CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195932 (2538682)

Formula C₃₄H₃₂N₂O₆S

MW 596.7

InChIKey FHRVMILORCISLR-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

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 5.18

logP 6.9692

PSA 119.18

MR 163.647

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.70525

PM7_Total_Energy_ev -6927.71963

PM7_Electronic_Energy_ev -72040.66296

PM7_Dipole_Debye 3.3835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 542.02

PM7_COSMO_Volue_cubic_ang 715.66

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 2.785055978195759

OPENEYE_Name ~{N}-[[2-[[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccc5c(c4)OCCO5

Canonical_SMILES O=C(c1ccccc1CNC(=O)c1ccc2c(c1)OCCO2)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1

InChI 1/C34H32N2O6S/c37-33(26-16-18-31-32(23-26)42-21-20-41-31)35-24-27-11-7-8-14-30(27)34(38)36-28(17-15-25-9-3-1-4-10-25)19-22-43(39,40)29-12-5-2-6-13-29/h1-14,16,18-19,22-23,28H,15,17,20-21,24H2,(H,35,37)(H,36,38)/f/h35-36H

InChI_3D 1S/C34H32N2O6S/c37-33(26-16-18-31-32(23-26)42-21-20-41-31)35-24-27-11-7-8-14-30(27)34(38)36-28(17-15-25-9-3-1-4-10-25)19-22-43(39,40)29-12-5-2-6-13-29/h1-14,16,18-19,22-23,28H,15,17,20-21,24H2,(H,35,37)(H,36,38)/b22-19+/t28-/m0/s1

AuxInfo 1/1/N:1,2,4,5,7,8,6,3,11,12,13,15,16,9,31,10,33,14,25,29,30,26,17,32,20,18,21,34,24,19,22,23,27,28,35,36,37,38,39,40,41,42,43/E:(3,4)(5,6)(9,10)(12,13)(39,40)/F:m/E:m/CRV:43.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;;s4;d5;s6;d10;s7;d8;;s10d17;d9;d11s12;d13s19;s14;s17d22;d15s16;;w25;s18;s19;;s29;s20;s21;s31;s25s33;s27s32;s28s34;d27;d28;;;s22s29;s23s30;s24s26d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s26;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;/rC:-8.3495,4.9693,0;-3.8537,-4.5819,0;-2.3867,2.6263,0;-8.8533,4.1055,0;-7.3495,4.9707,0;-1.5185,2.13,0;-4.8537,-4.5832,0;-3.3499,-3.718,0;-3.2535,2.1276,0;;-8.3521,3.2342,0;-6.8482,4.0994,0;-1.5171,1.1248,0;.8679,.5078,0;-5.355,-3.7119,0;-3.8511,-2.8467,0;.8679,-1.5035,0;0,-1.0057,0;-3.2521,1.1224,0;-7.347,3.2267,0;-2.3839,.6159,0;1.7358,0,0;1.7371,-1.0057,0;-4.8562,-2.8393,0;-5.3523,-.2404,0;-5.8536,-1.1057,0;-1.5143,-1.8829,0;-4.1189,.6237,0;3.4735,.0022,0;3.4748,-1.0035,0;-6.8483,2.3599,0;-2.3825,-.3841,0;-6.3496,1.4931,0;-5.8509,.6264,0;-2.381,-1.3841,0;-4.9841,1.125,0;-1.5129,-2.8829,0;-4.1204,-.3763,0;-6.2217,-2.4712,0;-4.4881,-1.4738,0;2.6012,.5067,0;2.6038,-1.5046,0;-5.3549,-1.9725,0;-8.5988,5.4027,0;-3.6044,-5.0153,0;-2.3874,3.1263,0;-9.3533,4.107,0;-7.0994,5.4037,0;-1.0862,2.3813,0;-5.1038,-5.0162,0;-2.8499,-3.7195,0;-3.6865,2.3776,0;-.4337,.2487,0;-8.604,2.8023,0;-6.3482,4.1001,0;-1.083,.8767,0;.8679,1.0078,0;-5.855,-3.7126,0;-3.5992,-2.4149,0;.8677,-2.0035,0;-4.8523,-.2412,0;-6.3536,-1.1049,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-7.2817,2.1106,0;-6.4149,2.6093,0;-1.8825,-.3834,0;-2.8825,-.3848,0;-6.783,1.2438,0;-5.9162,1.7425,0;-6.2843,.377,0;-2.8137,-1.6347,0;-4.9834,1.625,0;

