CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101396_p7 (1472)

Formula C₂₃H₂₇Cl₂N₂O

MW 418.39

InChIKey HHXMAUKRPCOLOF-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 5.14

logP 5.4087

PSA 24.75

MR 124.701

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.40357

PM7_Total_Energy_ev -4385.23931

PM7_Electronic_Energy_ev -39237.99985

PM7_Dipole_Debye 13.30863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.73

PM7_LUMO_Energy_ev -3.087

PM7_COSMO_Area_square_ang 416.05

PM7_COSMO_Volue_cubic_ang 504.51

PM7_Electron_Affinity_ev 3.087

PM7_Ionization_Energy_ev 11.73

PM7_Energy_Gap_ev 8.643

PM7_Global_Hardness_ev 4.3215

PM7_Global_Softness_ev 0.23140113386555594

PM7_Chemical_Potential_ev -7.4085

PM7_Electronigativity_ev 7.4085

PM7_Back_Donation_Energy_ev -1.080375

PM7_Electrophilicity_ev 6.350326535925026

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

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

Canonical_SMILES O=C(N1C[C@@H](C)c2c([C@@H]1C[NH+]1CCCC1)cccc2)Cc1ccc(c(c1)Cl)Cl

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

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

AuxInfo 1/1/N:21,1,2,14,15,3,4,5,6,16,17,7,22,18,23,19,10,8,9,11,12,20,13,27,28,25,24,26/E:(4,5)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;;s14;s14;s15;;s8s18;s9;s19;s10s13;s20;s13s18s20;s16s17s23;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;6.9496,.9817,0;7.8152,.4808,0;6.0763,-.5176,0;1.7371,0,0;1.7414,1.0089,0;6.0802,.4876,0;7.8113,-.5244,0;6.9418,-1.0287,0;4.3535,1.4968,0;1.4088,5.1442,0;.4081,5.1831,0;1.6781,4.1812,0;.0596,4.2441,0;3.4805,-.0073,0;2.6039,-.5053,0;2.6125,1.5125,0;3.7207,-1.8526,0;5.2168,.9922,0;1.9711,2.2797,0;3.4848,1.0014,0;.8485,3.6222,0;4.3588,2.4968,0;8.6768,-1.0252,0;6.9379,-2.0287,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.9515,1.4817,0;8.2488,.7298,0;5.6416,-.7647,0;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;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;2.9355,1.8942,0;3.3357,-2.1717,0;4.1056,-1.5336,0;4.0397,-2.2376,0;4.9645,.5605,0;5.4691,1.4238,0;1.5875,1.9589,0;2.3546,2.6004,0;.5001,3.2636,0;

Duplicates CHEMBL101396_p7;CHEMBL543862_m2_p7;CHEMBL544795_m2_p7;CHEMBL1192600_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p7.sdf

Formula	C₂₃H₂₇Cl₂N₂O
MW	418.39
InChIKey	HHXMAUKRPCOLOF-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	5.14
logP	5.4087
PSA	24.75
MR	124.701
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.40357
PM7_Total_Energy_ev	-4385.23931
PM7_Electronic_Energy_ev	-39237.99985
PM7_Dipole_Debye	13.30863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.73
PM7_LUMO_Energy_ev	-3.087
PM7_COSMO_Area_square_ang	416.05
PM7_COSMO_Volue_cubic_ang	504.51
PM7_Electron_Affinity_ev	3.087
PM7_Ionization_Energy_ev	11.73
PM7_Energy_Gap_ev	8.643
PM7_Global_Hardness_ev	4.3215
PM7_Global_Softness_ev	0.23140113386555594
PM7_Chemical_Potential_ev	-7.4085
PM7_Electronigativity_ev	7.4085
PM7_Back_Donation_Energy_ev	-1.080375
PM7_Electrophilicity_ev	6.350326535925026
OPENEYE_Name	2-(3,4-dichlorophenyl)-1-[(1~{R},4~{S})-4-methyl-1-(pyrrolidin-1-ium-1-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
SMILES	c1ccc2c(c1)C(CN(C2C[NH+]3CCCC3)C(=O)Cc4ccc(c(c4)Cl)Cl)C
Canonical_SMILES	O=C(N1C[C@@H](C)c2c([C@@H]1C[NH+]1CCCC1)cccc2)Cc1ccc(c(c1)Cl)Cl
InChI	1/C23H26Cl2N2O/c1-16-14-27(23(28)13-17-8-9-20(24)21(25)12-17)22(15-26-10-4-5-11-26)19-7-3-2-6-18(16)19/h2-3,6-9,12,16,22H,4-5,10-11,13-15H2,1H3/p+1/fC23H27Cl2N2O/h26H/q+1
InChI_3D	1S/C23H26Cl2N2O/c1-16-14-27(23(28)13-17-8-9-20(24)21(25)12-17)22(15-26-10-4-5-11-26)19-7-3-2-6-18(16)19/h2-3,6-9,12,16,22H,4-5,10-11,13-15H2,1H3/p+1/t16-,22+/m1/s1
AuxInfo	1/1/N:21,1,2,14,15,3,4,5,6,16,17,7,22,18,23,19,10,8,9,11,12,20,13,27,28,25,24,26/E:(4,5)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;;s14;s14;s15;;s8s18;s9;s19;s10s13;s20;s13s18s20;s16s17s23;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;6.9496,.9817,0;7.8152,.4808,0;6.0763,-.5176,0;1.7371,0,0;1.7414,1.0089,0;6.0802,.4876,0;7.8113,-.5244,0;6.9418,-1.0287,0;4.3535,1.4968,0;1.4088,5.1442,0;.4081,5.1831,0;1.6781,4.1812,0;.0596,4.2441,0;3.4805,-.0073,0;2.6039,-.5053,0;2.6125,1.5125,0;3.7207,-1.8526,0;5.2168,.9922,0;1.9711,2.2797,0;3.4848,1.0014,0;.8485,3.6222,0;4.3588,2.4968,0;8.6768,-1.0252,0;6.9379,-2.0287,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.9515,1.4817,0;8.2488,.7298,0;5.6416,-.7647,0;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;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;2.9355,1.8942,0;3.3357,-2.1717,0;4.1056,-1.5336,0;4.0397,-2.2376,0;4.9645,.5605,0;5.4691,1.4238,0;1.5875,1.9589,0;2.3546,2.6004,0;.5001,3.2636,0;
Duplicates	CHEMBL101396_p7;CHEMBL543862_m2_p7;CHEMBL544795_m2_p7;CHEMBL1192600_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p7.sdf