CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00170 (88)

Formula C₁₁H₈O₂

MW 172.18

InChIKey MJVAVZPDRWSRRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.0119

PSA 34.14

MR 49.05

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.52982

PM7_Total_Energy_ev -2048.95037

PM7_Electronic_Energy_ev -10905.52145

PM7_Dipole_Debye 1.15289

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.352

PM7_LUMO_Energy_ev -1.757

PM7_COSMO_Area_square_ang 195.39

PM7_COSMO_Volue_cubic_ang 201.03

PM7_Electron_Affinity_ev 1.757

PM7_Ionization_Energy_ev 10.352

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -6.0545

PM7_Electronigativity_ev 6.0545

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 4.264918004653868

OPENEYE_Name 2-methylnaphthalene-1,4-dione

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

Canonical_SMILES O=C1C=C(C)C(=O)c2c1cccc2

InChI 1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

InChI_3D 1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

AuxInfo 1/0/N:11,1,2,3,4,7,10,5,6,8,9,12,13/rA:21nCCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;s10;d8;d9;s1;s2;s3;s4;s7;s11;s11;s11;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;

Duplicates DB00170

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00170.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00170.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00170.sdf

Formula	C₁₁H₈O₂
MW	172.18
InChIKey	MJVAVZPDRWSRRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.0119
PSA	34.14
MR	49.05
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.52982
PM7_Total_Energy_ev	-2048.95037
PM7_Electronic_Energy_ev	-10905.52145
PM7_Dipole_Debye	1.15289
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.352
PM7_LUMO_Energy_ev	-1.757
PM7_COSMO_Area_square_ang	195.39
PM7_COSMO_Volue_cubic_ang	201.03
PM7_Electron_Affinity_ev	1.757
PM7_Ionization_Energy_ev	10.352
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-6.0545
PM7_Electronigativity_ev	6.0545
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	4.264918004653868
OPENEYE_Name	2-methylnaphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)C
Canonical_SMILES	O=C1C=C(C)C(=O)c2c1cccc2
InChI	1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
InChI_3D	1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
AuxInfo	1/0/N:11,1,2,3,4,7,10,5,6,8,9,12,13/rA:21nCCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;s10;d8;d9;s1;s2;s3;s4;s7;s11;s11;s11;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;
Duplicates	DB00170
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00170.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00170.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00170.sdf