CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187126 (101571)

Formula C₁₅H₂₁NO

MW 231.34

InChIKey MYQLSFPPFMXWEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 6

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 3.32

logP 3.5291

PSA 20.31

MR 77.22

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.95048

PM7_Total_Energy_ev -2606.56544

PM7_Electronic_Energy_ev -16665.47958

PM7_Dipole_Debye 4.01659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 308.36

PM7_COSMO_Volue_cubic_ang 315.84

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 2.8320758368200836

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

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

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

InChI 1/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3

InChI_3D 1S/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3/b5-4+,7-6-,12-9+

AuxInfo 1/0/N:13,15,14,8,7,4,3,10,5,1,11,6,2,12,9,16,17/rA:38nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;w5;s4;w7;s6;s1;s10;s11;;s8;s13s14;s2s9s12;d9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.7321,5.0104,0;-2.5981,4.5104,0;-.866,4.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;-4.3301,4.5104,0;0,3.0104,0;;.8675,.4975,0;.8675,1.5027,0;-6.9282,6.0104,0;-5.1962,5.0104,0;-6.0622,5.5104,0;0,2.0104,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.7321,5.5104,0;-2.5981,4.0104,0;-.433,4.7604,0;-1.299,3.2604,0;-3.4641,5.5104,0;-4.3301,4.0104,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-6.6782,6.4434,0;-7.1782,5.5774,0;-7.3612,6.2604,0;-4.9462,5.4434,0;-5.4462,4.5774,0;-6.3122,5.0774,0;-5.8122,5.9434,0;

Duplicates ChEBI187126

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187126.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187126.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187126.sdf

Formula	C₁₅H₂₁NO
MW	231.34
InChIKey	MYQLSFPPFMXWEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	6
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	3.32
logP	3.5291
PSA	20.31
MR	77.22
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.95048
PM7_Total_Energy_ev	-2606.56544
PM7_Electronic_Energy_ev	-16665.47958
PM7_Dipole_Debye	4.01659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	308.36
PM7_COSMO_Volue_cubic_ang	315.84
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	2.8320758368200836
OPENEYE_Name	(2~{E},4~{Z},6~{E})-1-(3,4-dihydro-2~{H}-pyridin-1-yl)deca-2,4,6-trien-1-one
SMILES	C1=CN(CCC1)C(=O)C=CC=CC=CCCC
Canonical_SMILES	CCC/C=C/C=CC=CC(=O)N1CCCC=C1
InChI	1/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3
InChI_3D	1S/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3/b5-4+,7-6-,12-9+
AuxInfo	1/0/N:13,15,14,8,7,4,3,10,5,1,11,6,2,12,9,16,17/rA:38nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;w5;s4;w7;s6;s1;s10;s11;;s8;s13s14;s2s9s12;d9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.7321,5.0104,0;-2.5981,4.5104,0;-.866,4.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;-4.3301,4.5104,0;0,3.0104,0;;.8675,.4975,0;.8675,1.5027,0;-6.9282,6.0104,0;-5.1962,5.0104,0;-6.0622,5.5104,0;0,2.0104,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.7321,5.5104,0;-2.5981,4.0104,0;-.433,4.7604,0;-1.299,3.2604,0;-3.4641,5.5104,0;-4.3301,4.0104,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-6.6782,6.4434,0;-7.1782,5.5774,0;-7.3612,6.2604,0;-4.9462,5.4434,0;-5.4462,4.5774,0;-6.3122,5.0774,0;-5.8122,5.9434,0;
Duplicates	ChEBI187126
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187126.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187126.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187126.sdf