CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02785_p0 (3052)

Formula C₃₇H₅₅ClN₈O₅

MW 727.35

InChIKey SQZXWXXIPWXBCL-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 110

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.43

logP 2.4689

PSA 154.47

MR 211.883

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.88086

PM7_Total_Energy_ev -8520.61585

PM7_Electronic_Energy_ev -104080.93298

PM7_Dipole_Debye 6.46196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 673.59

PM7_COSMO_Volue_cubic_ang 892.53

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 3.4371372058249903

OPENEYE_Name (1~{S},2~{S})-1-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{S},2~{R},5~{S})-2-hydroxy-5-methyl-cyclopentyl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]piperazine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NC2C(CCC2O)C)CC(CN3CCN(CC3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CCN(CC5)C)O

Canonical_SMILES O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)c1cnc(c(n1)Cl)N1CCN(CC1)C)C[C@H](C(=O)N[C@H]1[C@@H](C)CC[C@H]1O)Cc1ccccc1

InChI 1/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/f/h41-42H

InChI_3D 1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31-/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,1,2,3,4,5,14,15,19,20,16,17,21,18,32,33,6,34,22,24,7,35,36,8,23,26,25,10,9,13,12,11,37,51,38,39,45,44,42,40,43,41,50,49,48,47,46/E:(2,3,4)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s8;;;;s14;;;;s16;s17;s18;;s12s22;s14;s24;s15s25;s24;;;;;s7;;;s13s32s33;s33s34;s28s29s30;s6d9;s8d10;s9s16s17;s11s18s22;s19s20s31;s21s23s34;s12s37;s13s25;d11;d12;d13;s26;s36;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s44;s45;s49;s50;/rC:-4.9131,-5.4873,0;-5.9131,-5.4931,0;-4.4131,-4.6213,0;-6.4182,-4.6241,0;-4.9182,-3.7522,0;;-5.9233,-3.7492,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-3.81,1.9343,0;-7.7929,-2.5225,0;-11.7862,-3.0746,0;-11.5788,-2.095,0;3.4655,0,0;2.596,-1.5012,0;-1.7264,.0001,0;4.3352,-.5038,0;3.4657,-2.0049,0;-2.5954,-.5049,0;-2.5981,1.5,0;-3.4671,.9949,0;-10.9196,-3.5768,0;-10.1734,-2.9044,0;-10.584,-1.9923,0;-9.6194,-4.7481,0;-3.8538,4.5797,0;-4.4503,3.2974,0;-2.5715,3.9832,0;5.205,-2.0099,0;-6.4258,-2.8846,0;-6.0637,-1.5175,0;-4.3346,-.5125,0;-6.9283,-2.02,0;-5.1992,-1.015,0;-3.5109,3.6403,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;-1.732,1.0001,0;4.3396,-1.5087,0;-3.47,-.01,0;-3.168,2.7009,0;-8.6604,-2.025,0;-.8704,2.5026,0;-4.795,2.107,0;-7.79,-3.5225,0;-10.948,-.2806,0;-4.6967,-1.8796,0;2.6023,1.5026,0;-4.6618,-5.9196,0;-6.1612,-5.9272,0;-3.9131,-4.6206,0;-6.9182,-4.627,0;-4.6682,-3.3192,0;-.4327,-.2506,0;-11.99,-3.5312,0;-12.2618,-2.9201,0;-12.076,-2.0426,0;-11.5782,-1.595,0;3.1439,.3829,0;3.787,.3829,0;2.4239,-1.9706,0;2.1039,-1.4128,0;-1.2344,.0893,0;-1.5536,-.4691,0;4.506,-.0338,0;4.8278,-.5894,0;3.7851,-2.3896,0;3.1431,-2.3869,0;-2.2721,-.8864,0;-2.9142,-.8901,0;-2.9203,1.8824,0;-2.2771,1.8833,0;-3.9596,.9086,0;-11.2139,-3.981,0;-9.8788,-3.3084,0;-10.1088,-1.8368,0;-9.2847,-4.3767,0;-9.9541,-5.1196,0;-9.2479,-5.0828,0;-4.3235,4.4082,0;-3.3842,4.7511,0;-4.0253,5.0494,0;-4.6217,3.7671,0;-4.2788,2.8277,0;-4.92,3.1259,0;-2.4001,3.5136,0;-2.743,4.4529,0;-2.1019,4.1547,0;5.4556,-1.5772,0;4.9544,-2.4426,0;5.6376,-2.2605,0;-6.8581,-3.1359,0;-5.9935,-2.6334,0;-6.315,-1.0852,0;-5.8125,-1.9498,0;-4.5858,-.0802,0;-4.0833,-.9448,0;-7.1796,-1.5877,0;-5.4504,-.5827,0;-2.6755,2.6146,0;-8.6618,-1.525,0;-10.5765,.054,0;-4.1967,-1.8782,0;

