CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102255_s0 (2408)

Formula C₄₂H₄₄N₄O₁₅S

MW 876.89

InChIKey YJESXMZSSZSLSB-VYGYFZAMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 62

Number_Rings 5

Number_Bonds 110

Rotat_Bonds 25

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 19

HB_Donor 3

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP 2.73

logP 3.975

PSA 275.85

MR 223.432

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.30961

PM7_Total_Energy_ev -11103.06735

PM7_Electronic_Energy_ev -149132.00192

PM7_Dipole_Debye 5.22546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 631.67

PM7_COSMO_Volue_cubic_ang 1016.53

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 2.7628561452513964

OPENEYE_Name (2~{R},5~{R},6~{R})-6-[[2-[2-[(2,3-diacetoxybenzoyl)-[4-[(2,3-diacetoxybenzoyl)amino]butyl]amino]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1ccc(c(c1)N(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)CCCCNC(=O)c3cccc(c3OC(=O)C)OC(=O)C)OCC(=O)NC4C(=O)N5C4SC(C5C(=O)O)(C)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@H]2C(=O)O)(C)C)COc1ccccc1N(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CCCCNC(=O)c1cccc(c1OC(=O)C)OC(=O)C

InChI 1/C42H44N4O15S/c1-22(47)58-30-17-11-13-26(34(30)60-24(3)49)37(52)43-19-9-10-20-45(38(53)27-14-12-18-31(59-23(2)48)35(27)61-25(4)50)28-15-7-8-16-29(28)57-21-32(51)44-33-39(54)46-36(41(55)56)42(5,6)62-40(33)46/h7-8,11-18,33,36,40H,9-10,19-21H2,1-6H3,(H,43,52)(H,44,51)(H,55,56)/f/h43-44,55H

InChI_3D 1S/C42H44N4O15S/c1-22(47)58-30-17-11-13-26(34(30)60-24(3)49)37(52)43-19-9-10-20-45(38(53)27-14-12-18-31(59-23(2)48)35(27)61-25(4)50)28-15-7-8-16-29(28)57-21-32(51)44-33-39(54)46-36(41(55)56)42(5,6)62-40(33)46/h7-8,11-18,33,36,40H,9-10,19-21H2,1-6H3,(H,43,52)(H,44,51)(H,55,56)/t33-,36-,40-/m1/s1

