CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102509_s0_p7 (2659)

Formula C₁₈H₂₁ClN

MW 286.82

InChIKey JPDOYLRZYOLBPB-DZRPMLPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 2.9312

PSA 4.44

MR 87.1387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.6573

PM7_Total_Energy_ev -2940.92602

PM7_Electronic_Energy_ev -22850.26765

PM7_Dipole_Debye 14.42408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.088

PM7_LUMO_Energy_ev -3.927

PM7_COSMO_Area_square_ang 309.13

PM7_COSMO_Volue_cubic_ang 361.34

PM7_Electron_Affinity_ev 3.927

PM7_Ionization_Energy_ev 12.088

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -8.0075

PM7_Electronigativity_ev 8.0075

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 7.856887176816566

OPENEYE_Name [(2~{S},4~{R})-4-(2-chlorophenyl)tetralin-2-yl]-dimethyl-ammonium

SMILES c1ccc2c(c1)CC(CC2c3ccccc3Cl)[NH+](C)C

Canonical_SMILES Clc1ccccc1[C@@H]1C[C@@H](Cc2c1cccc2)[NH+](C)C

InChI 1/C18H20ClN/c1-20(2)14-11-13-7-3-4-8-15(13)17(12-14)16-9-5-6-10-18(16)19/h3-10,14,17H,11-12H2,1-2H3/p+1/fC18H21ClN/h20H/q+1

InChI_3D 1S/C18H20ClN/c1-20(2)14-11-13-7-3-4-8-15(13)17(12-14)16-9-5-6-10-18(16)19/h3-10,14,17H,11-12H2,1-2H3/p+1/t14-,17-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,13,14,9,16,10,11,15,12,20,19/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s10s11s14;s13s14;;;s16s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:0,1.0057,0;;5.3598,-2.4297,0;5.0227,-3.3712,0;.8679,1.5135,0;.8679,-.4978,0;4.7174,-1.6632,0;4.0332,-3.5481,0;1.7358,1.0057,0;1.7371,0,0;3.7279,-1.8401,0;3.3808,-2.7834,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4142,3.592,0;5.0118,2.3102,0;4.0722,2.6523,0;2.3964,-2.9594,0;-.4337,1.2544,0;-.4327,-.2506,0;5.852,-2.3417,0;5.3456,-3.753,0;.8679,2.0135,0;.8677,-.9978,0;4.888,-1.1932,0;3.8647,-4.0188,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.6023,2.8234,0;

Duplicates CHEMBL102509_s0_p7;CHEMBL3402683_m2_p7;CHEMBL3402684_m2_p7;CHEMBL3547176_p7;CHEMBL3547177_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p7.sdf

Formula	C₁₈H₂₁ClN
MW	286.82
InChIKey	JPDOYLRZYOLBPB-DZRPMLPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	2.9312
PSA	4.44
MR	87.1387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.6573
PM7_Total_Energy_ev	-2940.92602
PM7_Electronic_Energy_ev	-22850.26765
PM7_Dipole_Debye	14.42408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.088
PM7_LUMO_Energy_ev	-3.927
PM7_COSMO_Area_square_ang	309.13
PM7_COSMO_Volue_cubic_ang	361.34
PM7_Electron_Affinity_ev	3.927
PM7_Ionization_Energy_ev	12.088
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-8.0075
PM7_Electronigativity_ev	8.0075
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	7.856887176816566
OPENEYE_Name	[(2~{S},4~{R})-4-(2-chlorophenyl)tetralin-2-yl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)CC(CC2c3ccccc3Cl)[NH+](C)C
Canonical_SMILES	Clc1ccccc1[C@@H]1C[C@@H](Cc2c1cccc2)[NH+](C)C
InChI	1/C18H20ClN/c1-20(2)14-11-13-7-3-4-8-15(13)17(12-14)16-9-5-6-10-18(16)19/h3-10,14,17H,11-12H2,1-2H3/p+1/fC18H21ClN/h20H/q+1
InChI_3D	1S/C18H20ClN/c1-20(2)14-11-13-7-3-4-8-15(13)17(12-14)16-9-5-6-10-18(16)19/h3-10,14,17H,11-12H2,1-2H3/p+1/t14-,17-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,13,14,9,16,10,11,15,12,20,19/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s10s11s14;s13s14;;;s16s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:0,1.0057,0;;5.3598,-2.4297,0;5.0227,-3.3712,0;.8679,1.5135,0;.8679,-.4978,0;4.7174,-1.6632,0;4.0332,-3.5481,0;1.7358,1.0057,0;1.7371,0,0;3.7279,-1.8401,0;3.3808,-2.7834,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4142,3.592,0;5.0118,2.3102,0;4.0722,2.6523,0;2.3964,-2.9594,0;-.4337,1.2544,0;-.4327,-.2506,0;5.852,-2.3417,0;5.3456,-3.753,0;.8679,2.0135,0;.8677,-.9978,0;4.888,-1.1932,0;3.8647,-4.0188,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.6023,2.8234,0;
Duplicates	CHEMBL102509_s0_p7;CHEMBL3402683_m2_p7;CHEMBL3402684_m2_p7;CHEMBL3547176_p7;CHEMBL3547177_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102509_s0_p7.sdf