CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4718_t0 (1897)

Formula C₁₁H₈O₄

MW 204.18

InChIKey CQDXJBJBEQPBEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.6032

PSA 74.6

MR 52.6448

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.15941

PM7_Total_Energy_ev -2639.77245

PM7_Electronic_Energy_ev -14670.69285

PM7_Dipole_Debye 1.10542

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.885

PM7_LUMO_Energy_ev -2.101

PM7_COSMO_Area_square_ang 208.54

PM7_COSMO_Volue_cubic_ang 218.56

PM7_Electron_Affinity_ev 2.101

PM7_Ionization_Energy_ev 9.885

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -5.993

PM7_Electronigativity_ev 5.993

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 4.6140864594039055

OPENEYE_Name 3,5-dihydroxy-2-methyl-naphthalene-1,4-dione

SMILES c1cc2c(c(c1)O)C(=O)C(=C(C2=O)C)O

Canonical_SMILES CC1=C(O)C(=O)c2c(C1=O)cccc2O

InChI 1/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12,14H,1H3

InChI_3D 1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12,14H,1H3

AuxInfo 1/0/N:11,1,2,3,9,4,6,5,7,10,8,14,12,15,13/rA:23nCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;s9;d7;d8;s6;s10;s1;s2;s3;s11;s11;s11;s14;s15;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8679,2.5135,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;.4349,2.7635,0;4.3393,2.0081,0;

Duplicates ChEBI4718_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4718_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4718_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4718_t0.sdf

Formula	C₁₁H₈O₄
MW	204.18
InChIKey	CQDXJBJBEQPBEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.6032
PSA	74.6
MR	52.6448
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.15941
PM7_Total_Energy_ev	-2639.77245
PM7_Electronic_Energy_ev	-14670.69285
PM7_Dipole_Debye	1.10542
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.885
PM7_LUMO_Energy_ev	-2.101
PM7_COSMO_Area_square_ang	208.54
PM7_COSMO_Volue_cubic_ang	218.56
PM7_Electron_Affinity_ev	2.101
PM7_Ionization_Energy_ev	9.885
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-5.993
PM7_Electronigativity_ev	5.993
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	4.6140864594039055
OPENEYE_Name	3,5-dihydroxy-2-methyl-naphthalene-1,4-dione
SMILES	c1cc2c(c(c1)O)C(=O)C(=C(C2=O)C)O
Canonical_SMILES	CC1=C(O)C(=O)c2c(C1=O)cccc2O
InChI	1/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12,14H,1H3
InChI_3D	1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12,14H,1H3
AuxInfo	1/0/N:11,1,2,3,9,4,6,5,7,10,8,14,12,15,13/rA:23nCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;s9;d7;d8;s6;s10;s1;s2;s3;s11;s11;s11;s14;s15;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8679,2.5135,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;.4349,2.7635,0;4.3393,2.0081,0;
Duplicates	ChEBI4718_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4718_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4718_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4718_t0.sdf