CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03157 (3431)

Formula C₃₃H₃₃N₃O₇S₂

MW 647.76

InChIKey LUBOPDUYHWABFG-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.04

logP 7.4194

PSA 150.08

MR 175.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.05893

PM7_Total_Energy_ev -7476.2774

PM7_Electronic_Energy_ev -82671.78793

PM7_Dipole_Debye 11.30512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 524.25

PM7_COSMO_Volue_cubic_ang 740.01

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 3.309864543388723

OPENEYE_Name (2~{S})-2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]-3-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyloxy]phenyl]propanoic acid

SMILES c1cc2c(cccc2S(=O)(=O)NC(C(=O)O)Cc3ccc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)c(c1)N(C)C

Canonical_SMILES OC(=O)[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1cccc2N(C)C

InChI 1/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/f/h37H

InChI_3D 1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,2,3,4,7,8,5,6,11,12,15,16,9,10,13,14,32,21,24,17,18,19,20,33,22,23,25,26,27,34,35,36,37,42,38,39,40,41,43,44,45/E:(1,2)(3,4)(17,18)(19,20)(37,38)(39,40)(41,42)/F:28,29,30,31,1,2,3,4,7,8,5,6,11,12,15,16,9,10,13,14,32,21,24,17,18,19,20,33,22,23,25,26,27,34,35,36,42,37,38,39,40,41,43,44,45/E:(1,2)(3,4)(17,18)(19,20)(39,40)(41,42)/CRV:44.6,45.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s1;s2;d9;s10;s3;s4;s7;s8;s5d17;s6d18;s9d10;d11s17;d12s18;s13d14;d15s19;d16s20;;;;;;s21;s27s32;s33;s22s28s29;s23s30s31;d27;;;;;s27;s24;s25s34d38d39;s26d40d41s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s42;/rC:0,1.0057,0;-1.9417,12.3415,0;3.4748,.0022,0;-2.9452,8.8667,0;.8679,1.5135,0;-1.4339,11.4736,0;2.6038,-.4989,0;-3.4463,9.7377,0;1.4539,6.4885,0;2.9541,7.36,0;;-2.9474,12.3415,0;.949,7.3577,0;2.4492,8.2292,0;3.4735,1.0079,0;-1.9395,8.868,0;1.7371,0,0;-2.9474,10.6044,0;1.7358,1.0057,0;-1.9417,10.6057,0;2.4539,6.4941,0;.8679,-.4978,0;-3.4452,11.4736,0;1.4441,8.2324,0;2.6012,1.5124,0;-1.435,9.7403,0;3.9609,3.9,0;1.7334,-1.9981,0;.0014,-1.9975,0;-5.6954,10.6083,0;-5.6949,12.3404,0;2.9562,5.6294,0;3.4585,4.7647,0;2.5939,4.2624,0;.8676,-1.4978,0;-5.1952,11.4742,0;3.4632,3.0327,0;1.5965,3.2597,0;3.5965,3.2651,0;-.4376,10.743,0;-.4323,8.743,0;4.9608,3.9027,0;.565,9.7456,0;2.5965,3.2624,0;-.435,9.743,0;-.4337,1.2544,0;-1.6929,12.7752,0;3.9078,-.2479,0;-3.1952,8.4337,0;.8679,2.0135,0;-.9339,11.4736,0;2.6037,-.9989,0;-3.9463,9.7378,0;1.2057,6.0545,0;3.4541,7.3606,0;-.4327,-.2506,0;-3.198,12.7742,0;.449,7.3549,0;2.6993,8.6621,0;3.9064,1.258,0;-1.6894,8.4351,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;-5.2625,10.3582,0;-6.1284,10.8584,0;-5.9456,10.1754,0;-6.128,12.0905,0;-5.2618,12.5902,0;-5.9447,12.7734,0;3.3886,5.8805,0;2.5239,5.3782,0;3.8909,5.0159,0;2.1602,4.5112,0;5.212,3.4703,0;

Duplicates DB03157

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03157.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03157.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03157.sdf

