CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100161_t0 (174)

Formula C₁₅H₁₀N₂O₂S

MW 282.32

InChIKey HYJQOUIMCGDYCT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.3142

PSA 83.04

MR 78.289

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.13169

PM7_Total_Energy_ev -3114.8936

PM7_Electronic_Energy_ev -20707.30293

PM7_Dipole_Debye 5.05473

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 281.38

PM7_COSMO_Volue_cubic_ang 309.42

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 3.60036774171919

OPENEYE_Name 8-phenyl-[1,3]dioxolo[4,5-g]phthalazine-5-thiol

SMILES c1ccc(cc1)c2c3cc4c(cc3c(nn2)S)OCO4

Canonical_SMILES Sc1nnc(c2c1cc1OCOc1c2)c1ccccc1

InChI 1/C15H10N2O2S/c20-15-11-7-13-12(18-8-19-13)6-10(11)14(16-17-15)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,20)/f/h20H

InChI_3D 1S/C15H10N2O2S/c20-15-11-7-13-12(18-8-19-13)6-10(11)14(16-17-15)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,10,8,9,11,12,13,14,16,17,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8s10;s9;;d13;d14s16;s11s15;s12s15;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s20;/rC:.868,4.2682,0;1.7355,3.7707,0;.0005,3.7707,0;1.7355,2.7655,0;.0005,2.7655,0;2.6012,.5067,0;2.6037,-1.5046,0;1.7357,0,0;1.7371,-1.0057,0;.8679,2.2578,0;3.4726,-.0003,0;3.4722,-1.0081,0;.8679,.5078,0;.8679,-1.5035,0;5.0234,-.5047,0;;0,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;.8676,-2.5035,0;.868,4.7682,0;2.1681,4.0213,0;-.4322,4.0214,0;2.1692,2.5167,0;-.4333,2.5168,0;2.6005,1.0067,0;2.6029,-2.0046,0;5.3951,-.1703,0;5.3949,-.8394,0;1.3005,-2.7536,0;

Duplicates CHEMBL100161_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100161_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100161_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100161_t0.sdf

Formula	C₁₅H₁₀N₂O₂S
MW	282.32
InChIKey	HYJQOUIMCGDYCT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.3142
PSA	83.04
MR	78.289
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.13169
PM7_Total_Energy_ev	-3114.8936
PM7_Electronic_Energy_ev	-20707.30293
PM7_Dipole_Debye	5.05473
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	281.38
PM7_COSMO_Volue_cubic_ang	309.42
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	3.60036774171919
OPENEYE_Name	8-phenyl-[1,3]dioxolo[4,5-g]phthalazine-5-thiol
SMILES	c1ccc(cc1)c2c3cc4c(cc3c(nn2)S)OCO4
Canonical_SMILES	Sc1nnc(c2c1cc1OCOc1c2)c1ccccc1
InChI	1/C15H10N2O2S/c20-15-11-7-13-12(18-8-19-13)6-10(11)14(16-17-15)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,20)/f/h20H
InChI_3D	1S/C15H10N2O2S/c20-15-11-7-13-12(18-8-19-13)6-10(11)14(16-17-15)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,10,8,9,11,12,13,14,16,17,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8s10;s9;;d13;d14s16;s11s15;s12s15;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s20;/rC:.868,4.2682,0;1.7355,3.7707,0;.0005,3.7707,0;1.7355,2.7655,0;.0005,2.7655,0;2.6012,.5067,0;2.6037,-1.5046,0;1.7357,0,0;1.7371,-1.0057,0;.8679,2.2578,0;3.4726,-.0003,0;3.4722,-1.0081,0;.8679,.5078,0;.8679,-1.5035,0;5.0234,-.5047,0;;0,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;.8676,-2.5035,0;.868,4.7682,0;2.1681,4.0213,0;-.4322,4.0214,0;2.1692,2.5167,0;-.4333,2.5168,0;2.6005,1.0067,0;2.6029,-2.0046,0;5.3951,-.1703,0;5.3949,-.8394,0;1.3005,-2.7536,0;
Duplicates	CHEMBL100161_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100161_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100161_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100161_t0.sdf