CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04748_t1 (5079)

Formula C₃₄H₄₆N₆O₆S₂

MW 698.89

InChIKey IEPCFSOVHNREMM-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.66

logP 5.7629

PSA 189.2

MR 194.921

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.29424

PM7_Total_Energy_ev -8037.92978

PM7_Electronic_Energy_ev -95039.45945

PM7_Dipole_Debye 9.18531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 636.57

PM7_COSMO_Volue_cubic_ang 858.78

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.182194894146949

OPENEYE_Name (2~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-[4-(nitrosomethyl)phenyl]sulfonyl-amino]propyl]-3-methyl-2-[3-[(2-methylthiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanamide

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)CN=O)O)NC(=O)C(C(C)C)N3C(=O)N(CC3)Cc4csc(n4)C

Canonical_SMILES O=NCc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(C1=O)Cc1csc(n1)C)C(C)C)O)CC(C)C

InChI 1/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,22-24,30-32,41H,15-21H2,1-5H3,(H,37,42)/f/h37H

InChI_3D 1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,22-24,30-32,41H,15-21H2,1-5H3,(H,37,42)/t30-,31+,32-/m0/s1

AuxInfo 1/1/N:22,23,24,25,21,1,2,3,6,7,4,5,8,9,19,20,26,17,28,27,29,10,31,32,15,12,11,14,13,33,34,30,18,16,36,35,39,37,40,38,45,42,41,46,43,44,47,48/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(45,46)/F:m/E:m/CRV:48.6/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;d10;;;s11;;;s19;s15;;;;;s12;s14;;;s18;s22s23s28;s24s25s30;s26;s29s33;s14d15;s17;s16s19s27;s16s20s30;s18s33;s28s29;d16;d18;;;s34;d36;s10s15;s13s40d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s39;s45;/rC:-1.371,-8.7892,0;-.7007,-8.0471,0;-2.35,-8.5855,0;-9.5337,-4.754,0;-8.3745,-3.4631,0;-1.0126,-7.0915,0;-2.6619,-7.6299,0;-8.7858,-5.4256,0;-7.6266,-4.1347,0;-.3065,.9519,0;-9.3243,-3.7761,0;-1.9948,-6.8781,0;-7.8285,-5.1194,0;;1.3131,.9519,0;-2.1793,-1.614,0;-10.0683,-3.108,0;-3.1306,-3.8301,0;-.8684,-2.5689,0;-1.6791,-3.1544,0;2.2646,1.2597,0;-7.732,-8.2059,0;-6.9602,-9.3909,0;-4.7018,-2.2391,0;-4.0615,-.9781,0;-2.5378,-5.2144,0;-.5889,-.8082,0;-6.547,-7.434,0;-5.3897,-6.1453,0;-3.4409,-2.8794,0;-6.7536,-8.4125,0;-3.7512,-1.9288,0;-3.4884,-5.5247,0;-4.4391,-5.835,0;1.0014,0,0;-10.8124,-2.4399,0;-1.1777,-1.6165,0;-2.4903,-2.5691,0;-3.7987,-4.5741,0;-6.3404,-6.4556,0;-2.7659,-.8041,0;-2.1522,-4.0366,0;-7.7525,-6.5315,0;-6.4163,-5.0434,0;-4.1288,-6.7857,0;-10.6058,-1.4615,0;.5007,1.5426,0;-7.0844,-5.7875,0;-1.2158,-9.2645,0;-.2116,-8.1511,0;-2.6835,-8.958,0;-10.0093,-4.9085,0;-8.2719,-2.9737,0;-.6774,-6.7205,0;-3.1514,-7.528,0;-8.8906,-5.9145,0;-7.1517,-3.9781,0;-.7821,1.1062,0;-9.7343,-2.736,0;-10.4024,-3.48,0;-.4115,-2.366,0;-.6193,-3.0024,0;-1.3449,-3.5263,0;-2.0133,-3.5264,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-7.6287,-7.7167,0;-7.8353,-8.6951,0;-8.2212,-8.1026,0;-7.4494,-9.2876,0;-6.4709,-9.4942,0;-7.0635,-9.8801,0;-4.5467,-2.7144,0;-4.857,-1.7637,0;-5.1772,-2.3942,0;-3.5862,-.823,0;-4.5368,-1.1333,0;-4.2166,-.5028,0;-2.693,-4.7391,0;-2.0625,-5.0593,0;-.1847,-1.1027,0;-.993,-.5138,0;-6.0578,-7.5373,0;-7.0362,-7.3307,0;-5.5449,-5.67,0;-5.2346,-6.6206,0;-3.9162,-3.0346,0;-6.2643,-8.5158,0;-3.2759,-1.7736,0;-3.3333,-6.0001,0;-4.5942,-5.3597,0;-4.288,-4.4708,0;-4.4629,-7.1577,0;

Duplicates DB04748_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04748_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04748_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04748_t1.sdf

