F)c2c(c1)O[C@H](n1c2cc2c1ccc(c2)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)c1cnc(s1)C1CC1)C(C)C

InChI 1/C49H55FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47H,7-12,15-16H2,1-6H3,(H,51,54)(H,52,55)(H,56,63)(H,57,64)/f/h54-57H

InChI_3D 1S/C49H55FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47H,7-12,15-16H2,1-6H3,(H,51,54)(H,52,55)(H,56,63)(H,57,64)/t34-,35-,40-,41-,47-/m0/s1

AuxInfo 1/1/N:40,41,42,43,44,45,28,29,30,31,32,33,1,2,34,35,3,6,4,5,7,8,9,48,49,39,11,12,10,16,18,19,14,37,38,17,15,20,13,46,47,21,22,23,24,25,36,26,27,67,50,51,52,53,54,58,59,56,57,55,60,61,62,63,65,66,64,68/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s3s4;s1d3;d5s6;;s2d10;s5d13;d6s13;d4s13;d7s11;d8s12;d9;;;;;;;;;;s28;s29;;s32;s28;s29;s20;s21s30;s22s31;s23s32s33;;;;;;;s24;s25;s40s41s46;s42s43s47;s7d21;s8d22;s9d23;s18s21;s19s22;s14s17s36;s24s34s37;s25s35s38;s26s46;s27s47;d24;d25;d26;d27;s15s36;s26s44;s27s45;s16;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s47;s48;s49;s53;s54;s58;s59;/rC:-6.1086,-2.5318,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-3.489,-1.0017,0;.0037,-1.0053,0;-.8777,.4982,0;-7.8886,-1.4236,0;1.7778,.1003,0;-1.3377,-4.7703,0;-4.3573,-1.5169,0;-6.1103,-1.5144,0;;-1.7353,-1.0096,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-1.7411,-.0096,0;-2.6075,-1.5147,0;-6.9762,-1.0142,0;.8633,.5048,0;-1.092,-3.8009,0;-8.0602,.1891,0;1.9408,1.7139,0;.2804,-4.6608,0;-9.7496,.2893,0;4.2328,4.1381,0;-10.8464,-1.8388,0;6.4587,5.0199,0;-9.9815,2.8701,0;1.6875,4.6233,0;-8.9855,2.7658,0;1.693,3.6218,0;1.1784,-5.9045,0;2.0785,-5.4687,0;-10.3854,1.9553,0;2.6376,4.9351,0;-1.7342,-3.0343,0;-8.7744,1.7868,0;2.6465,3.3153,0;1.2501,-4.9052,0;-11.9833,.3918,0;-12.4915,-.928,0;4.351,6.371,0;5.7144,6.7467,0;-11.0293,-3.5612,0;7.3141,6.5259,0;-10.6636,-.1165,0;4.7267,5.0076,0;-11.5775,-.5222,0;5.2206,5.8772,0;-8.5589,-.6795,0;2.4441,.8479,0;-.4891,-5.3019,0;-7.0776,-.0191,0;.9593,1.5004,0;-2.6094,-2.5281,0;-9.644,1.2837,0;3.2328,4.131,0;-10.2578,-1.0304,0;5.5962,4.5138,0;-8.9412,-.2993,0;4.7389,3.2756,0;-11.8409,-1.7332,0;7.3282,4.526,0;-.8564,-2.5285,0;-10.4407,-2.7528,0;6.4516,6.0198,0;-2.6106,.4844,0;-.0944,-3.7289,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-3.4911,-.5017,0;.4376,-1.2537,0;-.8815,.9982,0;-7.9918,-1.9128,0;1.8836,-.3884,0;-1.8018,-4.9564,0;-9.8782,3.3593,0;-10.4574,3.0235,0;1.1905,4.5687,0;1.5817,5.112,0;-8.4883,2.8191,0;-8.9861,3.2658,0;1.591,3.1323,0;1.1955,3.6717,0;1.315,-6.3855,0;.681,-5.9557,0;2.4271,-5.1103,0;2.371,-5.8742,0;-10.8187,2.2049,0;-10.6797,1.5511,0;2.432,5.3908,0;3.0688,5.1881,0;-2.0559,-3.4171,0;-8.2992,1.9423,0;3.0807,3.0672,0;1.4549,-4.4491,0;-12.4403,.1889,0;-11.5263,.5946,0;-12.1862,.8487,0;-12.2886,-1.385,0;-12.6944,-.471,0;-12.9485,-1.1309,0;4.598,6.8058,0;4.1041,5.9363,0;3.9163,6.618,0;5.2797,6.9936,0;6.1492,6.4998,0;5.9614,7.1815,0;-10.6251,-3.8555,0;-11.4335,-3.2669,0;-11.3237,-3.9654,0;7.0611,6.9572,0;7.5672,6.0947,0;7.7453,6.779,0;-10.8664,.3405,0;4.2919,5.2546,0;-11.3747,-.9792,0;5.6553,5.6302,0;-6.7056,.3149,0;.5855,1.8325,0;-9.7606,-1.0832,0;5.5997,4.0138,0;

