CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194222 (2536813)

Formula C₃₂H₃₀N₂O₅S

MW 554.66

InChIKey YPCUAHFZTUEWPH-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.7

logP 6.9036

PSA 120.95

MR 154.8

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.77401

PM7_Total_Energy_ev -6360.1764

PM7_Electronic_Energy_ev -62881.38641

PM7_Dipole_Debye 3.28239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 519.89

PM7_COSMO_Volue_cubic_ang 677.12

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 2.9629574565416283

OPENEYE_Name ~{N}-[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]-2-[[(3-hydroxybenzoyl)amino]methyl]benzamide

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)c3ccccc3CNC(=O)c4cccc(c4)O

Canonical_SMILES Oc1cccc(c1)C(=O)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1

InChI 1/C32H30N2O5S/c35-28-14-9-13-25(22-28)31(36)33-23-26-12-7-8-17-30(26)32(37)34-27(19-18-24-10-3-1-4-11-24)20-21-40(38,39)29-15-5-2-6-16-29/h1-17,20-22,27,35H,18-19,23H2,(H,33,36)(H,34,37)/f/h33-34H

InChI_3D 1S/C32H30N2O5S/c35-28-14-9-13-25(22-28)31(36)33-23-26-12-7-8-17-30(26)32(37)34-27(19-18-24-10-3-1-4-11-24)20-21-40(38,39)29-15-5-2-6-16-29/h1-17,20-22,27,35H,18-19,23H2,(H,33,36)(H,34,37)/b21-20+/t27-/m0/s1

AuxInfo 1/1/N:1,2,4,5,7,8,6,3,9,12,13,14,11,15,16,17,10,29,31,25,26,18,30,21,19,22,32,23,24,20,27,28,33,34,39,35,36,37,38,40/E:(3,4)(5,6)(10,11)(15,16)(38,39)/F:m/E:m/CRV:40.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;;s3;d9;s4;d5;s6;s9;s7;d8;;s11d18;d10;d12s13;d14s20;d15s18;d16s17;;w25;s19;s20;s21;s22;s29;s25s31;s27s30;s28s32;d27;d28;;;s23;s24s26d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s26;s29;s29;s30;s30;s31;s31;s32;s33;s34;s39;/rC:;-.866,10.5208,0;4.0001,5.0044,0;-.8675,.4975,0;.8675,.4975,0;4.5051,5.8675,0;-1.7335,10.0233,0;.0015,10.0233,0;5.7564,8.4687,0;3,5.0044,0;4.7564,8.476,0;-.8675,1.5027,0;.8675,1.5027,0;4.0051,6.7395,0;6.2628,9.337,0;-1.7335,9.0181,0;.0015,9.0181,0;4.7641,10.2111,0;4.2577,9.3428,0;2.5,5.8764,0;0,2.0104,0;3,6.7484,0;5.7692,10.2126,0;-.866,8.5104,0;0,6.0104,0;-.866,6.5104,0;2.5077,9.3479,0;1.5,5.8764,0;0,3.0104,0;2.5026,7.6159,0;0,4.0104,0;0,5.0104,0;2.0051,8.4834,0;1,5.0104,0;2.0102,10.2154,0;1,6.7425,0;-1.866,7.5104,0;.134,7.5104,0;6.273,11.0764,0;-.866,7.5104,0;0,-.5,0;-.866,11.0208,0;4.2488,4.5706,0;-1.3001,.2469,0;1.3001,.2469,0;5.0051,5.8653,0;-2.1662,10.2739,0;.4341,10.2739,0;6.0038,8.0342,0;2.7494,4.5718,0;4.5045,8.0441,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2577,7.171,0;6.7628,9.3333,0;-2.1673,8.7694,0;.4352,8.7694,0;4.5147,10.6444,0;.433,6.2604,0;-1.299,6.2604,0;-.5,3.0104,0;.5,3.0104,0;2.9363,7.8646,0;2.0688,7.3672,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;1.5051,8.4849,0;1.25,4.5774,0;6.773,11.0742,0;

