CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02200 (2455)

Formula C₃₅H₃₈N₂O₅S

MW 598.76

InChIKey VXIINIMESJGNGI-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.18

logP 7.5094

PSA 109.95

MR 169.38

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.17441

PM7_Total_Energy_ev -6837.73117

PM7_Electronic_Energy_ev -70928.59261

PM7_Dipole_Debye 6.4163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 599.81

PM7_COSMO_Volue_cubic_ang 740.02

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 9.142

PM7_Global_Hardness_ev 4.571

PM7_Global_Softness_ev 0.2187705097352877

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.14275

PM7_Electrophilicity_ev 2.6231250273463136

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-(2-benzylsulfonylethyl)-3-phenyl-propyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CCC(CCS(=O)(=O)Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](CCS(=O)(=O)Cc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1

InChI 1/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/f/h36-37H

InChI_3D 1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,27,31,32,33,28,29,30,21,22,23,24,35,34,25,26,36,37,38,39,40,41,42,43/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(40,41)/F:m/E:m/CRV:43.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;s21;s22;s23;s24;s27;;s32;s25s28;s31s32;s25s35;s26s34;d25;d26;;;s26s29;s30s33d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:;3.5,2.116,0;6.8391,10.3816,0;-7.0104,5.0104,0;-.8675,.4975,0;.8675,.4975,0;2.6325,2.6135,0;4.3675,2.6135,0;6.842,9.3816,0;5.9745,10.8842,0;-6.5129,5.8779,0;-6.5129,4.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.6325,3.6187,0;4.3675,3.6187,0;5.9715,8.879,0;5.104,10.3816,0;-5.5077,5.8779,0;-5.5077,4.1429,0;0,2.0104,0;3.5,4.1264,0;5.0981,9.3764,0;-5,5.0104,0;1.5,5.8764,0;3.366,7.3764,0;0,3.0104,0;3.5,5.8764,0;4.232,8.8764,0;-4,5.0104,0;0,4.0104,0;-1,5.0104,0;-2,5.0104,0;2.5,5.8764,0;0,5.0104,0;1,5.0104,0;2.5,6.8764,0;1,6.7425,0;4.232,6.8764,0;-3,6.0104,0;-3,4.0104,0;3.366,8.3764,0;-3,5.0104,0;0,-.5,0;3.5,1.616,0;7.2721,10.6316,0;-7.5104,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1999,2.3629,0;4.8001,2.3629,0;7.2754,9.1322,0;5.9753,11.3842,0;-6.7635,6.3105,0;-6.7635,3.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1988,3.8674,0;4.8012,3.8674,0;5.973,8.379,0;4.6717,10.6328,0;-5.259,6.3116,0;-5.259,3.7092,0;-.5,3.0104,0;.5,3.0104,0;3.5,6.3764,0;4,5.8764,0;4.482,8.4434,0;3.982,9.3094,0;-4,5.5104,0;-4,4.5104,0;-.5,4.0104,0;.5,4.0104,0;-1,5.5104,0;-1,4.5104,0;-2,4.5104,0;-2,5.5104,0;2.5,5.3764,0;0,5.5104,0;1.25,4.5774,0;2.067,7.1264,0;

Duplicates DB02200

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02200.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02200.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02200.sdf

Formula	C₃₅H₃₈N₂O₅S
MW	598.76
InChIKey	VXIINIMESJGNGI-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.18
logP	7.5094
PSA	109.95
MR	169.38
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.17441
PM7_Total_Energy_ev	-6837.73117
PM7_Electronic_Energy_ev	-70928.59261
PM7_Dipole_Debye	6.4163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	599.81
PM7_COSMO_Volue_cubic_ang	740.02
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	9.142
PM7_Global_Hardness_ev	4.571
PM7_Global_Softness_ev	0.2187705097352877
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.14275
PM7_Electrophilicity_ev	2.6231250273463136
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-(2-benzylsulfonylethyl)-3-phenyl-propyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CCC(CCS(=O)(=O)Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](CCS(=O)(=O)Cc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1
InChI	1/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/f/h36-37H
InChI_3D	1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,27,31,32,33,28,29,30,21,22,23,24,35,34,25,26,36,37,38,39,40,41,42,43/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(40,41)/F:m/E:m/CRV:43.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;s21;s22;s23;s24;s27;;s32;s25s28;s31s32;s25s35;s26s34;d25;d26;;;s26s29;s30s33d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:;3.5,2.116,0;6.8391,10.3816,0;-7.0104,5.0104,0;-.8675,.4975,0;.8675,.4975,0;2.6325,2.6135,0;4.3675,2.6135,0;6.842,9.3816,0;5.9745,10.8842,0;-6.5129,5.8779,0;-6.5129,4.1429,0;-.8675,1.5027,0;.8675,1.5027,0;2.6325,3.6187,0;4.3675,3.6187,0;5.9715,8.879,0;5.104,10.3816,0;-5.5077,5.8779,0;-5.5077,4.1429,0;0,2.0104,0;3.5,4.1264,0;5.0981,9.3764,0;-5,5.0104,0;1.5,5.8764,0;3.366,7.3764,0;0,3.0104,0;3.5,5.8764,0;4.232,8.8764,0;-4,5.0104,0;0,4.0104,0;-1,5.0104,0;-2,5.0104,0;2.5,5.8764,0;0,5.0104,0;1,5.0104,0;2.5,6.8764,0;1,6.7425,0;4.232,6.8764,0;-3,6.0104,0;-3,4.0104,0;3.366,8.3764,0;-3,5.0104,0;0,-.5,0;3.5,1.616,0;7.2721,10.6316,0;-7.5104,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1999,2.3629,0;4.8001,2.3629,0;7.2754,9.1322,0;5.9753,11.3842,0;-6.7635,6.3105,0;-6.7635,3.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1988,3.8674,0;4.8012,3.8674,0;5.973,8.379,0;4.6717,10.6328,0;-5.259,6.3116,0;-5.259,3.7092,0;-.5,3.0104,0;.5,3.0104,0;3.5,6.3764,0;4,5.8764,0;4.482,8.4434,0;3.982,9.3094,0;-4,5.5104,0;-4,4.5104,0;-.5,4.0104,0;.5,4.0104,0;-1,5.5104,0;-1,4.5104,0;-2,4.5104,0;-2,5.5104,0;2.5,5.3764,0;0,5.5104,0;1.25,4.5774,0;2.067,7.1264,0;
Duplicates	DB02200
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02200.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02200.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02200.sdf