CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2471_p0 (613)

Formula C₁₉H₂₄N₂O

MW 296.41

InChIKey XNURMNJHFKSULV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.6149

PSA 32.34

MR 98.4357

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.45822

PM7_Total_Energy_ev -3325.08115

PM7_Electronic_Energy_ev -25050.75825

PM7_Dipole_Debye 4.61996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 347.16

PM7_COSMO_Volue_cubic_ang 382.23

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.624029220779221

OPENEYE_Name (~{E})-3-phenyl-1-[5-[(2~{S})-2-piperidyl]-3,4-dihydro-2~{H}-pyridin-1-yl]prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)N2C=C(CCC2)C3CCCCN3

Canonical_SMILES O=C(N1CCCC(=C1)[C@@H]1CCCCN1)/C=C/c1ccccc1

InChI 1/C19H24N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14H2

InChI_3D 1S/C19H24N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14H2/b12-11+/t18-/m0/s1

AuxInfo 1/0/N:1,2,3,14,15,13,4,5,12,16,9,10,18,17,7,6,8,19,11,20,21,22/E:(2,3)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;w9;s10;s8;s12;;s14;s14;s13;s15;s8s16;s18s19;s7s11s17;d11;s1;s2;s3;s4;s5;s7;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:3.4731,6.0156,0;3.476,5.0156,0;2.6085,6.5181,0;2.6055,4.513,0;1.738,6.0155,0;1.7321,5.0104,0;-.8675,1.5027,0;-.8675,.4975,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;;.8675,.4975,0;-4.009,-.982,0;-4.3588,-.0451,0;-3.0237,-1.1532,0;.8675,1.5027,0;-3.7168,.7284,0;-2.3818,-.3797,0;-2.7251,.565,0;0,2.0104,0;-.866,3.5104,0;3.9061,6.2656,0;3.9094,4.7662,0;2.6092,7.0181,0;2.607,4.013,0;1.3057,6.2668,0;-1.3012,1.7514,0;.433,4.7604,0;1.299,3.2604,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-4.0068,-1.482,0;-4.5009,-1.0719,0;-4.79,-.2983,0;-4.6826,.3358,0;-2.5896,-1.4013,0;-3.1931,-1.6236,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.1517,.9752,0;-3.5502,1.1998,0;-2.0591,-.7616,0;-2.4057,.9498,0;

Duplicates ChEBI2471_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p0.sdf

Formula	C₁₉H₂₄N₂O
MW	296.41
InChIKey	XNURMNJHFKSULV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.6149
PSA	32.34
MR	98.4357
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.45822
PM7_Total_Energy_ev	-3325.08115
PM7_Electronic_Energy_ev	-25050.75825
PM7_Dipole_Debye	4.61996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	347.16
PM7_COSMO_Volue_cubic_ang	382.23
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.624029220779221
OPENEYE_Name	(~{E})-3-phenyl-1-[5-[(2~{S})-2-piperidyl]-3,4-dihydro-2~{H}-pyridin-1-yl]prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)N2C=C(CCC2)C3CCCCN3
Canonical_SMILES	O=C(N1CCCC(=C1)[C@@H]1CCCCN1)/C=C/c1ccccc1
InChI	1/C19H24N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14H2
InChI_3D	1S/C19H24N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14H2/b12-11+/t18-/m0/s1
AuxInfo	1/0/N:1,2,3,14,15,13,4,5,12,16,9,10,18,17,7,6,8,19,11,20,21,22/E:(2,3)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;w9;s10;s8;s12;;s14;s14;s13;s15;s8s16;s18s19;s7s11s17;d11;s1;s2;s3;s4;s5;s7;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:3.4731,6.0156,0;3.476,5.0156,0;2.6085,6.5181,0;2.6055,4.513,0;1.738,6.0155,0;1.7321,5.0104,0;-.8675,1.5027,0;-.8675,.4975,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;;.8675,.4975,0;-4.009,-.982,0;-4.3588,-.0451,0;-3.0237,-1.1532,0;.8675,1.5027,0;-3.7168,.7284,0;-2.3818,-.3797,0;-2.7251,.565,0;0,2.0104,0;-.866,3.5104,0;3.9061,6.2656,0;3.9094,4.7662,0;2.6092,7.0181,0;2.607,4.013,0;1.3057,6.2668,0;-1.3012,1.7514,0;.433,4.7604,0;1.299,3.2604,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-4.0068,-1.482,0;-4.5009,-1.0719,0;-4.79,-.2983,0;-4.6826,.3358,0;-2.5896,-1.4013,0;-3.1931,-1.6236,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.1517,.9752,0;-3.5502,1.1998,0;-2.0591,-.7616,0;-2.4057,.9498,0;
Duplicates	ChEBI2471_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p0.sdf