CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102155_p7 (2319)

Formula C₂₃H₂₉N₂

MW 333.5

InChIKey NVKDQQPYZHPNRN-XTOWAXBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 4.729

PSA 16.8

MR 111.355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.39212

PM7_Total_Energy_ev -3582.54348

PM7_Electronic_Energy_ev -32194.48674

PM7_Dipole_Debye 5.1113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.153

PM7_LUMO_Energy_ev -3.191

PM7_COSMO_Area_square_ang 374.36

PM7_COSMO_Volue_cubic_ang 444.83

PM7_Electron_Affinity_ev 3.191

PM7_Ionization_Energy_ev 12.153

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -7.672

PM7_Electronigativity_ev 7.672

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 6.567683999107342

OPENEYE_Name (~{E})-~{N}-[(1~{S},2~{R},5~{R},11~{a}~{S})-2-isopropyl-1,2,3,4,5,6,11,11~{a}-octahydrobenzo[g]quinolizin-5-ium-1-yl]-1-phenyl-methanimine

SMILES c1ccc(cc1)C=NC2C(CC[NH+]3C2Cc4ccccc4C3)C(C)C

Canonical_SMILES CC([C@H]1CC[N@H+]2[C@H]([C@H]1/N=C/c1ccccc1)Cc1c(C2)cccc1)C

InChI 1/C23H28N2/c1-17(2)21-12-13-25-16-20-11-7-6-10-19(20)14-22(25)23(21)24-15-18-8-4-3-5-9-18/h3-11,15,17,21-23H,12-14,16H2,1-2H3/p+1/fC23H29N2/h25H/q+1

InChI_3D 1S/C23H28N2/c1-17(2)21-12-13-25-16-20-11-7-6-10-19(20)14-22(25)23(21)24-15-18-8-4-3-5-9-18/h3-11,15,17,21-23H,12-14,16H2,1-2H3/p+1/b24-15+/t21-,22+,23+/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,16,17,14,13,15,23,10,11,12,18,20,19,24,25/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;s12;;s16;s16;s18;s14s19;;;s18s21s22;w13s19;s15s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s25;/rC:1.6105,6.0935,0;1.2684,5.1538,0;2.5943,6.2728,0;0,1.0056,0;;1.9167,4.3856,0;3.2426,5.5046,0;.8679,1.5134,0;.8679,-.4978,0;2.9071,4.5571,0;1.7358,1.0056,0;1.7371,0,0;3.5521,3.7929,0;2.6012,1.5123,0;2.6038,-.4989,0;5.2158,.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3415,1.5149,0;3.4735,1.0078,0;6.7549,2.3093,0;6.1585,3.5916,0;5.8156,2.6523,0;3.2128,2.8522,0;3.4738,-.0003,0;1.288,6.4756,0;.7761,5.0662,0;2.7633,6.7434,0;-.4337,1.2543,0;-.4327,-.2506,0;1.7457,3.9158,0;3.7345,5.5943,0;.8679,2.0134,0;.8677,-.9978,0;4.0443,3.8812,0;2.2783,1.8941,0;2.922,1.8958,0;2.9245,-.8825,0;2.2823,-.8819,0;5.7082,.0869,0;5.3861,-.4698,0;4.663,-.8848,0;4.0206,-.8841,0;5.7078,.9214,0;4.6627,1.8981,0;3.9072,.759,0;6.9264,2.779,0;7.2246,2.1379,0;6.5834,1.8396,0;5.6888,3.7631,0;6.33,4.0613,0;6.6282,3.4202,0;5.3459,2.8237,0;3.0411,.2503,0;

Duplicates CHEMBL102155_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102155_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102155_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102155_p7.sdf

Formula	C₂₃H₂₉N₂
MW	333.5
InChIKey	NVKDQQPYZHPNRN-XTOWAXBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	4.729
PSA	16.8
MR	111.355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.39212
PM7_Total_Energy_ev	-3582.54348
PM7_Electronic_Energy_ev	-32194.48674
PM7_Dipole_Debye	5.1113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.153
PM7_LUMO_Energy_ev	-3.191
PM7_COSMO_Area_square_ang	374.36
PM7_COSMO_Volue_cubic_ang	444.83
PM7_Electron_Affinity_ev	3.191
PM7_Ionization_Energy_ev	12.153
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-7.672
PM7_Electronigativity_ev	7.672
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	6.567683999107342
OPENEYE_Name	(~{E})-~{N}-[(1~{S},2~{R},5~{R},11~{a}~{S})-2-isopropyl-1,2,3,4,5,6,11,11~{a}-octahydrobenzo[g]quinolizin-5-ium-1-yl]-1-phenyl-methanimine
SMILES	c1ccc(cc1)C=NC2C(CC[NH+]3C2Cc4ccccc4C3)C(C)C
Canonical_SMILES	CC([C@H]1CC[N@H+]2[C@H]([C@H]1/N=C/c1ccccc1)Cc1c(C2)cccc1)C
InChI	1/C23H28N2/c1-17(2)21-12-13-25-16-20-11-7-6-10-19(20)14-22(25)23(21)24-15-18-8-4-3-5-9-18/h3-11,15,17,21-23H,12-14,16H2,1-2H3/p+1/fC23H29N2/h25H/q+1
InChI_3D	1S/C23H28N2/c1-17(2)21-12-13-25-16-20-11-7-6-10-19(20)14-22(25)23(21)24-15-18-8-4-3-5-9-18/h3-11,15,17,21-23H,12-14,16H2,1-2H3/p+1/b24-15+/t21-,22+,23+/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,16,17,14,13,15,23,10,11,12,18,20,19,24,25/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;s12;;s16;s16;s18;s14s19;;;s18s21s22;w13s19;s15s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s25;/rC:1.6105,6.0935,0;1.2684,5.1538,0;2.5943,6.2728,0;0,1.0056,0;;1.9167,4.3856,0;3.2426,5.5046,0;.8679,1.5134,0;.8679,-.4978,0;2.9071,4.5571,0;1.7358,1.0056,0;1.7371,0,0;3.5521,3.7929,0;2.6012,1.5123,0;2.6038,-.4989,0;5.2158,.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3415,1.5149,0;3.4735,1.0078,0;6.7549,2.3093,0;6.1585,3.5916,0;5.8156,2.6523,0;3.2128,2.8522,0;3.4738,-.0003,0;1.288,6.4756,0;.7761,5.0662,0;2.7633,6.7434,0;-.4337,1.2543,0;-.4327,-.2506,0;1.7457,3.9158,0;3.7345,5.5943,0;.8679,2.0134,0;.8677,-.9978,0;4.0443,3.8812,0;2.2783,1.8941,0;2.922,1.8958,0;2.9245,-.8825,0;2.2823,-.8819,0;5.7082,.0869,0;5.3861,-.4698,0;4.663,-.8848,0;4.0206,-.8841,0;5.7078,.9214,0;4.6627,1.8981,0;3.9072,.759,0;6.9264,2.779,0;7.2246,2.1379,0;6.5834,1.8396,0;5.6888,3.7631,0;6.33,4.0613,0;6.6282,3.4202,0;5.3459,2.8237,0;3.0411,.2503,0;
Duplicates	CHEMBL102155_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102155_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102155_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102155_p7.sdf