CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101973_p7 (2122)

Formula C₂₃H₃₁N₂O

MW 351.51

InChIKey PGUJYTCXPVJDRD-MRXAEMCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

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 4.48

logP 4.7574

PSA 33.54

MR 114.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.98436

PM7_Total_Energy_ev -3905.62107

PM7_Electronic_Energy_ev -32271.4035

PM7_Dipole_Debye 5.48264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.117

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 414.66

PM7_COSMO_Volue_cubic_ang 470.16

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 11.117

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -7.3955

PM7_Electronigativity_ev 7.3955

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 7.34830313717587

OPENEYE_Name 3-(4-benzylpiperidin-1-ium-1-yl)-~{N}-(2-ethylphenyl)propanamide

SMILES c1ccc(cc1)CC2CC[NH+](CC2)CCC(=O)Nc3ccccc3CC

Canonical_SMILES CCc1ccccc1NC(=O)CC[N@@H+]1CC[C@H](CC1)Cc1ccccc1

InChI 1/C23H30N2O/c1-2-21-10-6-7-11-22(21)24-23(26)14-17-25-15-12-20(13-16-25)18-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3,(H,24,26)/p+1/fC23H31N2O/h24-25H/q+1

InChI_3D 1S/C23H30N2O/c1-2-21-10-6-7-11-22(21)24-23(26)14-17-25-15-12-20(13-16-25)18-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3,(H,24,26)/p+1

AuxInfo 1/1/N:19,21,1,2,3,4,5,6,7,8,9,14,15,22,16,17,23,20,10,18,11,12,13,25,24,26/E:(4,5)(8,9)(12,13)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s14s15;;s10s18;s11s19;s13;s22;s16s17s23;s12s13;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;s23;s23;s25;s24;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-4.0155,8.121,0;-4.3584,7.1816,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-3.0315,8.2994,0;-3.7108,6.4128,0;1.7656,-2.1083,0;-2.3839,7.5307,0;-2.7202,6.5835,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.416,7.8876,0;1.1236,-1.3417,0;-1.3999,7.7092,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.0759,5.8187,0;-3.4006,4.7027,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-4.3377,8.5034,0;-4.8508,7.0945,0;.9343,-3.1423,0;2.9295,-1.4714,0;-2.8621,8.7698,0;-3.8822,5.9431,0;-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;-.3268,7.3957,0;-.5052,8.3796,0;.076,7.9769,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1.3107,7.2172,0;-1.4892,8.2011,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.5837,5.9065,0;.3221,2.3928,0;

Duplicates CHEMBL101973_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p7.sdf

Formula	C₂₃H₃₁N₂O
MW	351.51
InChIKey	PGUJYTCXPVJDRD-MRXAEMCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
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	4.48
logP	4.7574
PSA	33.54
MR	114.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.98436
PM7_Total_Energy_ev	-3905.62107
PM7_Electronic_Energy_ev	-32271.4035
PM7_Dipole_Debye	5.48264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.117
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	414.66
PM7_COSMO_Volue_cubic_ang	470.16
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	11.117
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-7.3955
PM7_Electronigativity_ev	7.3955
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	7.34830313717587
OPENEYE_Name	3-(4-benzylpiperidin-1-ium-1-yl)-~{N}-(2-ethylphenyl)propanamide
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)CCC(=O)Nc3ccccc3CC
Canonical_SMILES	CCc1ccccc1NC(=O)CC[N@@H+]1CC[C@H](CC1)Cc1ccccc1
InChI	1/C23H30N2O/c1-2-21-10-6-7-11-22(21)24-23(26)14-17-25-15-12-20(13-16-25)18-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3,(H,24,26)/p+1/fC23H31N2O/h24-25H/q+1
InChI_3D	1S/C23H30N2O/c1-2-21-10-6-7-11-22(21)24-23(26)14-17-25-15-12-20(13-16-25)18-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3,(H,24,26)/p+1
AuxInfo	1/1/N:19,21,1,2,3,4,5,6,7,8,9,14,15,22,16,17,23,20,10,18,11,12,13,25,24,26/E:(4,5)(8,9)(12,13)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s14s15;;s10s18;s11s19;s13;s22;s16s17s23;s12s13;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;s23;s23;s25;s24;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-4.0155,8.121,0;-4.3584,7.1816,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-3.0315,8.2994,0;-3.7108,6.4128,0;1.7656,-2.1083,0;-2.3839,7.5307,0;-2.7202,6.5835,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.416,7.8876,0;1.1236,-1.3417,0;-1.3999,7.7092,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.0759,5.8187,0;-3.4006,4.7027,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-4.3377,8.5034,0;-4.8508,7.0945,0;.9343,-3.1423,0;2.9295,-1.4714,0;-2.8621,8.7698,0;-3.8822,5.9431,0;-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;-.3268,7.3957,0;-.5052,8.3796,0;.076,7.9769,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1.3107,7.2172,0;-1.4892,8.2011,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.5837,5.9065,0;.3221,2.3928,0;
Duplicates	CHEMBL101973_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101973_p7.sdf