CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101396_p0 (1471)

Formula C₂₃H₂₆Cl₂N₂O

MW 417.38

InChIKey HHXMAUKRPCOLOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.1945

PSA 23.55

MR 123.738

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.02995

PM7_Total_Energy_ev -4377.49783

PM7_Electronic_Energy_ev -39327.42959

PM7_Dipole_Debye 6.42263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 396.63

PM7_COSMO_Volue_cubic_ang 502.48

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 2.489851302892661

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

SMILES c1ccc2c(c1)C(CN(C2CN3CCCC3)C(=O)Cc4ccc(c(c4)Cl)Cl)C

Canonical_SMILES O=C(N1C[C@@H](C)c2c([C@@H]1CN1CCCC1)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

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/t16-,22+/m1/s1

AuxInfo 1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.2455,5.1278,0;-.5238,4.4866,0;1.0904,4.5929,0;-.1539,3.5558,0;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;-.1127,5.4766,0;.5553,5.5203,0;-.9664,4.254,0;-.8017,4.9022,0;1.3113,5.0415,0;1.5599,4.421,0;-.0692,3.063,0;-.6352,3.4204,0;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;

Duplicates CHEMBL101396_p0;CHEMBL543862_m2_p0;CHEMBL544795_m2_p0;CHEMBL1192600_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p0.sdf

Formula	C₂₃H₂₆Cl₂N₂O
MW	417.38
InChIKey	HHXMAUKRPCOLOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.1945
PSA	23.55
MR	123.738
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.02995
PM7_Total_Energy_ev	-4377.49783
PM7_Electronic_Energy_ev	-39327.42959
PM7_Dipole_Debye	6.42263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	396.63
PM7_COSMO_Volue_cubic_ang	502.48
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	2.489851302892661
OPENEYE_Name	2-(3,4-dichlorophenyl)-1-[(1~{R},4~{S})-4-methyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
SMILES	c1ccc2c(c1)C(CN(C2CN3CCCC3)C(=O)Cc4ccc(c(c4)Cl)Cl)C
Canonical_SMILES	O=C(N1C[C@@H](C)c2c([C@@H]1CN1CCCC1)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
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/t16-,22+/m1/s1
AuxInfo	1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.2455,5.1278,0;-.5238,4.4866,0;1.0904,4.5929,0;-.1539,3.5558,0;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;-.1127,5.4766,0;.5553,5.5203,0;-.9664,4.254,0;-.8017,4.9022,0;1.3113,5.0415,0;1.5599,4.421,0;-.0692,3.063,0;-.6352,3.4204,0;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;
Duplicates	CHEMBL101396_p0;CHEMBL543862_m2_p0;CHEMBL544795_m2_p0;CHEMBL1192600_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101396_p0.sdf