CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103711_p7 (3822)

Formula C₂₄H₂₉Cl₂N₂O

MW 432.41

InChIKey PLYOATQTXPMHSZ-GAQJGSSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

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 5.67

logP 5.7972

PSA 24.75

MR 129.508

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.14229

PM7_Total_Energy_ev -4535.11347

PM7_Electronic_Energy_ev -41861.64761

PM7_Dipole_Debye 16.15757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.54

PM7_LUMO_Energy_ev -3.351

PM7_COSMO_Area_square_ang 428.92

PM7_COSMO_Volue_cubic_ang 524.82

PM7_Electron_Affinity_ev 3.351

PM7_Ionization_Energy_ev 11.54

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -7.4455

PM7_Electronigativity_ev 7.4455

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 6.769504243497375

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

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

Canonical_SMILES O=C(N1[C@H](C)[C@@H](C)c2c([C@H]1C[NH+]1CCCC1)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/p+1/fC24H29Cl2N2O/h27H/q+1

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/p+1/t16-,17-,23-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.153,4.3742,0;4.154,5.3742,0;5.8881,4.3675,0;1.7371,0,0;1.7414,1.0089,0;5.0157,3.8683,0;5.0265,5.8734,0;5.898,5.3726,0;5.005,1.8683,0;1.4088,5.1442,0;.4081,5.1831,0;1.6781,4.1812,0;.0596,4.2441,0;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;5.0274,6.8734,0;6.7659,5.8692,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.719,4.1258,0;3.7216,5.6252,0;6.3194,4.1145,0;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;2.2806,-.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;.5001,3.2636,0;

Duplicates CHEMBL103711_p7;CHEMBL433017_p7;CHEMBL542195_m2_s0_p7;CHEMBL1191139_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p7.sdf

Formula	C₂₄H₂₉Cl₂N₂O
MW	432.41
InChIKey	PLYOATQTXPMHSZ-GAQJGSSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
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	5.67
logP	5.7972
PSA	24.75
MR	129.508
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.14229
PM7_Total_Energy_ev	-4535.11347
PM7_Electronic_Energy_ev	-41861.64761
PM7_Dipole_Debye	16.15757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.54
PM7_LUMO_Energy_ev	-3.351
PM7_COSMO_Area_square_ang	428.92
PM7_COSMO_Volue_cubic_ang	524.82
PM7_Electron_Affinity_ev	3.351
PM7_Ionization_Energy_ev	11.54
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-7.4455
PM7_Electronigativity_ev	7.4455
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	6.769504243497375
OPENEYE_Name	2-(3,4-dichlorophenyl)-1-[(1~{S},3~{R},4~{S})-3,4-dimethyl-1-(pyrrolidin-1-ium-1-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
SMILES	c1ccc2c(c1)C(C(N(C2C[NH+]3CCCC3)C(=O)Cc4ccc(c(c4)Cl)Cl)C)C
Canonical_SMILES	O=C(N1[C@H](C)[C@@H](C)c2c([C@H]1C[NH+]1CCCC1)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/p+1/fC24H29Cl2N2O/h27H/q+1
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/p+1/t16-,17-,23-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.153,4.3742,0;4.154,5.3742,0;5.8881,4.3675,0;1.7371,0,0;1.7414,1.0089,0;5.0157,3.8683,0;5.0265,5.8734,0;5.898,5.3726,0;5.005,1.8683,0;1.4088,5.1442,0;.4081,5.1831,0;1.6781,4.1812,0;.0596,4.2441,0;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;5.0274,6.8734,0;6.7659,5.8692,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.719,4.1258,0;3.7216,5.6252,0;6.3194,4.1145,0;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;2.2806,-.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;.5001,3.2636,0;
Duplicates	CHEMBL103711_p7;CHEMBL433017_p7;CHEMBL542195_m2_s0_p7;CHEMBL1191139_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103711_p7.sdf