Duplicates DB11713_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p0.sdf

Formula	C₄₉H₅₅FN₁₀O₇S
MW	947.1
InChIKey	AXWDHVUJXNOWCC-QSIDQICPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	68
Number_Rings	10
Number_Bonds	132
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	17
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	6.59
logP	9.2466
PSA	229.93
MR	260.771
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.90449
PM7_Total_Energy_ev	-11331.46837
PM7_Electronic_Energy_ev	-142297.20769
PM7_Dipole_Debye	4.52724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	879.92
PM7_COSMO_Volue_cubic_ang	1130.82
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	3.087788546255507
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[(2~{S})-2-[5-[(6~{S})-6-(2-cyclopropylthiazol-5-yl)-1-fluoro-3-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1~{H}-imidazol-5-yl]-6~{H}-indolo[1,2-c][1,3]benzoxazin-10-yl]-1~{H}-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1cc2c(cc1c3cnc([nH]3)C4CCCN4C(=O)C(C(C)C)NC(=O)OC)cc-5n2C(Oc6c5c(cc(c6)c7cnc([nH]7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)F)c9cnc(s9)C1CC1
Canonical_SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1cc(F)c2c(c1)O[C@H](n1c2cc2c1ccc(c2)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)c1cnc(s1)C1CC1)C(C)C
InChI	1/C49H55FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47H,7-12,15-16H2,1-6H3,(H,51,54)(H,52,55)(H,56,63)(H,57,64)/f/h54-57H
InChI_3D	1S/C49H55FN10O7S/c1-24(2)40(56-48(63)65-5)45(61)58-15-7-9-34(58)42-51-21-31(54-42)27-13-14-33-29(17-27)19-36-39-30(50)18-28(20-37(39)67-47(60(33)36)38-23-53-44(68-38)26-11-12-26)32-22-52-43(55-32)35-10-8-16-59(35)46(62)41(25(3)4)57-49(64)66-6/h13-14,17-26,34-35,40-41,47H,7-12,15-16H2,1-6H3,(H,51,54)(H,52,55)(H,56,63)(H,57,64)/t34-,35-,40-,41-,47-/m0/s1
AuxInfo	1/1/N:40,41,42,43,44,45,28,29,30,31,32,33,1,2,34,35,3,6,4,5,7,8,9,48,49,39,11,12,10,16,18,19,14,37,38,17,15,20,13,46,47,21,22,23,24,25,36,26,27,67,50,51,52,53,54,58,59,56,57,55,60,61,62,63,65,66,64,68/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s3s4;s1d3;d5s6;;s2d10;s5d13;d6s13;d4s13;d7s11;d8s12;d9;;;;;;;;;;s28;s29;;s32;s28;s29;s20;s21s30;s22s31;s23s32s33;;;;;;;s24;s25;s40s41s46;s42s43s47;s7d21;s8d22;s9d23;s18s21;s19s22;s14s17s36;s24s34s37;s25s35s38;