AuxInfo 1/1/N:32,33,34,35,36,37,1,2,39,40,3,4,5,6,7,8,9,10,41,42,38,24,25,26,27,11,12,13,14,15,16,23,28,17,18,29,20,21,19,30,22,31,44,45,46,43,52,53,54,55,51,48,49,47,50,56,61,57,58,59,60,62/E:(5,6)(55,56)/F:32,33,34,35,36,37,1,2,39,40,3,4,5,6,7,8,9,10,41,42,38,24,25,26,27,11,12,13,14,15,16,23,28,17,18,29,20,21,19,30,22,31,44,45,46,43,52,53,54,55,51,48,49,47,56,50,61,57,58,59,60,62/E:(5,6)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10;d11s15;d12s16;;s11;s12;;;;;;;s19;s22;s28;s29;s24;s25;s26;s27;s31;s31;s23;;s39;s39;s40;s19s29s30;s20s41;s23s28;s13s21s42;d19;d20;d21;d22;d23;d24;d25;d26;d27;s22;s15s24;s16s25;s17s26;s18s27;s14s38;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;s45;s56;/rC:1.7411,5.7552,0;1.744,4.7552,0;-9.1007,2.2872,0;-4.7522,8.514,0;-8.2331,2.7846,0;-3.8876,8.0115,0;.8765,6.2577,0;.8734,4.2526,0;-9.1095,1.2872,0;-4.7551,9.514,0;-7.3656,2.2769,0;-3.017,8.5141,0;.0059,5.7551,0;0,4.75,0;-8.2419,.7795,0;-3.8845,10.0166,0;-7.3656,1.2717,0;-3.0111,9.5192,0;0,-1.0001,0;-5.8475,3.1474,0;-1.5041,7.6346,0;1.5442,-2.2228,0;-.866,2.25,0;-7.3892,-.7282,0;-3.0229,11.5192,0;-5.6336,1.2615,0;-1.279,9.5192,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;-7.3981,-1.7281,0;-3.0259,12.5192,0;-4.7705,.7564,0;-.413,10.0192,0;3.8398,.6707,0;3.2822,-1.1694,0;-.866,3.25,0;-4.1095,5.1423,0;-3.242,5.6397,0;-4.977,4.6448,0;-2.3745,6.1372,0;1,-1.0001,0;-5.8445,4.1474,0;0,1.75,0;-1.507,6.6346,0;-.7071,-1.7072,0;-4.9829,2.6448,0;-.6366,8.132,0;2.1318,-3.0319,0;-1.7321,1.75,0;-6.5188,-.2358,0;-2.1554,11.0217,0;-5.6277,2.2615,0;-1.279,8.5192,0;.5497,-2.3271,0;-8.2508,-.2205,0;-3.8875,11.0166,0;-6.5025,.7666,0;-2.1451,10.0192,0;-.866,4.25,0;1.9514,.3089,0;2.1741,6.0052,0;2.1773,4.5058,0;-9.5322,2.5397,0;-5.1852,8.264,0;-8.2309,3.2846,0;-3.8883,7.5115,0;.8772,6.7577,0;.8749,3.7526,0;-9.5443,1.0404,0;-5.1884,9.7634,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;-6.8981,-1.7325,0;-7.8981,-1.7237,0;-7.4025,-2.2281,0;-2.5259,12.5206,0;-3.5259,12.5177,0;-3.0274,13.0192,0;-4.518,1.1879,0;-5.0231,.3249,0;-4.339,.5038,0;-.163,9.5862,0;-.663,10.4522,0;.02,10.2692,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-1.366,3.25,0;-.366,3.25,0;-3.8608,4.7085,0;-4.3582,5.576,0;-3.4907,6.0735,0;-2.9933,5.206,0;-4.7283,4.2111,0;-5.2257,5.0786,0;-2.6232,6.5709,0;-2.1258,5.7034,0;-6.2768,4.3987,0;.433,2,0;.3462,-2.7839,0;

Duplicates CHEMBL102255_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102255_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102255_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102255_s0.sdf

