CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199714_p7 (2542705)

Formula C₃₂H₂₈ClN₄O₂

MW 536.05

InChIKey ZVQYERDUACENEO-YLVFZWHANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 6.1173

PSA 68.43

MR 161.064

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.43115

PM7_Total_Energy_ev -5903.1137

PM7_Electronic_Energy_ev -53849.50893

PM7_Dipole_Debye 32.59231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.461

PM7_LUMO_Energy_ev -3.71

PM7_COSMO_Area_square_ang 543.01

PM7_COSMO_Volue_cubic_ang 629.93

PM7_Electron_Affinity_ev 3.71

PM7_Ionization_Energy_ev 10.461

PM7_Energy_Gap_ev 6.751

PM7_Global_Hardness_ev 3.3755

PM7_Global_Softness_ev 0.2962524070508073

PM7_Chemical_Potential_ev -7.0855

PM7_Electronigativity_ev 7.0855

PM7_Back_Donation_Energy_ev -0.843875

PM7_Electrophilicity_ev 7.436573877944008

OPENEYE_Name 3-(4-chlorophenyl)-4-oxo-~{N}-[4-[2-[(2~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethyl]phenyl]phthalazine-1-carboxamide

SMILES c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)Nc4ccc(cc4)CC[NH+]5Cc6ccccc6CC5

Canonical_SMILES Clc1ccc(cc1)n1nc(C(=O)Nc2ccc(cc2)CC[N@@H+]2CCc3c(C2)cccc3)c2c(c1=O)cccc2

InChI 1/C32H27ClN4O2/c33-25-11-15-27(16-12-25)37-32(39)29-8-4-3-7-28(29)30(35-37)31(38)34-26-13-9-22(10-14-26)17-19-36-20-18-23-5-1-2-6-24(23)21-36/h1-16H,17-21H2,(H,34,38)/p+1/fC32H28ClN4O2/h34,36H/q+1

InChI_3D 1S/C32H27ClN4O2/c33-25-11-15-27(16-12-25)37-32(39)29-8-4-3-7-28(29)30(35-37)31(38)34-26-13-9-22(10-14-26)17-19-36-20-18-23-5-1-2-6-24(23)21-36/h1-16H,17-21H2,(H,34,38)/p+1

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,9,10,15,16,13,14,11,12,31,28,32,30,29,21,19,20,24,23,22,17,18,25,27,26,39,36,33,35,34,38,37/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;;d9;s10;d11;s12;d5;d6s17;d7;d8s19;s9d10;s11d12;s13d14;s15d16;s17;s18;s25;s19;s20;s28;s21;s31;d25;s22s26s33;s29s30s32;s23s27;d26;d27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s35;/rC:;0,1.0057,0;.5486,-10.9086,0;.1983,-9.9625,0;.8679,-.4978,0;.8679,1.5135,0;1.5385,-11.0745,0;.8379,-9.1822,0;2.6018,-4.5118,0;4.3368,-4.512,0;4.3362,2.5082,0;5.2041,1.0058,0;2.602,-3.5066,0;4.337,-3.5068,0;5.2066,3.011,0;6.0745,1.5087,0;1.7371,0,0;1.7358,1.0057,0;2.1776,-10.3054,0;1.8313,-9.3578,0;3.4693,-5.0094,0;4.3394,1.5081,0;3.4695,-2.999,0;6.0802,2.5138,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;3.166,-10.4782,0;2.4733,-8.583,0;3.8151,-9.7068,0;3.4692,-6.0094,0;3.4691,-7.0094,0;3.4748,.0022,0;3.4735,1.0079,0;3.4688,-8.7594,0;3.4696,-1.999,0;2.5985,2.5124,0;1.7376,-1.9988,0;6.9461,3.014,0;-.4327,-.2506,0;-.4337,1.2544,0;.2299,-11.2939,0;-.2948,-9.8798,0;.8677,-.9978,0;.8679,2.0135,0;1.7127,-11.5432,0;.6642,-8.7133,0;2.1692,-4.7624,0;4.7695,-4.7627,0;3.9028,2.7574,0;5.2035,.5058,0;2.1683,-3.2578,0;4.7707,-3.2581,0;5.205,3.511,0;6.5069,1.2575,0;3.5989,-10.7284,0;2.9952,-10.9482,0;2.0394,-8.3347,0;2.6437,-8.1129,0;4.248,-9.4566,0;4.1363,-10.09,0;3.9692,-6.0095,0;2.9692,-6.0093,0;3.9691,-7.0095,0;2.9691,-7.0093,0;3.9027,-1.7491,0;3.9612,-8.6723,0;

Duplicates CHEMBL5199714_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199714_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199714_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199714_p7.sdf