s26s46;s27s47;d24;d25;d26;d27;s15s36;s26s44;s27s45;s16;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s47;s48;s49;s53;s54;s58;s59;/rC:-6.1086,-2.5318,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-3.489,-1.0017,0;.0037,-1.0053,0;-.8777,.4982,0;-7.8886,-1.4236,0;1.7778,.1003,0;-1.3377,-4.7703,0;-4.3573,-1.5169,0;-6.1103,-1.5144,0;;-1.7353,-1.0096,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-1.7411,-.0096,0;-2.6075,-1.5147,0;-6.9762,-1.0142,0;.8633,.5048,0;-1.092,-3.8009,0;-8.0602,.1891,0;1.9408,1.7139,0;.2804,-4.6608,0;-9.7496,.2893,0;4.2328,4.1381,0;-10.8464,-1.8388,0;6.4587,5.0199,0;-9.9815,2.8701,0;1.6875,4.6233,0;-8.9855,2.7658,0;1.693,3.6218,0;1.1784,-5.9045,0;2.0785,-5.4687,0;-10.3854,1.9553,0;2.6376,4.9351,0;-1.7342,-3.0343,0;-8.7744,1.7868,0;2.6465,3.3153,0;1.2501,-4.9052,0;-11.9833,.3918,0;-12.4915,-.928,0;4.351,6.371,0;5.7144,6.7467,0;-11.0293,-3.5612,0;7.3141,6.5259,0;-10.6636,-.1165,0;4.7267,5.0076,0;-11.5775,-.5222,0;5.2206,5.8772,0;-8.5589,-.6795,0;2.4441,.8479,0;-.4891,-5.3019,0;-7.0776,-.0191,0;.9593,1.5004,0;-2.6094,-2.5281,0;-9.644,1.2837,0;3.2328,4.131,0;-10.2578,-1.0304,0;5.5962,4.5138,0;-8.9412,-.2993,0;4.7389,3.2756,0;-11.8409,-1.7332,0;7.3282,4.526,0;-.8564,-2.5285,0;-10.4407,-2.7528,0;6.4516,6.0198,0;-2.6106,.4844,0;-.0944,-3.7289,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-3.4911,-.5017,0;.4376,-1.2537,0;-.8815,.9982,0;-7.9918,-1.9128,0;1.8836,-.3884,0;-1.8018,-4.9564,0;-9.8782,3.3593,0;-10.4574,3.0235,0;1.1905,4.5687,0;1.5817,5.112,0;-8.4883,2.8191,0;-8.9861,3.2658,0;1.591,3.1323,0;1.1955,3.6717,0;1.315,-6.3855,0;.681,-5.9557,0;2.4271,-5.1103,0;2.371,-5.8742,0;-10.8187,2.2049,0;-10.6797,1.5511,0;2.432,5.3908,0;3.0688,5.1881,0;-2.0559,-3.4171,0;-8.2992,1.9423,0;3.0807,3.0672,0;1.4549,-4.4491,0;-12.4403,.1889,0;-11.5263,.5946,0;-12.1862,.8487,0;-12.2886,-1.385,0;-12.6944,-.471,0;-12.9485,-1.1309,0;4.598,6.8058,0;4.1041,5.9363,0;3.9163,6.618,0;5.2797,6.9936,0;6.1492,6.4998,0;5.9614,7.1815,0;-10.6251,-3.8555,0;-11.4335,-3.2669,0;-11.3237,-3.9654,0;7.0611,6.9572,0;7.5672,6.0947,0;7.7453,6.779,0;-10.8664,.3405,0;4.2919,5.2546,0;-11.3747,-.9792,0;5.6553,5.6302,0;-6.7056,.3149,0;.5855,1.8325,0;-9.7606,-1.0832,0;5.5997,4.0138,0;
Duplicates	DB11713_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11713_p0.sdf