CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2471_p7 (614)

Formula C₁₉H₂₅N₂O

MW 297.42

InChIKey XNURMNJHFKSULV-TYUQMBBINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.8291

PSA 36.92

MR 99.3984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.91986

PM7_Total_Energy_ev -3332.60258

PM7_Electronic_Energy_ev -25441.03102

PM7_Dipole_Debye 16.55282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.522

PM7_LUMO_Energy_ev -3.402

PM7_COSMO_Area_square_ang 349.02

PM7_COSMO_Volue_cubic_ang 385.53

PM7_Electron_Affinity_ev 3.402

PM7_Ionization_Energy_ev 11.522

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -7.462

PM7_Electronigativity_ev 7.462

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 6.857320689655173

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

SMILES c1ccc(cc1)C=CC(=O)N2C=C(CCC2)C3CCCC[NH2+]3

Canonical_SMILES O=C(N1CCCC(=C1)[C@@H]1CCCC[NH2+]1)/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/p+1/fC19H25N2O/h20H/q+1

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/p+1/b12-11+/t18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.7287,1.065,0;-2.233,.6535,0;

Duplicates ChEBI2471_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p7.sdf

Formula	C₁₉H₂₅N₂O
MW	297.42
InChIKey	XNURMNJHFKSULV-TYUQMBBINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.8291
PSA	36.92
MR	99.3984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.91986
PM7_Total_Energy_ev	-3332.60258
PM7_Electronic_Energy_ev	-25441.03102
PM7_Dipole_Debye	16.55282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.522
PM7_LUMO_Energy_ev	-3.402
PM7_COSMO_Area_square_ang	349.02
PM7_COSMO_Volue_cubic_ang	385.53
PM7_Electron_Affinity_ev	3.402
PM7_Ionization_Energy_ev	11.522
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-7.462
PM7_Electronigativity_ev	7.462
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	6.857320689655173
OPENEYE_Name	(~{E})-3-phenyl-1-[5-[(2~{S})-piperidin-1-ium-2-yl]-3,4-dihydro-2~{H}-pyridin-1-yl]prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)N2C=C(CCC2)C3CCCC[NH2+]3
Canonical_SMILES	O=C(N1CCCC(=C1)[C@@H]1CCCC[NH2+]1)/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/p+1/fC19H25N2O/h20H/q+1
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/p+1/b12-11+/t18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.7287,1.065,0;-2.233,.6535,0;
Duplicates	ChEBI2471_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2471_p7.sdf