Formula	C₃₂H₂₈ClN₄O₂
MW	536.05
InChIKey	ZVQYERDUACENEO-YLVFZWHANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	6.1173
PSA	68.43
MR	161.064
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.43115
PM7_Total_Energy_ev	-5903.1137
PM7_Electronic_Energy_ev	-53849.50893
PM7_Dipole_Debye	32.59231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.461
PM7_LUMO_Energy_ev	-3.71
PM7_COSMO_Area_square_ang	543.01
PM7_COSMO_Volue_cubic_ang	629.93
PM7_Electron_Affinity_ev	3.71
PM7_Ionization_Energy_ev	10.461
PM7_Energy_Gap_ev	6.751
PM7_Global_Hardness_ev	3.3755
PM7_Global_Softness_ev	0.2962524070508073
PM7_Chemical_Potential_ev	-7.0855
PM7_Electronigativity_ev	7.0855
PM7_Back_Donation_Energy_ev	-0.843875
PM7_Electrophilicity_ev	7.436573877944008
OPENEYE_Name	3-(4-chlorophenyl)-4-oxo-~{N}-[4-[2-[(2~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethyl]phenyl]phthalazine-1-carboxamide
SMILES	c1ccc2c(c1)c(nn(c2=O)c3ccc(cc3)Cl)C(=O)Nc4ccc(cc4)CC[NH+]5Cc6ccccc6CC5
Canonical_SMILES	Clc1ccc(cc1)n1nc(C(=O)Nc2ccc(cc2)CC[N@@H+]2CCc3c(C2)cccc3)c2c(c1=O)cccc2
InChI	1/C32H27ClN4O2/c33-25-11-15-27(16-12-25)37-32(39)29-8-4-3-7-28(29)30(35-37)31(38)34-26-13-9-22(10-14-26)17-19-36-20-18-23-5-1-2-6-24(23)21-36/h1-16H,17-21H2,(H,34,38)/p+1/fC32H28ClN4O2/h34,36H/q+1
InChI_3D	1S/C32H27ClN4O2/c33-25-11-15-27(16-12-25)37-32(39)29-8-4-3-7-28(29)30(35-37)31(38)34-26-13-9-22(10-14-26)17-19-36-20-18-23-5-1-2-6-24(23)21-36/h1-16H,17-21H2,(H,34,38)/p+1
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,9,10,15,16,13,14,11,12,31,28,32,30,29,21,19,20,24,23,22,17,18,25,27,26,39,36,33,35,34,38,37/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;;d9;s10;d11;s12;d5;d6s17;d7;d8s19;s9d10;s11d12;s13d14;s15d16;s17;s18;s25;s19;s20;s28;s21;s31;d25;s22s26s33;s29s30s32;s23s27;d26;d27;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;s35;/rC:;0,1.0057,0;.5486,-10.9086,0;.1983,-9.9625,0;.8679,-.4978,0;.8679,1.5135,0;1.5385,-11.0745,0;.8379,-9.1822,0;2.6018,-4.5118,0;4.3368,-4.512,0;4.3362,2.5082,0;5.2041,1.0058,0;2.602,-3.5066,0;4.337,-3.5068,0;5.2066,3.011,0;6.0745,1.5087,0;1.7371,0,0;1.7358,1.0057,0;2.1776,-10.3054,0;1.8313,-9.3578,0;3.4693,-5.0094,0;4.3394,1.5081,0;3.4695,-2.999,0;6.0802,2.5138,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6037,-1.4989,0;3.166,-10.4782,0;2.4733,-8.583,0;3.8151,-9.7068,0;3.4692,-6.0094,0;3.4691,-7.0094,0;3.4748,.0022,0;3.4735,1.0079,0;3.4688,-8.7594,0;3.4696,-1.999,0;2.5985,2.5124,0;1.7376,-1.9988,0;6.9461,3.014,0;-.4327,-.2506,0;-.4337,1.2544,0;.2299,-11.2939,0;-.2948,-9.8798,0;.8677,-.9978,0;.8679,2.0135,0;1.7127,-11.5432,0;.6642,-8.7133,0;2.1692,-4.7624,0;4.7695,-4.7627,0;3.9028,2.7574,0;5.2035,.5058,0;2.1683,-3.2578,0;4.7707,-3.2581,0;5.205,3.511,0;6.5069,1.2575,0;3.5989,-10.7284,0;2.9952,-10.9482,0;2.0394,-8.3347,0;2.6437,-8.1129,0;4.248,-9.4566,0;4.1363,-10.09,0;3.9692,-6.0095,0;2.9692,-6.0093,0;3.9691,-7.0095,0;2.9691,-7.0093,0;3.9027,-1.7491,0;3.9612,-8.6723,0;
Duplicates	CHEMBL5199714_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199714_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199714_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199714_p7.sdf