CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102160_p7 (2324)

Formula C₂₃H₂₇Cl₂N₂O

MW 418.39

InChIKey JJHUGZVLLUVXKL-HKOHADPGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.2362

PSA 24.75

MR 124.701

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.65189

PM7_Total_Energy_ev -4385.09929

PM7_Electronic_Energy_ev -39114.94354

PM7_Dipole_Debye 15.80541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.594

PM7_LUMO_Energy_ev -3.398

PM7_COSMO_Area_square_ang 414.44

PM7_COSMO_Volue_cubic_ang 500.47

PM7_Electron_Affinity_ev 3.398

PM7_Ionization_Energy_ev 11.594

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -7.496

PM7_Electronigativity_ev 7.496

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 6.8557852611029775

OPENEYE_Name 2-(3,4-dichlorophenyl)-1-[(1~{R},3~{R})-3-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone

SMILES c1ccc2c(c1)CC(N(C2C[NH+]3CCCC3)C(=O)Cc4ccc(c(c4)Cl)Cl)C

Canonical_SMILES C[C@@H]1Cc2ccccc2[C@@H](N1C(=O)Cc1ccc(c(c1)Cl)Cl)C[NH+]1CCCC1

InChI 1/C23H26Cl2N2O/c1-16-12-18-6-2-3-7-19(18)22(15-26-10-4-5-11-26)27(16)23(28)14-17-8-9-20(24)21(25)13-17/h2-3,6-9,13,16,22H,4-5,10-12,14-15H2,1H3/p+1/fC23H27Cl2N2O/h26H/q+1

InChI_3D 1S/C23H26Cl2N2O/c1-16-12-18-6-2-3-7-19(18)22(15-26-10-4-5-11-26)27(16)23(28)14-17-8-9-20(24)21(25)13-17/h2-3,6-9,13,16,22H,4-5,10-12,14-15H2,1H3/p+1/t16-,22+/m1/s1

AuxInfo 1/1/N:21,1,2,15,16,3,4,5,6,17,18,14,7,22,23,20,10,8,9,11,12,19,13,27,28,25,24,26/E:(4,5)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;s8;;s15;s15;s16;s9;s14;s20;s10s13;s19;s13s19s20;s17s18s23;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;6.0763,-.5125,0;6.9375,-1.0209,0;6.9541,.9842,0;1.7371,0,0;1.7414,1.0089,0;6.0802,.4875,0;7.8114,-.5242,0;7.8241,.4809,0;4.3535,1.4968,0;2.6039,-.5053,0;1.4088,5.1442,0;.4081,5.1831,0;1.6781,4.1812,0;.0596,4.2441,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;5.2168,.9922,0;1.9711,2.2797,0;3.4848,1.0014,0;.8485,3.6222,0;4.3588,2.4968,0;8.6725,-1.0326,0;8.6935,.975,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.6416,-.7595,0;6.9333,-1.5208,0;6.956,1.4842,0;2.923,-.8903,0;2.2806,-.8867,0;1.3763,5.6432,0;1.9017,5.2282,0;-.0764,5.3067,0;.48,5.6779,0;2.1426,4.3664,0;1.9118,3.7392,0;-.2075,3.8214,0;-.3886,4.4658,0;2.9355,1.8942,0;3.9733,.077,0;4.5399,-1.4872,0;3.5982,-1.8235,0;4.2372,-2.1262,0;4.9645,.5605,0;5.4691,1.4238,0;1.5875,1.9589,0;2.3546,2.6004,0;.5001,3.2636,0;

Duplicates CHEMBL102160_p7;CHEMBL553753_m2_p7;CHEMBL555793_m2_p7;CHEMBL1195034_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p7.sdf

Formula	C₂₃H₂₇Cl₂N₂O
MW	418.39
InChIKey	JJHUGZVLLUVXKL-HKOHADPGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.2362
PSA	24.75
MR	124.701
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.65189
PM7_Total_Energy_ev	-4385.09929
PM7_Electronic_Energy_ev	-39114.94354
PM7_Dipole_Debye	15.80541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.594
PM7_LUMO_Energy_ev	-3.398
PM7_COSMO_Area_square_ang	414.44
PM7_COSMO_Volue_cubic_ang	500.47
PM7_Electron_Affinity_ev	3.398
PM7_Ionization_Energy_ev	11.594
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-7.496
PM7_Electronigativity_ev	7.496
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	6.8557852611029775
OPENEYE_Name	2-(3,4-dichlorophenyl)-1-[(1~{R},3~{R})-3-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
SMILES	c1ccc2c(c1)CC(N(C2C[NH+]3CCCC3)C(=O)Cc4ccc(c(c4)Cl)Cl)C
Canonical_SMILES	C[C@@H]1Cc2ccccc2[C@@H](N1C(=O)Cc1ccc(c(c1)Cl)Cl)C[NH+]1CCCC1
InChI	1/C23H26Cl2N2O/c1-16-12-18-6-2-3-7-19(18)22(15-26-10-4-5-11-26)27(16)23(28)14-17-8-9-20(24)21(25)13-17/h2-3,6-9,13,16,22H,4-5,10-12,14-15H2,1H3/p+1/fC23H27Cl2N2O/h26H/q+1
InChI_3D	1S/C23H26Cl2N2O/c1-16-12-18-6-2-3-7-19(18)22(15-26-10-4-5-11-26)27(16)23(28)14-17-8-9-20(24)21(25)13-17/h2-3,6-9,13,16,22H,4-5,10-12,14-15H2,1H3/p+1/t16-,22+/m1/s1
AuxInfo	1/1/N:21,1,2,15,16,3,4,5,6,17,18,14,7,22,23,20,10,8,9,11,12,19,13,27,28,25,24,26/E:(4,5)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;s8;;s15;s15;s16;s9;s14;s20;s10s13;s19;s13s19s20;s17s18s23;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;6.0763,-.5125,0;6.9375,-1.0209,0;6.9541,.9842,0;1.7371,0,0;1.7414,1.0089,0;6.0802,.4875,0;7.8114,-.5242,0;7.8241,.4809,0;4.3535,1.4968,0;2.6039,-.5053,0;1.4088,5.1442,0;.4081,5.1831,0;1.6781,4.1812,0;.0596,4.2441,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0691,-1.6554,0;5.2168,.9922,0;1.9711,2.2797,0;3.4848,1.0014,0;.8485,3.6222,0;4.3588,2.4968,0;8.6725,-1.0326,0;8.6935,.975,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.6416,-.7595,0;6.9333,-1.5208,0;6.956,1.4842,0;2.923,-.8903,0;2.2806,-.8867,0;1.3763,5.6432,0;1.9017,5.2282,0;-.0764,5.3067,0;.48,5.6779,0;2.1426,4.3664,0;1.9118,3.7392,0;-.2075,3.8214,0;-.3886,4.4658,0;2.9355,1.8942,0;3.9733,.077,0;4.5399,-1.4872,0;3.5982,-1.8235,0;4.2372,-2.1262,0;4.9645,.5605,0;5.4691,1.4238,0;1.5875,1.9589,0;2.3546,2.6004,0;.5001,3.2636,0;
Duplicates	CHEMBL102160_p7;CHEMBL553753_m2_p7;CHEMBL555793_m2_p7;CHEMBL1195034_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102160_p7.sdf