CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04502 (4809)

Formula C₃₄H₃₆N₂O₆S

MW 600.73

InChIKey SUGQHICXCRBQOI-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.87

logP 7.3032

PSA 119.18

MR 166.099

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.36476

PM7_Total_Energy_ev -6983.02004

PM7_Electronic_Energy_ev -72654.91803

PM7_Dipole_Debye 4.19224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 575.98

PM7_COSMO_Volue_cubic_ang 739.19

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.668561768566116

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

SMILES c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](CCS(=O)(=O)Oc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1

InChI 1/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/f/h35-36H

InChI_3D 1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,27,30,31,32,28,29,21,22,23,34,24,33,25,26,35,36,37,38,39,40,42,41,43/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(39,40)/F:m/E:m/CRV:43.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;s21;s22;s23;s27;;s31;s25s28;s30s31;s25s34;s26s33;d25;d26;;;s24;s26s29;s32d39d40s41;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;s34;s35;s36;/rC:;3.5,2.116,0;6.8391,10.3816,0;-5.8802,8.267,0;-.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;-4.8802,8.2699,0;-6.3827,7.4024,0;-.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;-4.3776,7.3994,0;-5.8801,6.5319,0;0,2.0104,0;3.5,4.1264,0;5.0981,9.3764,0;-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;1,6.7425,0;4.232,6.8764,0;-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;-6.1302,8.7,0;-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;-4.6308,8.7033,0;-6.8827,7.4031,0;-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;-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 DB04502

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04502.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04502.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04502.sdf

Formula	C₃₄H₃₆N₂O₆S
MW	600.73
InChIKey	SUGQHICXCRBQOI-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.87
logP	7.3032
PSA	119.18
MR	166.099
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.36476
PM7_Total_Energy_ev	-6983.02004
PM7_Electronic_Energy_ev	-72654.91803
PM7_Dipole_Debye	4.19224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	575.98
PM7_COSMO_Volue_cubic_ang	739.19
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.668561768566116
OPENEYE_Name	phenyl (3~{S})-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-5-phenyl-pentane-1-sulfonate
SMILES	c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](CCS(=O)(=O)Oc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1
InChI	1/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/f/h35-36H
InChI_3D	1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,27,30,31,32,28,29,21,22,23,34,24,33,25,26,35,36,37,38,39,40,42,41,43/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(39,40)/F:m/E:m/CRV:43.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;s21;s22;s23;s27;;s31;s25s28;s30s31;s25s34;s26s33;d25;d26;;;s24;s26s29;s32d39d40s41;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;s34;s35;s36;/rC:;3.5,2.116,0;6.8391,10.3816,0;-5.8802,8.267,0;-.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;-4.8802,8.2699,0;-6.3827,7.4024,0;-.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;-4.3776,7.3994,0;-5.8801,6.5319,0;0,2.0104,0;3.5,4.1264,0;5.0981,9.3764,0;-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;1,6.7425,0;4.232,6.8764,0;-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;-6.1302,8.7,0;-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;-4.6308,8.7033,0;-6.8827,7.4031,0;-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;-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	DB04502
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04502.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04502.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04502.sdf