CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192603_s0 (2535007)

Formula C₂₀H₁₄ClNO₄

MW 367.79

InChIKey ZBXAWGOTIZQGFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.2674

PSA 79.65

MR 97.3475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.60839

PM7_Total_Energy_ev -4279.5835

PM7_Electronic_Energy_ev -32689.07546

PM7_Dipole_Debye 1.25647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 341.88

PM7_COSMO_Volue_cubic_ang 402.19

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev -5.3615

PM7_Electronigativity_ev 5.3615

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 3.25508801381497

OPENEYE_Name (3~{R})-3-(2-chlorophenyl)-6,8-dihydroxy-5-(4-pyridyl)isochroman-1-one

SMILES c1ccc(c(c1)C2Cc3c(c(cc(c3C(=O)O2)O)O)c4ccncc4)Cl

Canonical_SMILES Oc1cc(O)c(c2c1C(=O)O[C@H](C2)c1ccccc1Cl)c1ccncc1

InChI 1/C20H14ClNO4/c21-14-4-2-1-3-12(14)17-9-13-18(11-5-7-22-8-6-11)15(23)10-16(24)19(13)20(25)26-17/h1-8,10,17,23-24H,9H2

InChI_3D 1S/C20H14ClNO4/c21-14-4-2-1-3-12(14)17-9-13-18(11-5-7-22-8-6-11)15(23)10-16(24)19(13)20(25)26-17/h1-8,10,17,23-24H,9H2/t17-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,19,7,10,13,14,17,15,16,20,11,12,18,26,21,24,25,22,23/E:(5,6)(7,8)/rA:40cCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s5d6;s10;;d3;d11s12;d7s11;s7d12;d4s13;s12;s14;s13s19;s8d9;d18;s18s20;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s24;s25;/rC:-4.9207,-3.5346,0;-5.5667,-2.7712,0;-3.9356,-3.3625,0;-5.2241,-1.8262,0;-.8675,.4975,0;.8675,.4975,0;.8688,-3.253,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1.75,0;-.8686,-3.254,0;-3.5929,-2.4175,0;-.8677,-2.2471,0;.8683,-2.2473,0;.001,-3.7616,0;-4.2355,-1.6446,0;-1.7362,-3.7596,0;-1.7346,-1.7455,0;-2.6078,-2.2456,0;0,2.0104,0;-1.7355,-4.7596,0;-2.6086,-3.2526,0;1.7333,-1.7456,0;.0019,-4.7616,0;-3.8946,-.7044,0;-5.0911,-4.0046,0;-6.0588,-2.8594,0;-3.6142,-3.7456,0;-5.5471,-1.4445,0;-1.3001,.2469,0;1.3001,.2469,0;1.3027,-3.5015,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.055,-1.3616,0;-1.4125,-1.3631,0;-2.7776,-1.7753,0;2.1668,-1.9948,0;.4351,-5.0112,0;

Duplicates CHEMBL5192603_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192603_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192603_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192603_s0.sdf

Formula	C₂₀H₁₄ClNO₄
MW	367.79
InChIKey	ZBXAWGOTIZQGFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.2674
PSA	79.65
MR	97.3475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.60839
PM7_Total_Energy_ev	-4279.5835
PM7_Electronic_Energy_ev	-32689.07546
PM7_Dipole_Debye	1.25647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	341.88
PM7_COSMO_Volue_cubic_ang	402.19
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	-5.3615
PM7_Electronigativity_ev	5.3615
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	3.25508801381497
OPENEYE_Name	(3~{R})-3-(2-chlorophenyl)-6,8-dihydroxy-5-(4-pyridyl)isochroman-1-one
SMILES	c1ccc(c(c1)C2Cc3c(c(cc(c3C(=O)O2)O)O)c4ccncc4)Cl
Canonical_SMILES	Oc1cc(O)c(c2c1C(=O)O[C@H](C2)c1ccccc1Cl)c1ccncc1
InChI	1/C20H14ClNO4/c21-14-4-2-1-3-12(14)17-9-13-18(11-5-7-22-8-6-11)15(23)10-16(24)19(13)20(25)26-17/h1-8,10,17,23-24H,9H2
InChI_3D	1S/C20H14ClNO4/c21-14-4-2-1-3-12(14)17-9-13-18(11-5-7-22-8-6-11)15(23)10-16(24)19(13)20(25)26-17/h1-8,10,17,23-24H,9H2/t17-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,19,7,10,13,14,17,15,16,20,11,12,18,26,21,24,25,22,23/E:(5,6)(7,8)/rA:40cCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s5d6;s10;;d3;d11s12;d7s11;s7d12;d4s13;s12;s14;s13s19;s8d9;d18;s18s20;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s24;s25;/rC:-4.9207,-3.5346,0;-5.5667,-2.7712,0;-3.9356,-3.3625,0;-5.2241,-1.8262,0;-.8675,.4975,0;.8675,.4975,0;.8688,-3.253,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1.75,0;-.8686,-3.254,0;-3.5929,-2.4175,0;-.8677,-2.2471,0;.8683,-2.2473,0;.001,-3.7616,0;-4.2355,-1.6446,0;-1.7362,-3.7596,0;-1.7346,-1.7455,0;-2.6078,-2.2456,0;0,2.0104,0;-1.7355,-4.7596,0;-2.6086,-3.2526,0;1.7333,-1.7456,0;.0019,-4.7616,0;-3.8946,-.7044,0;-5.0911,-4.0046,0;-6.0588,-2.8594,0;-3.6142,-3.7456,0;-5.5471,-1.4445,0;-1.3001,.2469,0;1.3001,.2469,0;1.3027,-3.5015,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.055,-1.3616,0;-1.4125,-1.3631,0;-2.7776,-1.7753,0;2.1668,-1.9948,0;.4351,-5.0112,0;
Duplicates	CHEMBL5192603_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192603_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192603_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192603_s0.sdf