CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185740_p0 (2527539)

Formula C₂₄H₂₇N₃O₂S

MW 421.56

InChIKey RAYWEWGGWSDWQY-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 5.2361

PSA 89.68

MR 123.106

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.85229

PM7_Total_Energy_ev -4637.9655

PM7_Electronic_Energy_ev -40754.60799

PM7_Dipole_Debye 7.49505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 441.16

PM7_COSMO_Volue_cubic_ang 531.46

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 3.296970101441538

OPENEYE_Name ~{N}-[3-[[3-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide

SMILES c1cc(cc(c1)NC(=O)c2cccs2)C(=O)NCc3cccc(c3)CN(CC)CC

Canonical_SMILES CCN(Cc1cccc(c1)CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC

InChI 1/C24H27N3O2S/c1-3-27(4-2)17-19-9-5-8-18(14-19)16-25-23(28)20-10-6-11-21(15-20)26-24(29)22-12-7-13-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H27N3O2S/c1-3-27(4-2)17-19-9-5-8-18(14-19)16-25-23(28)20-10-6-11-21(15-20)26-24(29)22-12-7-13-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)

AuxInfo 1/1/N:19,20,23,24,2,1,3,5,6,4,7,8,11,10,9,21,22,13,14,12,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2;s1;s3;;;d3;s4d9;s5d10;d6s10;d7s9;d8;s12;s16;;;s13;s14;s19;s20;s15s18;s17s21;s22s23s24;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:4.5982,3.8359,0;7.6875,-2.4512,0;;5.3384,3.1636,0;6.9472,-1.7788,0;8.6439,-2.1419,0;3.6417,3.5266,0;1.0015,0,0;4.1755,1.8758,0;8.1101,-.4911,0;-.3065,.9518,0;5.132,2.1851,0;7.1537,-.8003,0;8.8601,-1.1603,0;3.4256,2.545,0;1.3133,.9518,0;5.8752,1.516,0;2.2648,1.2595,0;12.2475,-1.8852,0;11.1816,1.4108,0;6.4105,-.1312,0;9.8116,-.8526,0;11.5053,-1.2151,0;10.9723,.433,0;2.4741,2.2373,0;5.6673,.5378,0;10.7631,-.5449,0;6.8262,1.8251,0;3.007,.5893,0;.5008,1.5426,0;4.7035,4.3247,0;7.5821,-2.9399,0;-.2944,-.4041,0;5.8142,3.3174,0;6.4715,-1.9327,0;9.014,-2.4781,0;3.2716,3.8628,0;1.2949,-.4049,0;4.0723,1.3866,0;8.2133,-.0018,0;-.7821,1.1061,0;11.9124,-2.2563,0;12.5826,-1.5141,0;12.6186,-2.2203,0;11.6705,1.3062,0;10.6927,1.5155,0;11.2863,1.8997,0;6.745,.2403,0;6.0759,-.5028,0;9.9654,-1.3283,0;9.6577,-.3768,0;11.8403,-.844,0;11.1702,-1.5862,0;10.4834,.5376,0;11.4613,.3283,0;2.103,2.5724,0;5.1918,.3833,0;

Duplicates CHEMBL5185740_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p0.sdf

Formula	C₂₄H₂₇N₃O₂S
MW	421.56
InChIKey	RAYWEWGGWSDWQY-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	5.2361
PSA	89.68
MR	123.106
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.85229
PM7_Total_Energy_ev	-4637.9655
PM7_Electronic_Energy_ev	-40754.60799
PM7_Dipole_Debye	7.49505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	441.16
PM7_COSMO_Volue_cubic_ang	531.46
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	3.296970101441538
OPENEYE_Name	~{N}-[3-[[3-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2cccs2)C(=O)NCc3cccc(c3)CN(CC)CC
Canonical_SMILES	CCN(Cc1cccc(c1)CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC
InChI	1/C24H27N3O2S/c1-3-27(4-2)17-19-9-5-8-18(14-19)16-25-23(28)20-10-6-11-21(15-20)26-24(29)22-12-7-13-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H27N3O2S/c1-3-27(4-2)17-19-9-5-8-18(14-19)16-25-23(28)20-10-6-11-21(15-20)26-24(29)22-12-7-13-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:19,20,23,24,2,1,3,5,6,4,7,8,11,10,9,21,22,13,14,12,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s2;s1;s3;;;d3;s4d9;s5d10;d6s10;d7s9;d8;s12;s16;;;s13;s14;s19;s20;s15s18;s17s21;s22s23s24;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:4.5982,3.8359,0;7.6875,-2.4512,0;;5.3384,3.1636,0;6.9472,-1.7788,0;8.6439,-2.1419,0;3.6417,3.5266,0;1.0015,0,0;4.1755,1.8758,0;8.1101,-.4911,0;-.3065,.9518,0;5.132,2.1851,0;7.1537,-.8003,0;8.8601,-1.1603,0;3.4256,2.545,0;1.3133,.9518,0;5.8752,1.516,0;2.2648,1.2595,0;12.2475,-1.8852,0;11.1816,1.4108,0;6.4105,-.1312,0;9.8116,-.8526,0;11.5053,-1.2151,0;10.9723,.433,0;2.4741,2.2373,0;5.6673,.5378,0;10.7631,-.5449,0;6.8262,1.8251,0;3.007,.5893,0;.5008,1.5426,0;4.7035,4.3247,0;7.5821,-2.9399,0;-.2944,-.4041,0;5.8142,3.3174,0;6.4715,-1.9327,0;9.014,-2.4781,0;3.2716,3.8628,0;1.2949,-.4049,0;4.0723,1.3866,0;8.2133,-.0018,0;-.7821,1.1061,0;11.9124,-2.2563,0;12.5826,-1.5141,0;12.6186,-2.2203,0;11.6705,1.3062,0;10.6927,1.5155,0;11.2863,1.8997,0;6.745,.2403,0;6.0759,-.5028,0;9.9654,-1.3283,0;9.6577,-.3768,0;11.8403,-.844,0;11.1702,-1.5862,0;10.4834,.5376,0;11.4613,.3283,0;2.103,2.5724,0;5.1918,.3833,0;
Duplicates	CHEMBL5185740_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185740_p0.sdf