CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193265 (2535745)

Formula C₂₃H₂₀Cl₂N₄O₃

MW 471.34

InChIKey YMKRZLAAOHUFQC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.8796

PSA 94.99

MR 128.486

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.29541

PM7_Total_Energy_ev -5257.97026

PM7_Electronic_Energy_ev -45453.9703

PM7_Dipole_Debye 12.57132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 427.86

PM7_COSMO_Volue_cubic_ang 513.81

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 7.281

PM7_Global_Hardness_ev 3.6405

PM7_Global_Softness_ev 0.2746875429199286

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -0.910125

PM7_Electrophilicity_ev 2.859003742617772

OPENEYE_Name 5,8-dichloro-7-(3,5-dimethylisoxazol-4-yl)-2-[(7-methyl-5-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one

SMILES c1c(c(c2c(c1Cl)CCN(C2=O)Cc3c4cc[nH]c4c([nH]c3=O)C)Cl)c5c(noc5C)C

Canonical_SMILES O=C1N(CCc2c1c(Cl)c(cc2Cl)c1c(C)noc1C)Cc1c(=O)[nH]c(c2c1cc[nH]2)C

InChI 1/C23H20Cl2N4O3/c1-10-18(12(3)32-28-10)15-8-17(24)14-5-7-29(23(31)19(14)20(15)25)9-16-13-4-6-26-21(13)11(2)27-22(16)30/h4,6,8,26H,5,7,9H2,1-3H3,(H,27,30)/f/h27H

InChI_3D 1S/C23H20Cl2N4O3/c1-10-18(12(3)32-28-10)15-8-17(24)14-5-7-29(23(31)19(14)20(15)25)9-16-13-4-6-26-21(13)11(2)27-22(16)30/h4,6,8,26H,5,7,9H2,1-3H3,(H,27,30)

AuxInfo 1/1/N:20,22,21,10,18,11,19,1,23,8,16,9,13,5,2,14,6,3,4,7,15,17,12,31,32,25,26,24,27,29,28,30/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s1d5;s2d4;s3;d3;;d10;s4;s10;d13;s13;d15;s14;s5;s18;s8;s9;s16;s14;d8;s11s15;s16s17;s12s19s23;d12;d17;s9s24;s6;s7;s1;s10;s11;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;0,1.0089,0;-1.5181,1.8794,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;.8707,1.5185,0;-1.6271,2.875,0;-2.4309,1.4712,0;4.4887,3.6757,0;4.9031,4.5935,0;2.6125,1.5125,0;5.2334,2.9978,0;5.2222,1.9921,0;6.1082,3.4967,0;6.9696,2.9886,0;6.0933,1.4897,0;2.6039,-.5053,0;3.4805,-.0073,0;-.886,3.5464,0;-2.6343,.4921,0;7.8386,3.4835,0;4.3535,1.4968,0;-2.6071,3.0814,0;5.9042,4.4829,0;6.9671,1.988,0;3.4848,1.0014,0;2.6154,2.5125,0;6.0909,.4897,0;-3.1061,2.2094,0;.8718,-1.4993,0;.8707,2.5185,0;-.4326,-.2506,0;3.9991,3.5744,0;4.6554,5.0278,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.5503,3.1758,0;-.5154,3.8821,0;-1.2217,3.9169,0;-2.1447,.3904,0;-3.1238,.5937,0;-2.7359,.0025,0;7.5911,3.918,0;8.086,3.049,0;8.273,3.731,0;4.6012,1.0624,0;4.1058,1.9311,0;6.2407,4.8527,0;7.3991,1.7363,0;

Duplicates CHEMBL5193265

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193265.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193265.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193265.sdf

Formula	C₂₃H₂₀Cl₂N₄O₃
MW	471.34
InChIKey	YMKRZLAAOHUFQC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.8796
PSA	94.99
MR	128.486
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.29541
PM7_Total_Energy_ev	-5257.97026
PM7_Electronic_Energy_ev	-45453.9703
PM7_Dipole_Debye	12.57132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	427.86
PM7_COSMO_Volue_cubic_ang	513.81
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	7.281
PM7_Global_Hardness_ev	3.6405
PM7_Global_Softness_ev	0.2746875429199286
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-0.910125
PM7_Electrophilicity_ev	2.859003742617772
OPENEYE_Name	5,8-dichloro-7-(3,5-dimethylisoxazol-4-yl)-2-[(7-methyl-5-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILES	c1c(c(c2c(c1Cl)CCN(C2=O)Cc3c4cc[nH]c4c([nH]c3=O)C)Cl)c5c(noc5C)C
Canonical_SMILES	O=C1N(CCc2c1c(Cl)c(cc2Cl)c1c(C)noc1C)Cc1c(=O)[nH]c(c2c1cc[nH]2)C
InChI	1/C23H20Cl2N4O3/c1-10-18(12(3)32-28-10)15-8-17(24)14-5-7-29(23(31)19(14)20(15)25)9-16-13-4-6-26-21(13)11(2)27-22(16)30/h4,6,8,26H,5,7,9H2,1-3H3,(H,27,30)/f/h27H
InChI_3D	1S/C23H20Cl2N4O3/c1-10-18(12(3)32-28-10)15-8-17(24)14-5-7-29(23(31)19(14)20(15)25)9-16-13-4-6-26-21(13)11(2)27-22(16)30/h4,6,8,26H,5,7,9H2,1-3H3,(H,27,30)
AuxInfo	1/1/N:20,22,21,10,18,11,19,1,23,8,16,9,13,5,2,14,6,3,4,7,15,17,12,31,32,25,26,24,27,29,28,30/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s1d5;s2d4;s3;d3;;d10;s4;s10;d13;s13;d15;s14;s5;s18;s8;s9;s16;s14;d8;s11s15;s16s17;s12s19s23;d12;d17;s9s24;s6;s7;s1;s10;s11;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;0,1.0089,0;-1.5181,1.8794,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;.8707,1.5185,0;-1.6271,2.875,0;-2.4309,1.4712,0;4.4887,3.6757,0;4.9031,4.5935,0;2.6125,1.5125,0;5.2334,2.9978,0;5.2222,1.9921,0;6.1082,3.4967,0;6.9696,2.9886,0;6.0933,1.4897,0;2.6039,-.5053,0;3.4805,-.0073,0;-.886,3.5464,0;-2.6343,.4921,0;7.8386,3.4835,0;4.3535,1.4968,0;-2.6071,3.0814,0;5.9042,4.4829,0;6.9671,1.988,0;3.4848,1.0014,0;2.6154,2.5125,0;6.0909,.4897,0;-3.1061,2.2094,0;.8718,-1.4993,0;.8707,2.5185,0;-.4326,-.2506,0;3.9991,3.5744,0;4.6554,5.0278,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.5503,3.1758,0;-.5154,3.8821,0;-1.2217,3.9169,0;-2.1447,.3904,0;-3.1238,.5937,0;-2.7359,.0025,0;7.5911,3.918,0;8.086,3.049,0;8.273,3.731,0;4.6012,1.0624,0;4.1058,1.9311,0;6.2407,4.8527,0;7.3991,1.7363,0;
Duplicates	CHEMBL5193265
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193265.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193265.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193265.sdf