CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198991 (2541944)

Formula C₃₅H₃₄N₂O₆S

MW 610.72

InChIKey HIRIYNATORIAMB-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 14

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 5.24

logP 7.1103

PSA 119.18

MR 169.29

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.05813

PM7_Total_Energy_ev -7077.65451

PM7_Electronic_Energy_ev -74203.26301

PM7_Dipole_Debye 3.96995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 561.34

PM7_COSMO_Volue_cubic_ang 736.79

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 2.7840800970873785

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

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)Cc2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccc5c(c4)OCCO5

Canonical_SMILES O=C(c1ccc2c(c1)OCCO2)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Cc1ccccc1)CCc1ccccc1

InChI 1/C35H34N2O6S/c38-34(28-16-18-32-33(23-28)43-21-20-42-32)36-24-29-13-7-8-14-31(29)35(39)37-30(17-15-26-9-3-1-4-10-26)19-22-44(40,41)25-27-11-5-2-6-12-27/h1-14,16,18-19,22-23,30H,15,17,20-21,24-25H2,(H,36,38)(H,37,39)/f/h36-37H

InChI_3D 1S/C35H34N2O6S/c38-34(28-16-18-32-33(23-28)43-21-20-42-32)36-24-29-13-7-8-14-31(29)35(39)37-30(17-15-26-9-3-1-4-10-26)19-22-44(40,41)25-27-11-5-2-6-12-27/h1-14,16,18-19,22-23,30H,15,17,20-21,24-25H2,(H,36,38)(H,37,39)/b22-19+/t30-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,7,8,3,11,12,13,14,15,9,31,10,34,16,25,29,30,26,17,32,33,20,21,18,22,35,19,23,24,27,28,36,37,38,39,40,41,42,43,44/E:(3,4)(5,6)(9,10)(11,12)(40,41)/F:m/E:m/CRV:44.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d10;;s10d17;d9;d11s12;d13s14;d15s19;s16;s17d23;;w25;s18;s19;;s29;s20;s22;s21;s31;s25s34;s27s32;s28s35;d27;d28;;;s23s29;s24s30;s26s33d40d41;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;s34;s35;s36;s37;/rC:-8.3495,4.9693,0;-3.355,-5.4487,0;-2.3867,2.6263,0;-8.8533,4.1055,0;-7.3495,4.9707,0;-4.3551,-5.45,0;-2.8512,-4.5848,0;-1.5185,2.13,0;-3.2535,2.1276,0;;-8.3521,3.2342,0;-6.8482,4.0994,0;-4.8563,-4.5787,0;-3.3524,-3.7135,0;-1.5171,1.1248,0;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;-3.2521,1.1224,0;-7.347,3.2267,0;-4.3576,-3.7061,0;-2.3839,.6159,0;1.7358,0,0;1.7371,-1.0057,0;-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;-4.8562,-2.8393,0;-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;-4.4881,-1.4738,0;-6.2217,-2.4712,0;2.6012,.5067,0;2.6038,-1.5046,0;-5.3549,-1.9725,0;-8.5988,5.4027,0;-3.1057,-5.882,0;-2.3874,3.1263,0;-9.3533,4.107,0;-7.0994,5.4037,0;-4.6051,-5.883,0;-2.3512,-4.5863,0;-1.0862,2.3813,0;-3.6865,2.3776,0;-.4337,.2487,0;-8.604,2.8023,0;-6.3482,4.1001,0;-5.3563,-4.5794,0;-3.1005,-3.2816,0;-1.083,.8767,0;.8679,1.0078,0;.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;-5.2896,-3.0886,0;-4.4228,-2.5899,0;-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 CHEMBL5198991

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198991.sdf

Formula	C₃₅H₃₄N₂O₆S
MW	610.72
InChIKey	HIRIYNATORIAMB-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	14
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	5.24
logP	7.1103
PSA	119.18
MR	169.29
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.05813
PM7_Total_Energy_ev	-7077.65451
PM7_Electronic_Energy_ev	-74203.26301
PM7_Dipole_Debye	3.96995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	561.34
PM7_COSMO_Volue_cubic_ang	736.79
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	2.7840800970873785
OPENEYE_Name	~{N}-[[2-[[(~{E},1~{S})-3-benzylsulfonyl-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)Cc2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccc5c(c4)OCCO5
Canonical_SMILES	O=C(c1ccc2c(c1)OCCO2)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Cc1ccccc1)CCc1ccccc1
InChI	1/C35H34N2O6S/c38-34(28-16-18-32-33(23-28)43-21-20-42-32)36-24-29-13-7-8-14-31(29)35(39)37-30(17-15-26-9-3-1-4-10-26)19-22-44(40,41)25-27-11-5-2-6-12-27/h1-14,16,18-19,22-23,30H,15,17,20-21,24-25H2,(H,36,38)(H,37,39)/f/h36-37H
InChI_3D	1S/C35H34N2O6S/c38-34(28-16-18-32-33(23-28)43-21-20-42-32)36-24-29-13-7-8-14-31(29)35(39)37-30(17-15-26-9-3-1-4-10-26)19-22-44(40,41)25-27-11-5-2-6-12-27/h1-14,16,18-19,22-23,30H,15,17,20-21,24-25H2,(H,36,38)(H,37,39)/b22-19+/t30-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,7,8,3,11,12,13,14,15,9,31,10,34,16,25,29,30,26,17,32,33,20,21,18,22,35,19,23,24,27,28,36,37,38,39,40,41,42,43,44/E:(3,4)(5,6)(9,10)(11,12)(40,41)/F:m/E:m/CRV:44.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d10;;s10d17;d9;d11s12;d13s14;d15s19;s16;s17d23;;w25;s18;s19;;s29;s20;s22;s21;s31;s25s34;s27s32;s28s35;d27;d28;;;s23s29;s24s30;s26s33d40d41;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;s34;s35;s36;s37;/rC:-8.3495,4.9693,0;-3.355,-5.4487,0;-2.3867,2.6263,0;-8.8533,4.1055,0;-7.3495,4.9707,0;-4.3551,-5.45,0;-2.8512,-4.5848,0;-1.5185,2.13,0;-3.2535,2.1276,0;;-8.3521,3.2342,0;-6.8482,4.0994,0;-4.8563,-4.5787,0;-3.3524,-3.7135,0;-1.5171,1.1248,0;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;-3.2521,1.1224,0;-7.347,3.2267,0;-4.3576,-3.7061,0;-2.3839,.6159,0;1.7358,0,0;1.7371,-1.0057,0;-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;-4.8562,-2.8393,0;-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;-4.4881,-1.4738,0;-6.2217,-2.4712,0;2.6012,.5067,0;2.6038,-1.5046,0;-5.3549,-1.9725,0;-8.5988,5.4027,0;-3.1057,-5.882,0;-2.3874,3.1263,0;-9.3533,4.107,0;-7.0994,5.4037,0;-4.6051,-5.883,0;-2.3512,-4.5863,0;-1.0862,2.3813,0;-3.6865,2.3776,0;-.4337,.2487,0;-8.604,2.8023,0;-6.3482,4.1001,0;-5.3563,-4.5794,0;-3.1005,-3.2816,0;-1.083,.8767,0;.8679,1.0078,0;.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;-5.2896,-3.0886,0;-4.4228,-2.5899,0;-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	CHEMBL5198991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198991.sdf