Formula	C₃₄H₄₆N₆O₆S₂
MW	698.89
InChIKey	IEPCFSOVHNREMM-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.66
logP	5.7629
PSA	189.2
MR	194.921
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.29424
PM7_Total_Energy_ev	-8037.92978
PM7_Electronic_Energy_ev	-95039.45945
PM7_Dipole_Debye	9.18531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	636.57
PM7_COSMO_Volue_cubic_ang	858.78
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.182194894146949
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-[4-(nitrosomethyl)phenyl]sulfonyl-amino]propyl]-3-methyl-2-[3-[(2-methylthiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)CN=O)O)NC(=O)C(C(C)C)N3C(=O)N(CC3)Cc4csc(n4)C
Canonical_SMILES	O=NCc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(C1=O)Cc1csc(n1)C)C(C)C)O)CC(C)C
InChI	1/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,22-24,30-32,41H,15-21H2,1-5H3,(H,37,42)/f/h37H
InChI_3D	1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,22-24,30-32,41H,15-21H2,1-5H3,(H,37,42)/t30-,31+,32-/m0/s1
AuxInfo	1/1/N:22,23,24,25,21,1,2,3,6,7,4,5,8,9,19,20,26,17,28,27,29,10,31,32,15,12,11,14,13,33,34,30,18,16,36,35,39,37,40,38,45,42,41,46,43,44,47,48/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(45,46)/F:m/E:m/CRV:48.6/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;s4d5;d6s7;s8d9;d10;;;s11;;;s19;s15;;;;;s12;s14;;;s18;s22s23s28;s24s25s30;s26;s29s33;s14d15;s17;s16s19s27;s16s20s30;s18s33;s28s29;d16;d18;;;s34;d36;s10s15;s13s40d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s39;s45;/rC:-1.371,-8.7892,0;-.7007,-8.0471,0;-2.35,-8.5855,0;-9.5337,-4.754,0;-8.3745,-3.4631,0;-1.0126,-7.0915,0;-2.6619,-7.6299,0;-8.7858,-5.4256,0;-7.6266,-4.1347,0;-.3065,.9519,0;-9.3243,-3.7761,0;-1.9948,-6.8781,0;-7.8285,-5.1194,0;;1.3131,.9519,0;-2.1793,-1.614,0;-10.0683,-3.108,0;-3.1306,-3.8301,0;-.8684,-2.5689,0;-1.6791,-3.1544,0;2.2646,1.2597,0;-7.732,-8.2059,0;-6.9602,-9.3909,0;-4.7018,-2.2391,0;-4.0615,-.9781,0;-2.5378,-5.2144,0;-.5889,-.8082,0;-6.547,-7.434,0;-5.3897,-6.1453,0;-3.4409,-2.8794,0;-6.7536,-8.4125,0;-3.7512,-1.9288,0;-3.4884,-5.5247,0;-4.4391,-5.835,0;1.0014,0,0;-10.8124,-2.4399,0;-1.1777,-1.6165,0;-2.4903,-2.5691,0;-3.7987,-4.5741,0;-6.3404,-6.4556,0;-2.7659,-.8041,0;-2.1522,-4.0366,0;-7.7525,-6.5315,0;-6.4163,-5.0434,0;-4.1288,-6.7857,0;-10.6058,-1.4615,0;.5007,1.5426,0;-7.0844,-5.7875,0;-1.2158,-9.2645,0;-.2116,-8.1511,0;-2.6835,-8.958,0;-10.0093,-4.9085,0;-8.2719,-2.9737,0;-.6774,-6.7205,0;-3.1514,-7.528,0;-8.8906,-5.9145,0;-7.1517,-3.9781,0;-.7821,1.1062,0;-9.7343,-2.736,0;-10.4024,-3.48,0;-.4115,-2.366,0;-.6193,-3.0024,0;-1.3449,-3.5263,0;-2.0133,-3.5264,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-7.6287,-7.7167,0;-7.8353,-8.6951,0;-8.2212,-8.1026,0;-7.4494,-9.2876,0;-6.4709,-9.4942,0;-7.0635,-9.8801,0;-4.5467,-2.7144,0;-4.857,-1.7637,0;-5.1772,-2.3942,0;-3.5862,-.823,0;-4.5368,-1.1333,0;-4.2166,-.5028,0;-2.693,-4.7391,0;-2.0625,-5.0593,0;-.1847,-1.1027,0;-.993,-.5138,0;-6.0578,-7.5373,0;-7.0362,-7.3307,0;-5.5449,-5.67,0;-5.2346,-6.6206,0;-3.9162,-3.0346,0;-6.2643,-8.5158,0;-3.2759,-1.7736,0;-3.3333,-6.0001,0;-4.5942,-5.3597,0;-4.288,-4.4708,0;-4.4629,-7.1577,0;
Duplicates	DB04748_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04748_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04748_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04748_t1.sdf