Duplicates CHEMBL5195932

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195932.sdf

Formula	C₃₄H₃₂N₂O₆S
MW	596.7
InChIKey	FHRVMILORCISLR-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
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	5.18
logP	6.9692
PSA	119.18
MR	163.647
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.70525
PM7_Total_Energy_ev	-6927.71963
PM7_Electronic_Energy_ev	-72040.66296
PM7_Dipole_Debye	3.3835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	542.02
PM7_COSMO_Volue_cubic_ang	715.66
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	2.785055978195759
OPENEYE_Name	~{N}-[[2-[[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccc5c(c4)OCCO5
Canonical_SMILES	O=C(c1ccccc1CNC(=O)c1ccc2c(c1)OCCO2)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChI	1/C34H32N2O6S/c37-33(26-16-18-31-32(23-26)42-21-20-41-31)35-24-27-11-7-8-14-30(27)34(38)36-28(17-15-25-9-3-1-4-10-25)19-22-43(39,40)29-12-5-2-6-13-29/h1-14,16,18-19,22-23,28H,15,17,20-21,24H2,(H,35,37)(H,36,38)/f/h35-36H
InChI_3D	1S/C34H32N2O6S/c37-33(26-16-18-31-32(23-26)42-21-20-41-31)35-24-27-11-7-8-14-30(27)34(38)36-28(17-15-25-9-3-1-4-10-25)19-22-43(39,40)29-12-5-2-6-13-29/h1-14,16,18-19,22-23,28H,15,17,20-21,24H2,(H,35,37)(H,36,38)/b22-19+/t28-/m0/s1
AuxInfo	1/1/N:1,2,4,5,7,8,6,3,11,12,13,15,16,9,31,10,33,14,25,29,30,26,17,32,20,18,21,34,24,19,22,23,27,28,35,36,37,38,39,40,41,42,43/E:(3,4)(5,6)(9,10)(12,13)(39,40)/F:m/E:m/CRV:43.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;;s4;d5;s6;d10;s7;d8;;s10d17;d9;d11s12;d13s19;s14;s17d22;d15s16;;w25;s18;s19;;s29;s20;s21;s31;s25s33;s27s32;s28s34;d27;d28;;;s22s29;s23s30;s24s26d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s26;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;/rC:-8.3495,4.9693,0;-3.8537,-4.5819,0;-2.3867,2.6263,0;-8.8533,4.1055,0;-7.3495,4.9707,0;-1.5185,2.13,0;-4.8537,-4.5832,0;-3.3499,-3.718,0;-3.2535,2.1276,0;;-8.3521,3.2342,0;-6.8482,4.0994,0;-1.5171,1.1248,0;.8679,.5078,0;-5.355,-3.7119,0;-3.8511,-2.8467,0;.8679,-1.5035,0;0,-1.0057,0;-3.2521,1.1224,0;-7.347,3.2267,0;-2.3839,.6159,0;1.7358,0,0;1.7371,-1.0057,0;-4.8562,-2.8393,0;-5.3523,-.2404,0;-5.8536,-1.1057,0;-1.5143,-1.8829,0;-4.1189,.6237,0;3.4735,.0022,0;3.4748,-1.0035,0;-6.8483,2.3599,0;-2.3825,-.3841,0;-6.3496,1.4931,0;-5.8509,.6264,0;-2.381,-1.3841,0;-4.9841,1.125,0;-1.5129,-2.8829,0;-4.1204,-.3763,0;-6.2217,-2.4712,0;-4.4881,-1.4738,0;2.6012,.5067,0;2.6038,-1.5046,0;-5.3549,-1.9725,0;-8.5988,5.4027,0;-3.6044,-5.0153,0;-2.3874,3.1263,0;-9.3533,4.107,0;-7.0994,5.4037,0;-1.0862,2.3813,0;-5.1038,-5.0162,0;-2.8499,-3.7195,0;-3.6865,2.3776,0;-.4337,.2487,0;-8.604,2.8023,0;-6.3482,4.1001,0;-1.083,.8767,0;.8679,1.0078,0;-5.855,-3.7126,0;-3.5992,-2.4149,0;.8677,-2.0035,0;-4.8523,-.2412,0;-6.3536,-1.1049,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-7.2817,2.1106,0;-6.4149,2.6093,0;-1.8825,-.3834,0;-2.8825,-.3848,0;-6.783,1.2438,0;-5.9162,1.7425,0;-6.2843,.377,0;-2.8137,-1.6347,0;-4.9834,1.625,0;
Duplicates	CHEMBL5195932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195932.sdf