Formula	C₃₃H₃₃N₃O₇S₂
MW	647.76
InChIKey	LUBOPDUYHWABFG-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.04
logP	7.4194
PSA	150.08
MR	175.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.05893
PM7_Total_Energy_ev	-7476.2774
PM7_Electronic_Energy_ev	-82671.78793
PM7_Dipole_Debye	11.30512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	524.25
PM7_COSMO_Volue_cubic_ang	740.01
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	3.309864543388723
OPENEYE_Name	(2~{S})-2-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]-3-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyloxy]phenyl]propanoic acid
SMILES	c1cc2c(cccc2S(=O)(=O)NC(C(=O)O)Cc3ccc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)c(c1)N(C)C
Canonical_SMILES	OC(=O)[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI	1/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/f/h37H
InChI_3D	1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,2,3,4,7,8,5,6,11,12,15,16,9,10,13,14,32,21,24,17,18,19,20,33,22,23,25,26,27,34,35,36,37,42,38,39,40,41,43,44,45/E:(1,2)(3,4)(17,18)(19,20)(37,38)(39,40)(41,42)/F:28,29,30,31,1,2,3,4,7,8,5,6,11,12,15,16,9,10,13,14,32,21,24,17,18,19,20,33,22,23,25,26,27,34,35,36,42,37,38,39,40,41,43,44,45/E:(1,2)(3,4)(17,18)(19,20)(39,40)(41,42)/CRV:44.6,45.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s1;s2;d9;s10;s3;s4;s7;s8;s5d17;s6d18;s9d10;d11s17;d12s18;s13d14;d15s19;d16s20;;;;;;s21;s27s32;s33;s22s28s29;s23s30s31;d27;;;;;s27;s24;s25s34d38d39;s26d40d41s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s42;/rC:0,1.0057,0;-1.9417,12.3415,0;3.4748,.0022,0;-2.9452,8.8667,0;.8679,1.5135,0;-1.4339,11.4736,0;2.6038,-.4989,0;-3.4463,9.7377,0;1.4539,6.4885,0;2.9541,7.36,0;;-2.9474,12.3415,0;.949,7.3577,0;2.4492,8.2292,0;3.4735,1.0079,0;-1.9395,8.868,0;1.7371,0,0;-2.9474,10.6044,0;1.7358,1.0057,0;-1.9417,10.6057,0;2.4539,6.4941,0;.8679,-.4978,0;-3.4452,11.4736,0;1.4441,8.2324,0;2.6012,1.5124,0;-1.435,9.7403,0;3.9609,3.9,0;1.7334,-1.9981,0;.0014,-1.9975,0;-5.6954,10.6083,0;-5.6949,12.3404,0;2.9562,5.6294,0;3.4585,4.7647,0;2.5939,4.2624,0;.8676,-1.4978,0;-5.1952,11.4742,0;3.4632,3.0327,0;1.5965,3.2597,0;3.5965,3.2651,0;-.4376,10.743,0;-.4323,8.743,0;4.9608,3.9027,0;.565,9.7456,0;2.5965,3.2624,0;-.435,9.743,0;-.4337,1.2544,0;-1.6929,12.7752,0;3.9078,-.2479,0;-3.1952,8.4337,0;.8679,2.0135,0;-.9339,11.4736,0;2.6037,-.9989,0;-3.9463,9.7378,0;1.2057,6.0545,0;3.4541,7.3606,0;-.4327,-.2506,0;-3.198,12.7742,0;.449,7.3549,0;2.6993,8.6621,0;3.9064,1.258,0;-1.6894,8.4351,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;-5.2625,10.3582,0;-6.1284,10.8584,0;-5.9456,10.1754,0;-6.128,12.0905,0;-5.2618,12.5902,0;-5.9447,12.7734,0;3.3886,5.8805,0;2.5239,5.3782,0;3.8909,5.0159,0;2.1602,4.5112,0;5.212,3.4703,0;
Duplicates	DB03157
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03157.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03157.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03157.sdf