CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194919 (2537573)

Formula C₂₈H₂₈N₄O₅S

MW 532.61

InChIKey KQOLCZKNOHSFNL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 5.817

PSA 153.04

MR 149.251

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.73586

PM7_Total_Energy_ev -6212.97876

PM7_Electronic_Energy_ev -54525.09458

PM7_Dipole_Debye 11.77717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 540.95

PM7_COSMO_Volue_cubic_ang 620.81

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 3.1578947368421053

OPENEYE_Name ~{N}-(2-aminophenyl)-3-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]anilino]propanamide

SMILES c1ccc(c(c1)N)NC(=O)CCNc2ccc(cc2)c3nc(cs3)C(=O)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1csc(n1)c1ccc(cc1)NCCC(=O)Nc1ccccc1N

InChI 1/C28H28N4O5S/c1-35-23-14-18(15-24(36-2)27(23)37-3)26(34)22-16-38-28(32-22)17-8-10-19(11-9-17)30-13-12-25(33)31-21-7-5-4-6-20(21)29/h4-11,14-16,30H,12-13,29H2,1-3H3,(H,31,33)/f/h31H

InChI_3D 1S/C28H28N4O5S/c1-35-23-14-18(15-24(36-2)27(23)37-3)26(34)22-16-38-28(32-22)17-8-10-19(11-9-17)30-13-12-25(33)31-21-7-5-4-6-20(21)29/h4-11,14-16,30H,12-13,29H2,1-3H3,(H,31,33)

AuxInfo 1/1/N:24,25,26,1,2,5,6,3,4,7,8,27,28,9,10,11,12,13,14,15,16,20,17,18,23,22,19,21,30,32,31,29,34,33,35,36,37,38/E:(1,2)(8,9)(10,11)(14,15)(23,24)(35,36)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;s7d8;d5;d6s15;s9;d10;d17s18;d11;s12;s13s20;;;;;s23;s27;s20d21;s15;s16s23;s14s28;d22;d23;s17s24;s18s25;s19s26;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s30;s31;s32;/rC:5.644,8.7336,0;6.3883,8.0656,0;2.4709,2.2382,0;3.0049,.5874,0;4.6917,8.4286,0;6.178,7.0827,0;3.4274,2.5475,0;3.9613,.8967,0;-2.1698,-1.5124,0;-1.9861,.2129,0;-.3065,.9519,0;2.2646,1.2597,0;-1.5832,-.7024,0;4.1774,1.8784,0;4.4814,7.4457,0;5.2234,6.7677,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;-.5889,-.8082,0;5.7565,5.1197,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;5.5473,4.1419,0;5.3381,3.164,0;1.0014,0,0;3.529,7.1407,0;5.0142,5.7898,0;5.1289,2.1861,0;-.1833,-1.7223,0;6.708,5.4275,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;5.7486,9.2226,0;6.8638,8.2202,0;2.0993,2.5727,0;2.8996,.0986,0;4.321,8.7642,0;6.5501,6.7487,0;3.5305,3.0368,0;4.3314,.5606,0;-1.9663,-1.9691,0;-1.6911,.6166,0;-.7821,1.1062,0;-2.8911,-2.9247,0;-3.804,-3.3329,0;-3.1435,-3.5853,0;-4.437,.8463,0;-4.3282,1.8404,0;-4.8796,1.3977,0;-4.7615,-1.4864,0;-5.5697,-.8976,0;-5.46,-1.5961,0;6.0362,4.0373,0;5.0583,4.2465,0;5.827,3.0594,0;4.8491,3.2686,0;3.4229,6.6521,0;3.1588,7.4769,0;4.5385,5.636,0;5.5,1.8511,0;

Duplicates CHEMBL5194919

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194919.sdf

Formula	C₂₈H₂₈N₄O₅S
MW	532.61
InChIKey	KQOLCZKNOHSFNL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	5.817
PSA	153.04
MR	149.251
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.73586
PM7_Total_Energy_ev	-6212.97876
PM7_Electronic_Energy_ev	-54525.09458
PM7_Dipole_Debye	11.77717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	540.95
PM7_COSMO_Volue_cubic_ang	620.81
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	3.1578947368421053
OPENEYE_Name	~{N}-(2-aminophenyl)-3-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]anilino]propanamide
SMILES	c1ccc(c(c1)N)NC(=O)CCNc2ccc(cc2)c3nc(cs3)C(=O)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1csc(n1)c1ccc(cc1)NCCC(=O)Nc1ccccc1N
InChI	1/C28H28N4O5S/c1-35-23-14-18(15-24(36-2)27(23)37-3)26(34)22-16-38-28(32-22)17-8-10-19(11-9-17)30-13-12-25(33)31-21-7-5-4-6-20(21)29/h4-11,14-16,30H,12-13,29H2,1-3H3,(H,31,33)/f/h31H
InChI_3D	1S/C28H28N4O5S/c1-35-23-14-18(15-24(36-2)27(23)37-3)26(34)22-16-38-28(32-22)17-8-10-19(11-9-17)30-13-12-25(33)31-21-7-5-4-6-20(21)29/h4-11,14-16,30H,12-13,29H2,1-3H3,(H,31,33)
AuxInfo	1/1/N:24,25,26,1,2,5,6,3,4,7,8,27,28,9,10,11,12,13,14,15,16,20,17,18,23,22,19,21,30,32,31,29,34,33,35,36,37,38/E:(1,2)(8,9)(10,11)(14,15)(23,24)(35,36)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;s7d8;d5;d6s15;s9;d10;d17s18;d11;s12;s13s20;;;;;s23;s27;s20d21;s15;s16s23;s14s28;d22;d23;s17s24;s18s25;s19s26;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s30;s31;s32;/rC:5.644,8.7336,0;6.3883,8.0656,0;2.4709,2.2382,0;3.0049,.5874,0;4.6917,8.4286,0;6.178,7.0827,0;3.4274,2.5475,0;3.9613,.8967,0;-2.1698,-1.5124,0;-1.9861,.2129,0;-.3065,.9519,0;2.2646,1.2597,0;-1.5832,-.7024,0;4.1774,1.8784,0;4.4814,7.4457,0;5.2234,6.7677,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;-.5889,-.8082,0;5.7565,5.1197,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;5.5473,4.1419,0;5.3381,3.164,0;1.0014,0,0;3.529,7.1407,0;5.0142,5.7898,0;5.1289,2.1861,0;-.1833,-1.7223,0;6.708,5.4275,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;5.7486,9.2226,0;6.8638,8.2202,0;2.0993,2.5727,0;2.8996,.0986,0;4.321,8.7642,0;6.5501,6.7487,0;3.5305,3.0368,0;4.3314,.5606,0;-1.9663,-1.9691,0;-1.6911,.6166,0;-.7821,1.1062,0;-2.8911,-2.9247,0;-3.804,-3.3329,0;-3.1435,-3.5853,0;-4.437,.8463,0;-4.3282,1.8404,0;-4.8796,1.3977,0;-4.7615,-1.4864,0;-5.5697,-.8976,0;-5.46,-1.5961,0;6.0362,4.0373,0;5.0583,4.2465,0;5.827,3.0594,0;4.8491,3.2686,0;3.4229,6.6521,0;3.1588,7.4769,0;4.5385,5.636,0;5.5,1.8511,0;
Duplicates	CHEMBL5194919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194919.sdf