CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101790_p0 (1923)

Formula C₂₂H₂₈N₂O

MW 336.48

InChIKey ZBRBLQSAXCDRTG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

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 4.09

logP 4.0083

PSA 32.34

MR 107.237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.23069

PM7_Total_Energy_ev -3748.17207

PM7_Electronic_Energy_ev -30087.61004

PM7_Dipole_Debye 2.86059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 392.32

PM7_COSMO_Volue_cubic_ang 446.36

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.381129322595926

OPENEYE_Name ~{N}-[2-(4-benzyl-1-piperidyl)ethyl]-2-methyl-benzamide

SMILES c1ccc(cc1)CC2CCN(CC2)CCNC(=O)c3ccccc3C

Canonical_SMILES O=C(c1ccccc1C)NCCN1CCC(CC1)Cc1ccccc1

InChI 1/C22H28N2O/c1-18-7-5-6-10-21(18)22(25)23-13-16-24-14-11-20(12-15-24)17-19-8-3-2-4-9-19/h2-10,20H,11-17H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H28N2O/c1-18-7-5-6-10-21(18)22(25)23-13-16-24-14-11-20(12-15-24)17-19-8-3-2-4-9-19/h2-10,20H,11-17H2,1H3,(H,23,25)

AuxInfo 1/1/N:19,1,3,4,5,2,9,7,8,6,14,15,22,16,17,21,20,12,11,18,10,13,24,23,25/E:(3,4)(8,9)(11,12)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14;s15;s14s15;s12;s11s18;;s21;s16s17s21;s13s22;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:3.0564,-3.6496,0;-.006,8.0105,0;2.0719,-3.8252,0;3.4021,-2.7112,0;.8571,8.5155,0;-.006,7.0104,0;1.4265,-3.0545,0;2.7567,-1.9406,0;1.7291,8.0155,0;.866,6.5104,0;1.7656,-2.1083,0;1.738,7.0104,0;.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.6055,6.513,0;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;1.732,5.0104,0;3.3774,-4.033,0;-.4398,8.2592,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.8549,9.0155,0;-.4386,6.7598,0;.9343,-3.1423,0;2.9295,-1.4714,0;2.1606,8.2681,0;-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;2.3568,6.0792,0;2.8542,6.9467,0;3.0392,6.2642,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.433,5.2604,0;

Duplicates CHEMBL101790_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p0.sdf

Formula	C₂₂H₂₈N₂O
MW	336.48
InChIKey	ZBRBLQSAXCDRTG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
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	4.09
logP	4.0083
PSA	32.34
MR	107.237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.23069
PM7_Total_Energy_ev	-3748.17207
PM7_Electronic_Energy_ev	-30087.61004
PM7_Dipole_Debye	2.86059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	392.32
PM7_COSMO_Volue_cubic_ang	446.36
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.381129322595926
OPENEYE_Name	~{N}-[2-(4-benzyl-1-piperidyl)ethyl]-2-methyl-benzamide
SMILES	c1ccc(cc1)CC2CCN(CC2)CCNC(=O)c3ccccc3C
Canonical_SMILES	O=C(c1ccccc1C)NCCN1CCC(CC1)Cc1ccccc1
InChI	1/C22H28N2O/c1-18-7-5-6-10-21(18)22(25)23-13-16-24-14-11-20(12-15-24)17-19-8-3-2-4-9-19/h2-10,20H,11-17H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H28N2O/c1-18-7-5-6-10-21(18)22(25)23-13-16-24-14-11-20(12-15-24)17-19-8-3-2-4-9-19/h2-10,20H,11-17H2,1H3,(H,23,25)
AuxInfo	1/1/N:19,1,3,4,5,2,9,7,8,6,14,15,22,16,17,21,20,12,11,18,10,13,24,23,25/E:(3,4)(8,9)(11,12)(14,15)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14;s15;s14s15;s12;s11s18;;s21;s16s17s21;s13s22;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:3.0564,-3.6496,0;-.006,8.0105,0;2.0719,-3.8252,0;3.4021,-2.7112,0;.8571,8.5155,0;-.006,7.0104,0;1.4265,-3.0545,0;2.7567,-1.9406,0;1.7291,8.0155,0;.866,6.5104,0;1.7656,-2.1083,0;1.738,7.0104,0;.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.6055,6.513,0;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;1.732,5.0104,0;3.3774,-4.033,0;-.4398,8.2592,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.8549,9.0155,0;-.4386,6.7598,0;.9343,-3.1423,0;2.9295,-1.4714,0;2.1606,8.2681,0;-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;2.3568,6.0792,0;2.8542,6.9467,0;3.0392,6.2642,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.433,5.2604,0;
Duplicates	CHEMBL101790_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p0.sdf