CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101790_p7 (1924)

Formula C₂₂H₂₉N₂O

MW 337.48

InChIKey ZBRBLQSAXCDRTG-YXONTSRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.2225

PSA 33.54

MR 108.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.01003

PM7_Total_Energy_ev -3755.73108

PM7_Electronic_Energy_ev -31326.04491

PM7_Dipole_Debye 10.15866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.733

PM7_LUMO_Energy_ev -3.4

PM7_COSMO_Area_square_ang 387.17

PM7_COSMO_Volue_cubic_ang 447.5

PM7_Electron_Affinity_ev 3.4

PM7_Ionization_Energy_ev 11.733

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -7.5665

PM7_Electronigativity_ev 7.5665

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 6.8705054902196085

OPENEYE_Name ~{N}-[2-(4-benzylpiperidin-1-ium-1-yl)ethyl]-2-methyl-benzamide

SMILES c1ccc(cc1)CC2CC[NH+](CC2)CCNC(=O)c3ccccc3C

Canonical_SMILES O=C(c1ccccc1C)NCC[N@@H+]1CC[C@H](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)/p+1/fC22H29N2O/h23-24H/q+1

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)/p+1

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:54nCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.0564,-3.6496,0;-6.1615,6.6265,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-5.8268,7.5688,0;-5.5171,5.8617,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-4.8378,7.7482,0;-4.5281,6.0411,0;1.7656,-2.1083,0;-4.1834,6.9853,0;-3.4006,4.7027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4615,7.2976,0;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-2.4161,4.8783,0;-3.7407,3.7624,0;3.3774,-4.033,0;-6.6535,6.5372,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-6.1506,7.9498,0;-5.6865,5.3912,0;.9343,-3.1423,0;2.9295,-1.4714,0;-4.6704,8.2194,0;-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;-2.5507,7.7896,0;-2.3722,6.8057,0;-1.9695,7.3869,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.246,5.3485,0;.3221,2.3928,0;

Duplicates CHEMBL101790_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p7.sdf

Formula	C₂₂H₂₉N₂O
MW	337.48
InChIKey	ZBRBLQSAXCDRTG-YXONTSRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.2225
PSA	33.54
MR	108.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.01003
PM7_Total_Energy_ev	-3755.73108
PM7_Electronic_Energy_ev	-31326.04491
PM7_Dipole_Debye	10.15866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.733
PM7_LUMO_Energy_ev	-3.4
PM7_COSMO_Area_square_ang	387.17
PM7_COSMO_Volue_cubic_ang	447.5
PM7_Electron_Affinity_ev	3.4
PM7_Ionization_Energy_ev	11.733
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-7.5665
PM7_Electronigativity_ev	7.5665
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	6.8705054902196085
OPENEYE_Name	~{N}-[2-(4-benzylpiperidin-1-ium-1-yl)ethyl]-2-methyl-benzamide
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)CCNC(=O)c3ccccc3C
Canonical_SMILES	O=C(c1ccccc1C)NCC[N@@H+]1CC[C@H](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)/p+1/fC22H29N2O/h23-24H/q+1
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)/p+1
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:54nCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.0564,-3.6496,0;-6.1615,6.6265,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-5.8268,7.5688,0;-5.5171,5.8617,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-4.8378,7.7482,0;-4.5281,6.0411,0;1.7656,-2.1083,0;-4.1834,6.9853,0;-3.4006,4.7027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4615,7.2976,0;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-2.4161,4.8783,0;-3.7407,3.7624,0;3.3774,-4.033,0;-6.6535,6.5372,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-6.1506,7.9498,0;-5.6865,5.3912,0;.9343,-3.1423,0;2.9295,-1.4714,0;-4.6704,8.2194,0;-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;-2.5507,7.7896,0;-2.3722,6.8057,0;-1.9695,7.3869,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.246,5.3485,0;.3221,2.3928,0;
Duplicates	CHEMBL101790_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101790_p7.sdf