CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197712 (2540610)

Formula C₁₉H₁₈N₂O

MW 290.36

InChIKey SRXBWXCKTQKAFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.51438

PSA 44.1

MR 88.805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.73189

PM7_Total_Energy_ev -3242.79702

PM7_Electronic_Energy_ev -22790.73135

PM7_Dipole_Debye 3.98604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 342.43

PM7_COSMO_Volue_cubic_ang 378.77

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.689

PM7_Global_Hardness_ev 4.3445

PM7_Global_Softness_ev 0.23017608470479917

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.086125

PM7_Electrophilicity_ev 2.5104810967890434

OPENEYE_Name ~{N}-(cyanomethyl)-~{N}-[4-(2-phenylethyl)phenyl]prop-2-enamide

SMILES C(#N)CN(c1ccc(cc1)CCc2ccccc2)C(=O)C=C

Canonical_SMILES C=CC(=O)N(c1ccc(cc1)CCc1ccccc1)CC#N

InChI 1/C19H18N2O/c1-2-19(22)21(15-14-20)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h2-7,10-13H,1,8-9,15H2

InChI_3D 1S/C19H18N2O/c1-2-19(22)21(15-14-20)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h2-7,10-13H,1,8-9,15H2

AuxInfo 1/0/N:14,15,2,3,4,5,6,18,19,7,8,9,10,1,17,11,12,13,16,20,21,22/E:(4,5)(6,7)(10,11)(12,13)/rA:40nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;;d14;s15;s1;s11;s12s18;t1;s13s16s17;d16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s17;s17;s18;s18;s19;s19;/rC:-1.7321,9.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;1.732,10.0208,0;.866,9.5208,0;.866,8.5208,0;-.866,8.5208,0;0,3.0104,0;0,4.0104,0;-2.5981,9.5208,0;0,8.0208,0;1.732,8.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;1.732,10.5208,0;2.1651,9.7708,0;.433,9.7708,0;-.616,8.9538,0;-1.116,8.0878,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates CHEMBL5197712

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197712.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197712.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197712.sdf

Formula	C₁₉H₁₈N₂O
MW	290.36
InChIKey	SRXBWXCKTQKAFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.51438
PSA	44.1
MR	88.805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.73189
PM7_Total_Energy_ev	-3242.79702
PM7_Electronic_Energy_ev	-22790.73135
PM7_Dipole_Debye	3.98604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	342.43
PM7_COSMO_Volue_cubic_ang	378.77
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.689
PM7_Global_Hardness_ev	4.3445
PM7_Global_Softness_ev	0.23017608470479917
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.086125
PM7_Electrophilicity_ev	2.5104810967890434
OPENEYE_Name	~{N}-(cyanomethyl)-~{N}-[4-(2-phenylethyl)phenyl]prop-2-enamide
SMILES	C(#N)CN(c1ccc(cc1)CCc2ccccc2)C(=O)C=C
Canonical_SMILES	C=CC(=O)N(c1ccc(cc1)CCc1ccccc1)CC#N
InChI	1/C19H18N2O/c1-2-19(22)21(15-14-20)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h2-7,10-13H,1,8-9,15H2
InChI_3D	1S/C19H18N2O/c1-2-19(22)21(15-14-20)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h2-7,10-13H,1,8-9,15H2
AuxInfo	1/0/N:14,15,2,3,4,5,6,18,19,7,8,9,10,1,17,11,12,13,16,20,21,22/E:(4,5)(6,7)(10,11)(12,13)/rA:40nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;;d14;s15;s1;s11;s12s18;t1;s13s16s17;d16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s17;s17;s18;s18;s19;s19;/rC:-1.7321,9.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;1.732,10.0208,0;.866,9.5208,0;.866,8.5208,0;-.866,8.5208,0;0,3.0104,0;0,4.0104,0;-2.5981,9.5208,0;0,8.0208,0;1.732,8.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;1.732,10.5208,0;2.1651,9.7708,0;.433,9.7708,0;-.616,8.9538,0;-1.116,8.0878,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	CHEMBL5197712
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197712.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197712.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197712.sdf