CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101139_s0 (1216)

Formula C₁₇H₁₆O₃

MW 268.31

InChIKey IIBXOQAJHIRRHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.1573

PSA 54.37

MR 75.8063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.01314

PM7_Total_Energy_ev -3188.70656

PM7_Electronic_Energy_ev -22883.26709

PM7_Dipole_Debye 5.41038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -1.616

PM7_COSMO_Area_square_ang 272.02

PM7_COSMO_Volue_cubic_ang 314.1

PM7_Electron_Affinity_ev 1.616

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -5.565

PM7_Electronigativity_ev 5.565

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.9211477589263106

OPENEYE_Name 4-hydroxy-3-[(1~{S},2~{R},4~{R})-norbornan-2-yl]naphthalene-1,2-dione

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)C3CC4CCC3C4)O

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)[C@@H]1C[C@H]2C[C@@H]1CC2

InChI 1/C17H16O3/c18-15-11-3-1-2-4-12(11)16(19)17(20)14(15)13-8-9-5-6-10(13)7-9/h1-4,9-10,13,18H,5-8H2

InChI_3D 1S/C17H16O3/c18-15-11-3-1-2-4-12(11)16(19)17(20)14(15)13-8-9-5-6-10(13)7-9/h1-4,9-10,13,18H,5-8H2/t9-,10+,13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,11,12,14,13,16,17,5,6,15,9,7,8,10,20,18,19/rA:36cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;;;s9s13;s11s13s14;s12s14s15;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.9921,-.5314,0;6.3409,.2511,0;5.6414,-1.6555,0;6.3292,-.4341,0;4.9902,-.873,0;6.6504,-1.4712,0;5.3366,.0843,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;7.3145,-.1492,0;7.4248,-.7819,0;6.1737,.7223,0;6.7754,.4985,0;5.8137,-2.1248,0;5.2083,-1.9052,0;6.4387,.0537,0;6.8288,-.4143,0;4.6681,-1.2553,0;6.973,-1.8532,0;5.0168,.4686,0;2.1706,-1.7488,0;

Duplicates CHEMBL101139_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101139_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101139_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101139_s0.sdf

Formula	C₁₇H₁₆O₃
MW	268.31
InChIKey	IIBXOQAJHIRRHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.1573
PSA	54.37
MR	75.8063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.01314
PM7_Total_Energy_ev	-3188.70656
PM7_Electronic_Energy_ev	-22883.26709
PM7_Dipole_Debye	5.41038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-1.616
PM7_COSMO_Area_square_ang	272.02
PM7_COSMO_Volue_cubic_ang	314.1
PM7_Electron_Affinity_ev	1.616
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-5.565
PM7_Electronigativity_ev	5.565
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.9211477589263106
OPENEYE_Name	4-hydroxy-3-[(1~{S},2~{R},4~{R})-norbornan-2-yl]naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)C3CC4CCC3C4)O
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)[C@@H]1C[C@H]2C[C@@H]1CC2
InChI	1/C17H16O3/c18-15-11-3-1-2-4-12(11)16(19)17(20)14(15)13-8-9-5-6-10(13)7-9/h1-4,9-10,13,18H,5-8H2
InChI_3D	1S/C17H16O3/c18-15-11-3-1-2-4-12(11)16(19)17(20)14(15)13-8-9-5-6-10(13)7-9/h1-4,9-10,13,18H,5-8H2/t9-,10+,13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,11,12,14,13,16,17,5,6,15,9,7,8,10,20,18,19/rA:36cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;;;s9s13;s11s13s14;s12s14s15;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.9921,-.5314,0;6.3409,.2511,0;5.6414,-1.6555,0;6.3292,-.4341,0;4.9902,-.873,0;6.6504,-1.4712,0;5.3366,.0843,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;7.3145,-.1492,0;7.4248,-.7819,0;6.1737,.7223,0;6.7754,.4985,0;5.8137,-2.1248,0;5.2083,-1.9052,0;6.4387,.0537,0;6.8288,-.4143,0;4.6681,-1.2553,0;6.973,-1.8532,0;5.0168,.4686,0;2.1706,-1.7488,0;
Duplicates	CHEMBL101139_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101139_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101139_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101139_s0.sdf