CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103711_p0 (3821)

Formula C₂₄H₂₈Cl₂N₂O

MW 431.4

InChIKey PLYOATQTXPMHSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

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 5.67

logP 5.583

PSA 23.55

MR 128.545

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.19167

PM7_Total_Energy_ev -4527.45185

PM7_Electronic_Energy_ev -41242.36893

PM7_Dipole_Debye 5.2204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 428.48

PM7_COSMO_Volue_cubic_ang 522.25

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.562855480804839

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

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

Canonical_SMILES O=C(N1[C@H](C)[C@@H](C)c2c([C@H]1CN1CCCC1)cccc2)Cc1ccc(c(c1)Cl)Cl

InChI 1/C24H28Cl2N2O/c1-16-17(2)28(24(29)14-18-9-10-21(25)22(26)13-18)23(15-27-11-5-6-12-27)20-8-4-3-7-19(16)20/h3-4,7-10,13,16-17,23H,5-6,11-12,14-15H2,1-2H3

InChI_3D 1S/C24H28Cl2N2O/c1-16-17(2)28(24(29)14-18-9-10-21(25)22(26)13-18)23(15-27-11-5-6-12-27)20-8-4-3-7-19(16)20/h3-4,7-10,13,16-17,23H,5-6,11-12,14-15H2,1-2H3/t16-,17-,23-/m1/s1

AuxInfo 1/0/N:21,22,1,2,14,15,3,4,5,6,16,17,7,23,24,18,20,10,8,9,11,12,19,13,28,29,26,25,27/E:(5,6)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;;s14;s14;s15;s8;s9;s18;s18;s20;s10s13;s19;s13s19s20;s16s17s24;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.8836,4.3649,0;5.8933,5.3649,0;4.1486,4.3768,0;1.7371,0,0;1.7414,1.0089,0;5.0157,3.8683,0;5.0262,5.8734,0;4.1494,5.3819,0;5.005,1.8683,0;.2455,5.1278,0;-.5238,4.4866,0;1.0904,4.5929,0;-.1539,3.5558,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.7207,-1.8526,0;5.2055,.2877,0;5.0103,2.8683,0;1.9711,2.2797,0;3.4848,1.0014,0;.8485,3.6222,0;5.8683,1.3637,0;5.036,6.8734,0;3.2868,5.8878,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.315,4.112,0;6.3284,5.6113,0;3.7146,4.1284,0;-.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;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;3.3357,-2.1717,0;4.1056,-1.5336,0;4.0397,-2.2376,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;4.5103,2.871,0;5.5103,2.8656,0;1.5875,1.9589,0;2.3546,2.6004,0;

Duplicates CHEMBL103711_p0;CHEMBL433017_p0;CHEMBL542195_m2_s0_p0;CHEMBL1191139_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p0.sdf

Formula	C₂₄H₂₈Cl₂N₂O
MW	431.4
InChIKey	PLYOATQTXPMHSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
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	5.67
logP	5.583
PSA	23.55
MR	128.545
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.19167
PM7_Total_Energy_ev	-4527.45185
PM7_Electronic_Energy_ev	-41242.36893
PM7_Dipole_Debye	5.2204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	428.48
PM7_COSMO_Volue_cubic_ang	522.25
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.562855480804839
OPENEYE_Name	2-(3,4-dichlorophenyl)-1-[(1~{S},3~{R},4~{S})-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
SMILES	c1ccc2c(c1)C(C(N(C2CN3CCCC3)C(=O)Cc4ccc(c(c4)Cl)Cl)C)C
Canonical_SMILES	O=C(N1[C@H](C)[C@@H](C)c2c([C@H]1CN1CCCC1)cccc2)Cc1ccc(c(c1)Cl)Cl
InChI	1/C24H28Cl2N2O/c1-16-17(2)28(24(29)14-18-9-10-21(25)22(26)13-18)23(15-27-11-5-6-12-27)20-8-4-3-7-19(16)20/h3-4,7-10,13,16-17,23H,5-6,11-12,14-15H2,1-2H3
InChI_3D	1S/C24H28Cl2N2O/c1-16-17(2)28(24(29)14-18-9-10-21(25)22(26)13-18)23(15-27-11-5-6-12-27)20-8-4-3-7-19(16)20/h3-4,7-10,13,16-17,23H,5-6,11-12,14-15H2,1-2H3/t16-,17-,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,14,15,3,4,5,6,16,17,7,23,24,18,20,10,8,9,11,12,19,13,28,29,26,25,27/E:(5,6)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;;;s14;s14;s15;s8;s9;s18;s18;s20;s10s13;s19;s13s19s20;s16s17s24;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.8836,4.3649,0;5.8933,5.3649,0;4.1486,4.3768,0;1.7371,0,0;1.7414,1.0089,0;5.0157,3.8683,0;5.0262,5.8734,0;4.1494,5.3819,0;5.005,1.8683,0;.2455,5.1278,0;-.5238,4.4866,0;1.0904,4.5929,0;-.1539,3.5558,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.7207,-1.8526,0;5.2055,.2877,0;5.0103,2.8683,0;1.9711,2.2797,0;3.4848,1.0014,0;.8485,3.6222,0;5.8683,1.3637,0;5.036,6.8734,0;3.2868,5.8878,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.315,4.112,0;6.3284,5.6113,0;3.7146,4.1284,0;-.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;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;3.3357,-2.1717,0;4.1056,-1.5336,0;4.0397,-2.2376,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;4.5103,2.871,0;5.5103,2.8656,0;1.5875,1.9589,0;2.3546,2.6004,0;
Duplicates	CHEMBL103711_p0;CHEMBL433017_p0;CHEMBL542195_m2_s0_p0;CHEMBL1191139_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p0.sdf