Duplicates DB02785_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p0.sdf

Formula	C₃₇H₅₅ClN₈O₅
MW	727.35
InChIKey	SQZXWXXIPWXBCL-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	110
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.43
logP	2.4689
PSA	154.47
MR	211.883
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.88086
PM7_Total_Energy_ev	-8520.61585
PM7_Electronic_Energy_ev	-104080.93298
PM7_Dipole_Debye	6.46196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	673.59
PM7_COSMO_Volue_cubic_ang	892.53
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	3.4371372058249903
OPENEYE_Name	(1~{S},2~{S})-1-[(2~{S},4~{R})-4-benzyl-2-hydroxy-5-[[(1~{S},2~{R},5~{S})-2-hydroxy-5-methyl-cyclopentyl]amino]-5-oxo-pentyl]-~{N}-~{tert}-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]piperazine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NC2C(CCC2O)C)CC(CN3CCN(CC3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CCN(CC5)C)O
Canonical_SMILES	O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)c1cnc(c(n1)Cl)N1CCN(CC1)C)C[C@H](C(=O)N[C@H]1[C@@H](C)CC[C@H]1O)Cc1ccccc1
InChI	1/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/f/h41-42H
InChI_3D	1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31-/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,1,2,3,4,5,14,15,19,20,16,17,21,18,32,33,6,34,22,24,7,35,36,8,23,26,25,10,9,13,12,11,37,51,38,39,45,44,42,40,43,41,50,49,48,47,46/E:(2,3,4)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s8;;;;s14;;;;s16;s17;s18;;s12s22;s14;s24;s15s25;s24;;;;;s7;;;s13s32s33;s33s34;s28s29s30;s6d9;s8d10;s9s16s17;s11s18s22;s19s20s31;s21s23s34;s12s37;s13s25;d11;d12;d13;s26;s36;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s44;s45;s49;s50;/rC:-4.9131,-5.4873,0;-5.9131,-5.4931,0;-4.4131,-4.6213,0;-6.4182,-4.6241,0;-4.9182,-3.7522,0;;-5.9233,-3.7492,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-3.81,1.9343,0;-7.7929,-2.5225,0;-11.7862,-3.0746,0;-11.5788,-2.095,0;3.4655,0,0;2.596,-1.5012,0;-1.7264,.0001,0;4.3352,-.5038,0;3.4657,-2.0049,0;-2.5954,-.5049,0;-2.5981,1.5,0;-3.4671,.9949,0;-10.9196,-3.5768,0;-10.1734,-2.9044,0;-10.584,-1.9923,0;-9.6194,-4.7481,0;-3.8538,4.5797,0;-4.4503,3.2974,0;-2.5715,3.9832,0;5.205,-2.0099,0;-6.4258,-2.8846,0;-6.0637,-1.5175,0;-4.3346,-.5125,0;-6.9283,-2.02,0;-5.1992,-1.015,0;-3.5109,3.6403,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;-1.732,1.0001,0;4.3396,-1.5087,0;-3.47,-.01,0;-3.168,2.7009,0;-8.6604,-2.025,0;-.8704,2.5026,0;-4.795,2.107,0;-7.79,-3.5225,0;-10.948,-.2806,0;-4.6967,-1.8796,0;2.6023,1.5026,0;-4.6618,-5.9196,0;-6.1612,-5.9272,0;-3.9131,-4.6206,0;-6.9182,-4.627,0;-4.6682,-3.3192,0;-.4327,-.2506,0;-11.99,-3.5312,0;-12.2618,-2.9201,0;-12.076,-2.0426,0;-11.5782,-1.595,0;3.1439,.3829,0;3.787,.3829,0;2.4239,-1.9706,0;2.1039,-1.4128,0;-1.2344,.0893,0;-1.5536,-.4691,0;4.506,-.0338,0;4.8278,-.5894,0;3.7851,-2.3896,0;3.1431,-2.3869,0;-2.2721,-.8864,0;-2.9142,-.8901,0;-2.9203,1.8824,0;-2.2771,1.8833,0;-3.9596,.9086,0;-11.2139,-3.981,0;-9.8788,-3.3084,0;-10.1088,-1.8368,0;-9.2847,-4.3767,0;-9.9541,-5.1196,0;-9.2479,-5.0828,0;-4.3235,4.4082,0;-3.3842,4.7511,0;-4.0253,5.0494,0;-4.6217,3.7671,0;-4.2788,2.8277,0;-4.92,3.1259,0;-2.4001,3.5136,0;-2.743,4.4529,0;-2.1019,4.1547,0;5.4556,-1.5772,0;4.9544,-2.4426,0;5.6376,-2.2605,0;-6.8581,-3.1359,0;-5.9935,-2.6334,0;-6.315,-1.0852,0;-5.8125,-1.9498,0;-4.5858,-.0802,0;-4.0833,-.9448,0;-7.1796,-1.5877,0;-5.4504,-.5827,0;-2.6755,2.6146,0;-8.6618,-1.525,0;-10.5765,.054,0;-4.1967,-1.8782,0;
Duplicates	DB02785_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02785_p0.sdf