Duplicates CHEMBL5194222

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194222.sdf

Formula	C₃₂H₃₀N₂O₅S
MW	554.66
InChIKey	YPCUAHFZTUEWPH-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.7
logP	6.9036
PSA	120.95
MR	154.8
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.77401
PM7_Total_Energy_ev	-6360.1764
PM7_Electronic_Energy_ev	-62881.38641
PM7_Dipole_Debye	3.28239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	519.89
PM7_COSMO_Volue_cubic_ang	677.12
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	2.9629574565416283
OPENEYE_Name	~{N}-[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]-2-[[(3-hydroxybenzoyl)amino]methyl]benzamide
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)c3ccccc3CNC(=O)c4cccc(c4)O
Canonical_SMILES	Oc1cccc(c1)C(=O)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChI	1/C32H30N2O5S/c35-28-14-9-13-25(22-28)31(36)33-23-26-12-7-8-17-30(26)32(37)34-27(19-18-24-10-3-1-4-11-24)20-21-40(38,39)29-15-5-2-6-16-29/h1-17,20-22,27,35H,18-19,23H2,(H,33,36)(H,34,37)/f/h33-34H
InChI_3D	1S/C32H30N2O5S/c35-28-14-9-13-25(22-28)31(36)33-23-26-12-7-8-17-30(26)32(37)34-27(19-18-24-10-3-1-4-11-24)20-21-40(38,39)29-15-5-2-6-16-29/h1-17,20-22,27,35H,18-19,23H2,(H,33,36)(H,34,37)/b21-20+/t27-/m0/s1
AuxInfo	1/1/N:1,2,4,5,7,8,6,3,9,12,13,14,11,15,16,17,10,29,31,25,26,18,30,21,19,22,32,23,24,20,27,28,33,34,39,35,36,37,38,40/E:(3,4)(5,6)(10,11)(15,16)(38,39)/F:m/E:m/CRV:40.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;;s3;d9;s4;d5;s6;s9;s7;d8;;s11d18;d10;d12s13;d14s20;d15s18;d16s17;;w25;s19;s20;s21;s22;s29;s25s31;s27s30;s28s32;d27;d28;;;s23;s24s26d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s26;s29;s29;s30;s30;s31;s31;s32;s33;s34;s39;/rC:;-.866,10.5208,0;4.0001,5.0044,0;-.8675,.4975,0;.8675,.4975,0;4.5051,5.8675,0;-1.7335,10.0233,0;.0015,10.0233,0;5.7564,8.4687,0;3,5.0044,0;4.7564,8.476,0;-.8675,1.5027,0;.8675,1.5027,0;4.0051,6.7395,0;6.2628,9.337,0;-1.7335,9.0181,0;.0015,9.0181,0;4.7641,10.2111,0;4.2577,9.3428,0;2.5,5.8764,0;0,2.0104,0;3,6.7484,0;5.7692,10.2126,0;-.866,8.5104,0;0,6.0104,0;-.866,6.5104,0;2.5077,9.3479,0;1.5,5.8764,0;0,3.0104,0;2.5026,7.6159,0;0,4.0104,0;0,5.0104,0;2.0051,8.4834,0;1,5.0104,0;2.0102,10.2154,0;1,6.7425,0;-1.866,7.5104,0;.134,7.5104,0;6.273,11.0764,0;-.866,7.5104,0;0,-.5,0;-.866,11.0208,0;4.2488,4.5706,0;-1.3001,.2469,0;1.3001,.2469,0;5.0051,5.8653,0;-2.1662,10.2739,0;.4341,10.2739,0;6.0038,8.0342,0;2.7494,4.5718,0;4.5045,8.0441,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2577,7.171,0;6.7628,9.3333,0;-2.1673,8.7694,0;.4352,8.7694,0;4.5147,10.6444,0;.433,6.2604,0;-1.299,6.2604,0;-.5,3.0104,0;.5,3.0104,0;2.9363,7.8646,0;2.0688,7.3672,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;1.5051,8.4849,0;1.25,4.5774,0;6.773,11.0742,0;
Duplicates	CHEMBL5194222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194222.sdf