CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188411 (102741)

Formula C₁₅H₁₉NO

MW 229.32

InChIKey JLBTYPJRECBOEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.3051

PSA 20.31

MR 76.746

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.35512

PM7_Total_Energy_ev -2578.94498

PM7_Electronic_Energy_ev -16075.29587

PM7_Dipole_Debye 4.02463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 303.78

PM7_COSMO_Volue_cubic_ang 307.85

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 3.014979532359641

OPENEYE_Name (2~{E},4~{Z},6~{E},8~{E})-1-(3,4-dihydro-2~{H}-pyridin-1-yl)deca-2,4,6,8-tetraen-1-one

SMILES C1=CN(CCC1)C(=O)C=CC=CC=CC=CC

Canonical_SMILES C/C=C/C=C/C=CC=CC(=O)N1CCCC=C1

InChI 1/C15H19NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-7,9-10,12-13H,8,11,14H2,1H3

InChI_3D 1S/C15H19NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-7,9-10,12-13H,8,11,14H2,1H3/b3-2+,5-4+,7-6-,12-9+

AuxInfo 1/0/N:15,10,9,6,5,3,4,12,7,1,13,8,2,14,11,16,17/rA:36nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;w5;s4;w7;s6;w9;s8;s1;s12;s13;s10;s2s11s14;d11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.7321,6.0104,0;-1.7321,5.0104,0;-2.5981,6.5104,0;-2.5981,7.5104,0;-.866,4.5104,0;-.866,3.5104,0;-3.4641,8.0104,0;-3.4641,9.0104,0;0,3.0104,0;;.8675,.4975,0;.8675,1.5027,0;-4.3301,9.5104,0;0,2.0104,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.299,6.2604,0;-2.1651,4.7604,0;-3.0311,6.2604,0;-2.1651,7.7604,0;-.433,4.7604,0;-1.299,3.2604,0;-3.8971,7.7604,0;-3.0311,9.2604,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.5801,9.0774,0;-4.0801,9.9434,0;-4.7631,9.7604,0;

Duplicates ChEBI188411

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188411.sdf

Formula	C₁₅H₁₉NO
MW	229.32
InChIKey	JLBTYPJRECBOEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.3051
PSA	20.31
MR	76.746
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.35512
PM7_Total_Energy_ev	-2578.94498
PM7_Electronic_Energy_ev	-16075.29587
PM7_Dipole_Debye	4.02463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	303.78
PM7_COSMO_Volue_cubic_ang	307.85
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	3.014979532359641
OPENEYE_Name	(2~{E},4~{Z},6~{E},8~{E})-1-(3,4-dihydro-2~{H}-pyridin-1-yl)deca-2,4,6,8-tetraen-1-one
SMILES	C1=CN(CCC1)C(=O)C=CC=CC=CC=CC
Canonical_SMILES	C/C=C/C=C/C=CC=CC(=O)N1CCCC=C1
InChI	1/C15H19NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-7,9-10,12-13H,8,11,14H2,1H3
InChI_3D	1S/C15H19NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-7,9-10,12-13H,8,11,14H2,1H3/b3-2+,5-4+,7-6-,12-9+
AuxInfo	1/0/N:15,10,9,6,5,3,4,12,7,1,13,8,2,14,11,16,17/rA:36nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;w5;s4;w7;s6;w9;s8;s1;s12;s13;s10;s2s11s14;d11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.7321,6.0104,0;-1.7321,5.0104,0;-2.5981,6.5104,0;-2.5981,7.5104,0;-.866,4.5104,0;-.866,3.5104,0;-3.4641,8.0104,0;-3.4641,9.0104,0;0,3.0104,0;;.8675,.4975,0;.8675,1.5027,0;-4.3301,9.5104,0;0,2.0104,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.299,6.2604,0;-2.1651,4.7604,0;-3.0311,6.2604,0;-2.1651,7.7604,0;-.433,4.7604,0;-1.299,3.2604,0;-3.8971,7.7604,0;-3.0311,9.2604,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.5801,9.0774,0;-4.0801,9.9434,0;-4.7631,9.7604,0;
Duplicates	ChEBI188411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188411.sdf