CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07123 (6492)

Formula C₂₀H₂₃NO

MW 293.41

InChIKey DVOLWKZEIDCCES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

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 4.3

logP 4.0278

PSA 20.31

MR 94.8215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.46336

PM7_Total_Energy_ev -3248.93014

PM7_Electronic_Energy_ev -24946.48985

PM7_Dipole_Debye 4.01265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 336.86

PM7_COSMO_Volue_cubic_ang 382.83

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 9.012

PM7_Global_Hardness_ev 4.506

PM7_Global_Softness_ev 0.22192632046160674

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.1265

PM7_Electrophilicity_ev 2.313399467376831

OPENEYE_Name (4-benzyl-1-piperidyl)-(p-tolyl)methanone

SMILES c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI 1/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3

InChI_3D 1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3

AuxInfo 1/0/N:19,1,2,3,6,7,8,9,4,5,14,15,16,17,20,11,12,18,10,13,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;;s14;s15;s14s15;s11;s12s18;s13s16s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-1.7306,3.0079,0;-.8631,4.5104,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-2.6012,3.5105,0;-1.7337,5.013,0;-.866,3.5104,0;-2.6071,4.5156,0;1.7656,-2.1083,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.4731,5.0156,0;1.1236,-1.3417,0;0,2.0104,0;.866,3.5104,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-1.7299,2.5079,0;-.4297,4.7598,0;.9343,-3.1423,0;2.9295,-1.4714,0;-3.0334,3.2592,0;-1.7322,5.513,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.7231,4.5826,0;-3.2231,5.4486,0;-3.9061,5.2656,0;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates DB07123

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07123.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07123.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07123.sdf

Formula	C₂₀H₂₃NO
MW	293.41
InChIKey	DVOLWKZEIDCCES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
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	4.3
logP	4.0278
PSA	20.31
MR	94.8215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.46336
PM7_Total_Energy_ev	-3248.93014
PM7_Electronic_Energy_ev	-24946.48985
PM7_Dipole_Debye	4.01265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	336.86
PM7_COSMO_Volue_cubic_ang	382.83
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	9.012
PM7_Global_Hardness_ev	4.506
PM7_Global_Softness_ev	0.22192632046160674
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.1265
PM7_Electrophilicity_ev	2.313399467376831
OPENEYE_Name	(4-benzyl-1-piperidyl)-(p-tolyl)methanone
SMILES	c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1
InChI	1/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
InChI_3D	1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
AuxInfo	1/0/N:19,1,2,3,6,7,8,9,4,5,14,15,16,17,20,11,12,18,10,13,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;;s14;s15;s14s15;s11;s12s18;s13s16s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-1.7306,3.0079,0;-.8631,4.5104,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-2.6012,3.5105,0;-1.7337,5.013,0;-.866,3.5104,0;-2.6071,4.5156,0;1.7656,-2.1083,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.4731,5.0156,0;1.1236,-1.3417,0;0,2.0104,0;.866,3.5104,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-1.7299,2.5079,0;-.4297,4.7598,0;.9343,-3.1423,0;2.9295,-1.4714,0;-3.0334,3.2592,0;-1.7322,5.513,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.7231,4.5826,0;-3.2231,5.4486,0;-3.9061,5.2656,0;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	DB07123
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07123.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07123.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07123.sdf