CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188684 (2530672)

Formula C₁₇H₁₇NO

MW 251.33

InChIKey VAPVDHYIWWBMOW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.1679

PSA 29.1

MR 80.4557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.75753

PM7_Total_Energy_ev -2798.59394

PM7_Electronic_Energy_ev -19202.46621

PM7_Dipole_Debye 3.54772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 298.7

PM7_COSMO_Volue_cubic_ang 322.46

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.3974808017387104

OPENEYE_Name ~{N}-(2,6-dimethyl-4-phenyl-phenyl)prop-2-enamide

SMILES c1ccc(cc1)c2cc(c(c(c2)C)NC(=O)C=C)C

Canonical_SMILES C=CC(=O)Nc1c(C)cc(cc1C)c1ccccc1

InChI 1/C17H17NO/c1-4-16(19)18-17-12(2)10-15(11-13(17)3)14-8-6-5-7-9-14/h4-11H,1H2,2-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H17NO/c1-4-16(19)18-17-12(2)10-15(11-13(17)3)14-8-6-5-7-9-14/h4-11H,1H2,2-3H3,(H,18,19)

AuxInfo 1/1/N:13,16,17,14,1,2,3,4,5,6,7,10,11,8,9,15,12,18,19/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;d10s11;;d13;s14;s10;s11;s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;0,2.0104,0;0,3.0104,0;-.8675,4.5131,0;.8675,4.5131,0;0,5.0208,0;1.732,8.7708,0;.866,8.2708,0;.866,7.2708,0;-1.735,5.0105,0;1.735,5.0105,0;0,6.7708,0;1.732,6.7708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;1.732,9.2708,0;2.1651,8.5208,0;.433,8.5208,0;-1.9837,4.5768,0;-1.4863,5.4443,0;-2.1687,5.2593,0;1.9837,4.5768,0;1.4863,5.4443,0;2.1687,5.2593,0;-.433,7.0208,0;

Duplicates CHEMBL5188684

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188684.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188684.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188684.sdf

Formula	C₁₇H₁₇NO
MW	251.33
InChIKey	VAPVDHYIWWBMOW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.1679
PSA	29.1
MR	80.4557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.75753
PM7_Total_Energy_ev	-2798.59394
PM7_Electronic_Energy_ev	-19202.46621
PM7_Dipole_Debye	3.54772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	298.7
PM7_COSMO_Volue_cubic_ang	322.46
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.3974808017387104
OPENEYE_Name	~{N}-(2,6-dimethyl-4-phenyl-phenyl)prop-2-enamide
SMILES	c1ccc(cc1)c2cc(c(c(c2)C)NC(=O)C=C)C
Canonical_SMILES	C=CC(=O)Nc1c(C)cc(cc1C)c1ccccc1
InChI	1/C17H17NO/c1-4-16(19)18-17-12(2)10-15(11-13(17)3)14-8-6-5-7-9-14/h4-11H,1H2,2-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H17NO/c1-4-16(19)18-17-12(2)10-15(11-13(17)3)14-8-6-5-7-9-14/h4-11H,1H2,2-3H3,(H,18,19)
AuxInfo	1/1/N:13,16,17,14,1,2,3,4,5,6,7,10,11,8,9,15,12,18,19/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;d10s11;;d13;s14;s10;s11;s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;0,2.0104,0;0,3.0104,0;-.8675,4.5131,0;.8675,4.5131,0;0,5.0208,0;1.732,8.7708,0;.866,8.2708,0;.866,7.2708,0;-1.735,5.0105,0;1.735,5.0105,0;0,6.7708,0;1.732,6.7708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;1.732,9.2708,0;2.1651,8.5208,0;.433,8.5208,0;-1.9837,4.5768,0;-1.4863,5.4443,0;-2.1687,5.2593,0;1.9837,4.5768,0;1.4863,5.4443,0;2.1687,5.2593,0;-.433,7.0208,0;
Duplicates	CHEMBL5188684
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188684.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188684.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188684.sdf