Formula	C₄₂H₄₄N₄O₁₅S
MW	876.89
InChIKey	YJESXMZSSZSLSB-VYGYFZAMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	62
Number_Rings	5
Number_Bonds	110
Rotat_Bonds	25
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	19
HB_Donor	3
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	2.73
logP	3.975
PSA	275.85
MR	223.432
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.30961
PM7_Total_Energy_ev	-11103.06735
PM7_Electronic_Energy_ev	-149132.00192
PM7_Dipole_Debye	5.22546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	631.67
PM7_COSMO_Volue_cubic_ang	1016.53
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	2.7628561452513964
OPENEYE_Name	(2~{R},5~{R},6~{R})-6-[[2-[2-[(2,3-diacetoxybenzoyl)-[4-[(2,3-diacetoxybenzoyl)amino]butyl]amino]phenoxy]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc(c(c1)N(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)CCCCNC(=O)c3cccc(c3OC(=O)C)OC(=O)C)OCC(=O)NC4C(=O)N5C4SC(C5C(=O)O)(C)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@H]2C(=O)O)(C)C)COc1ccccc1N(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CCCCNC(=O)c1cccc(c1OC(=O)C)OC(=O)C
InChI	1/C42H44N4O15S/c1-22(47)58-30-17-11-13-26(34(30)60-24(3)49)37(52)43-19-9-10-20-45(38(53)27-14-12-18-31(59-23(2)48)35(27)61-25(4)50)28-15-7-8-16-29(28)57-21-32(51)44-33-39(54)46-36(41(55)56)42(5,6)62-40(33)46/h7-8,11-18,33,36,40H,9-10,19-21H2,1-6H3,(H,43,52)(H,44,51)(H,55,56)/f/h43-44,55H
InChI_3D	1S/C42H44N4O15S/c1-22(47)58-30-17-11-13-26(34(30)60-24(3)49)37(52)43-19-9-10-20-45(38(53)27-14-12-18-31(59-23(2)48)35(27)61-25(4)50)28-15-7-8-16-29(28)57-21-32(51)44-33-39(54)46-36(41(55)56)42(5,6)62-40(33)46/h7-8,11-18,33,36,40H,9-10,19-21H2,1-6H3,(H,43,52)(H,44,51)(H,55,56)/t33-,36-,40-/m1/s1
AuxInfo	1/1/N:32,33,34,35,36,37,1,2,39,40,3,4,5,6,7,8,9,10,41,42,38,24,25,26,27,11,12,13,14,15,16,23,28,17,18,29,20,21,19,30,22,31,44,45,46,43,52,53,54,55,51,48,49,47,50,56,61,57,58,59,60,62/E:(5,6)(55,56)/F:32,33,34,35,36,37,1,2,39,40,3,4,5,6,7,8,9,10,41,42,38,24,25,26,27,11,12,13,14,15,16,23,28,17,18,29,20,21,19,30,22,31,44,45,46,43,52,53,54,55,51,48,49,47,56,50,61,57,58,59,60,62/E:(5,6)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10;d11s15;d12s16;;s11;s12;;;;;;;s19;s22;s28;s29;s24;s25;s26;s27;s31;s31;s23;;s39;s39;s40;s19s29s30;s20s41;s23s28;s13s21s42;d19;d20;d21;d22;d23;d24;d25;d26;d27;s22;s15s24;s16s25;s17s26;s18s27;s14s38;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;s45;s56;/rC:1.7411,5.7552,0;1.744,4.7552,0;-9.1007,2.2872,0;-4.7522,8.514,0;-8.2331,2.7846,0;-3.8876,8.0115,0;.8765,6.2577,0;.8734,4.2526,0;-9.1095,1.2872,0;-4.7551,9.514,0;-7.3656,2.2769,0;-3.017,8.5141,0;.0059,5.7551,0;0,4.75,0;-8.2419,.7795,0;-3.8845,10.0166,0;-7.3656,1.2717,0;-3.0111,9.5192,0;0,-1.0001,0;-5.8475,3.1474,0;-1.5041,7.6346,0;1.5442,-2.2228,0;-.866,2.25,0;-7.3892,-.7282,0;-3.0229,11.5192,0;-5.6336,1.2615,0;-1.279,9.5192,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;-7.3981,-1.7281,0;-3.0259,12.5192,0;-4.7705,.7564,0;-.413,10.0192,0;3.8398,.6707,0;3.2822,-1.1694,0;-.866,3.25,0;-4.1095,5.1423,0;-3.242,5.6397,0;-4.977,4.6448,0;-2.3745,6.1372,0;1,-1.0001,0;-5.8445,4.1474,0;0,1.75,0;-1.507,6.6346,0;-.7071,-1.7072,0;-4.9829,2.6448,0;-.6366,8.132,0;2.1318,-3.0319,0;-1.7321,1.75,0;-6.5188,-.2358,0;-2.1554,11.0217,0;-5.6277,2.2615,0;-1.279,8.5192,0;.5497,-2.3271,0;-8.2508,-.2205,0;-3.8875,11.0166,0;-6.5025,.7666,0;-2.1451,10.0192,0;-.866,4.25,0;1.9514,.3089,0;2.1741,6.0052,0;2.1773,4.5058,0;-9.5322,2.5397,0;-5.1852,8.264,0;-8.2309,3.2846,0;-3.8883,7.5115,0;.8772,6.7577,0;.8749,3.7526,0;-9.5443,1.0404,0;-5.1884,9.7634,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;-6.8981,-1.7325,0;-7.8981,-1.7237,0;-7.4025,-2.2281,0;-2.5259,12.5206,0;-3.5259,12.5177,0;-3.0274,13.0192,0;-4.518,1.1879,0;-5.0231,.3249,0;-4.339,.5038,0;-.163,9.5862,0;-.663,10.4522,0;.02,10.2692,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-1.366,3.25,0;-.366,3.25,0;-3.8608,4.7085,0;-4.3582,5.576,0;-3.4907,6.0735,0;-2.9933,5.206,0;-4.7283,4.2111,0;-5.2257,5.0786,0;-2.6232,6.5709,0;-2.1258,5.7034,0;-6.2768,4.3987,0;.433,2,0;.3462,-2.7839,0;
Duplicates	CHEMBL102255_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102255_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102255_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102255_s0.sdf