CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102851 (2961)

Formula C₁₃H₁₀O₃

MW 214.22

InChIKey RDOFQKAWWSLZNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 1.22

logP 2.1311

PSA 54.37

MR 58.6923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.31531

PM7_Total_Energy_ev -2615.8153

PM7_Electronic_Energy_ev -15555.27397

PM7_Dipole_Debye 4.71412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -1.672

PM7_COSMO_Area_square_ang 229.08

PM7_COSMO_Volue_cubic_ang 246.6

PM7_Electron_Affinity_ev 1.672

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -5.672

PM7_Electronigativity_ev 5.672

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 4.021448

OPENEYE_Name 3-cyclopropyl-4-hydroxy-naphthalene-1,2-dione

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)C3CC3)O

Canonical_SMILES O=C1C(=O)c2ccccc2C(=C1C1CC1)O

InChI 1/C13H10O3/c14-11-8-3-1-2-4-9(8)12(15)13(16)10(11)7-5-6-7/h1-4,7,14H,5-6H2

InChI_3D 1S/C13H10O3/c14-11-8-3-1-2-4-9(8)12(15)13(16)10(11)7-5-6-7/h1-4,7,14H,5-6H2

AuxInfo 1/0/N:1,2,3,4,11,12,13,5,6,9,7,8,10,16,14,15/E:(5,6)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s9s11s12;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s16;/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;3.9987,-1.4396,0;4.9836,-1.2664,0;4.3408,-.4979,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6036,-2.2489,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9986,-1.9396,0;3.5062,-1.3529,0;5.4169,-1.0169,0;5.1542,-1.7364,0;4.6625,-.1151,0;2.1706,-2.4988,0;

Duplicates CHEMBL102851

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102851.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102851.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102851.sdf

Formula	C₁₃H₁₀O₃
MW	214.22
InChIKey	RDOFQKAWWSLZNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	1.22
logP	2.1311
PSA	54.37
MR	58.6923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.31531
PM7_Total_Energy_ev	-2615.8153
PM7_Electronic_Energy_ev	-15555.27397
PM7_Dipole_Debye	4.71412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-1.672
PM7_COSMO_Area_square_ang	229.08
PM7_COSMO_Volue_cubic_ang	246.6
PM7_Electron_Affinity_ev	1.672
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-5.672
PM7_Electronigativity_ev	5.672
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	4.021448
OPENEYE_Name	3-cyclopropyl-4-hydroxy-naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)C3CC3)O
Canonical_SMILES	O=C1C(=O)c2ccccc2C(=C1C1CC1)O
InChI	1/C13H10O3/c14-11-8-3-1-2-4-9(8)12(15)13(16)10(11)7-5-6-7/h1-4,7,14H,5-6H2
InChI_3D	1S/C13H10O3/c14-11-8-3-1-2-4-9(8)12(15)13(16)10(11)7-5-6-7/h1-4,7,14H,5-6H2
AuxInfo	1/0/N:1,2,3,4,11,12,13,5,6,9,7,8,10,16,14,15/E:(5,6)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s9s11s12;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s16;/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;3.9987,-1.4396,0;4.9836,-1.2664,0;4.3408,-.4979,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6036,-2.2489,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9986,-1.9396,0;3.5062,-1.3529,0;5.4169,-1.0169,0;5.1542,-1.7364,0;4.6625,-.1151,0;2.1706,-2.4988,0;
Duplicates	CHEMBL102851
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102851.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102851.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102851.sdf