CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02051_t0 (2305)

Formula C₃₄H₃₅N₃O₈S

MW 645.73

InChIKey WABCRPSWXFHXDH-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.17

logP 7.626

PSA 168.84

MR 173.341

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.50195

PM7_Total_Energy_ev -7743.45476

PM7_Electronic_Energy_ev -80006.06032

PM7_Dipole_Debye 9.11395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 609.31

PM7_COSMO_Volue_cubic_ang 769.99

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -5.512

PM7_Electronigativity_ev 5.512

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 3.6377088122605366

OPENEYE_Name (4-nitrophenyl) (3~{S})-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-5-phenyl-pentane-1-sulfonate

SMILES c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccc(cc2)[N+](=O)[O-])NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](CCS(=O)(=O)Oc1ccc(cc1)[N](=O)O)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1

InChI 1/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/f/h35-36H

InChI_3D 1S/C34H36N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)(H,40,41)/t29-,32-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,27,30,16,17,18,19,31,32,28,29,20,21,22,34,23,24,33,25,26,35,36,37,39,40,38,41,42,43,45,44,46/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(40,41)(42,43)/F:m/E:m/CRV:37.5,46.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;d12s13;d14s15;s16d17;s18d19;;;s20;s21;s22;s27;;s31;s25s28;s30s31;s25s34;s26s33;s23;s37;d25;d26;d37;;;s24;s26s29;s32d42d43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;/rC:;3.5,2.116,0;6.8391,10.3816,0;-.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;-.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;-4.8802,8.2699,0;-6.3827,7.4024,0;-4.3776,7.3994,0;-5.8801,6.5319,0;0,2.0104,0;3.5,4.1264,0;5.0981,9.3764,0;-5.8802,8.267,0;-4.875,6.5259,0;1.5,5.8764,0;3.366,7.3764,0;0,3.0104,0;3.5,5.8764,0;4.232,8.8764,0;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;-6.3802,9.133,0;-7.3802,9.133,0;1,6.7425,0;4.232,6.8764,0;-5.8802,9.9991,0;-3,4.0104,0;-3,6.0104,0;-4,5.0104,0;3.366,8.3764,0;-3,5.0104,0;0,-.5,0;3.5,1.616,0;7.2721,10.6316,0;-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;-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;-4.6308,8.7033,0;-6.8827,7.4031,0;-3.8776,7.4009,0;-6.1314,6.0996,0;-.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;-.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 DB02051_t0;DB02051_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02051_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02051_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02051_t0.sdf

Formula	C₃₄H₃₅N₃O₈S
MW	645.73
InChIKey	WABCRPSWXFHXDH-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.17
logP	7.626
PSA	168.84
MR	173.341
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.50195
PM7_Total_Energy_ev	-7743.45476
PM7_Electronic_Energy_ev	-80006.06032
PM7_Dipole_Debye	9.11395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	609.31
PM7_COSMO_Volue_cubic_ang	769.99
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-5.512
PM7_Electronigativity_ev	5.512
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	3.6377088122605366
OPENEYE_Name	(4-nitrophenyl) (3~{S})-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-5-phenyl-pentane-1-sulfonate
SMILES	c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccc(cc2)[N+](=O)[O-])NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](CCS(=O)(=O)Oc1ccc(cc1)[N](=O)O)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1
InChI	1/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/f/h35-36H
InChI_3D	1S/C34H36N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)(H,40,41)/t29-,32-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,27,30,16,17,18,19,31,32,28,29,20,21,22,34,23,24,33,25,26,35,36,37,39,40,38,41,42,43,45,44,46/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(40,41)(42,43)/F:m/E:m/CRV:37.5,46.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;d10s11;d12s13;d14s15;s16d17;s18d19;;;s20;s21;s22;s27;;s31;s25s28;s30s31;s25s34;s26s33;s23;s37;d25;d26;d37;;;s24;s26s29;s32d42d43s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;/rC:;3.5,2.116,0;6.8391,10.3816,0;-.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;-.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;-4.8802,8.2699,0;-6.3827,7.4024,0;-4.3776,7.3994,0;-5.8801,6.5319,0;0,2.0104,0;3.5,4.1264,0;5.0981,9.3764,0;-5.8802,8.267,0;-4.875,6.5259,0;1.5,5.8764,0;3.366,7.3764,0;0,3.0104,0;3.5,5.8764,0;4.232,8.8764,0;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;-6.3802,9.133,0;-7.3802,9.133,0;1,6.7425,0;4.232,6.8764,0;-5.8802,9.9991,0;-3,4.0104,0;-3,6.0104,0;-4,5.0104,0;3.366,8.3764,0;-3,5.0104,0;0,-.5,0;3.5,1.616,0;7.2721,10.6316,0;-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;-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;-4.6308,8.7033,0;-6.8827,7.4031,0;-3.8776,7.4009,0;-6.1314,6.0996,0;-.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;-.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	DB02051_t0;DB02051_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02051_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02051_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02051_t0.sdf