CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178387 (94524)

Formula C₁₁H₈O₅

MW 220.18

InChIKey ZCNVIPLKMDPDHM-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 1.5052

PSA 87.74

MR 56.4323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.79926

PM7_Total_Energy_ev -2935.34688

PM7_Electronic_Energy_ev -16494.87076

PM7_Dipole_Debye 4.25075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 224.98

PM7_COSMO_Volue_cubic_ang 235.99

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -5.526

PM7_Electronigativity_ev 5.526

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 3.497099862574439

OPENEYE_Name 7-hydroxy-2-methyl-4-oxo-chromene-5-carboxylic acid

SMILES c1c(c2c(cc1O)oc(cc2=O)C)C(=O)O

Canonical_SMILES Oc1cc2oc(C)cc(=O)c2c(c1)C(=O)O

InChI 1/C11H8O5/c1-5-2-8(13)10-7(11(14)15)3-6(12)4-9(10)16-5/h2-4,12H,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C11H8O5/c1-5-2-8(13)10-7(11(14)15)3-6(12)4-9(10)16-5/h2-4,12H,1H3,(H,14,15)

AuxInfo 1/1/N:11,7,1,2,9,6,4,8,5,3,10,15,12,13,16,14/E:(14,15)/F:11,7,1,2,9,6,4,8,5,3,10,15,12,16,13,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;s3s7;d7;s4;s9;d8;d10;s5s9;s6;s10;s1;s2;s7;s11;s11;s11;s15;s16;/rC:;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;.8675,-1.4978,0;4.3446,1.5014,0;2.5999,-1.5032,0;.0012,-1.9973,0;2.6052,1.5109,0;-.8675,1.5031,0;1.7332,-1.9983,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;4.0956,1.935,0;4.5936,1.0678,0;4.7782,1.7504,0;-1.2998,1.2518,0;1.733,-2.4983,0;

Duplicates ChEBI178387

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178387.sdf

Formula	C₁₁H₈O₅
MW	220.18
InChIKey	ZCNVIPLKMDPDHM-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	1.5052
PSA	87.74
MR	56.4323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.79926
PM7_Total_Energy_ev	-2935.34688
PM7_Electronic_Energy_ev	-16494.87076
PM7_Dipole_Debye	4.25075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	224.98
PM7_COSMO_Volue_cubic_ang	235.99
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-5.526
PM7_Electronigativity_ev	5.526
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	3.497099862574439
OPENEYE_Name	7-hydroxy-2-methyl-4-oxo-chromene-5-carboxylic acid
SMILES	c1c(c2c(cc1O)oc(cc2=O)C)C(=O)O
Canonical_SMILES	Oc1cc2oc(C)cc(=O)c2c(c1)C(=O)O
InChI	1/C11H8O5/c1-5-2-8(13)10-7(11(14)15)3-6(12)4-9(10)16-5/h2-4,12H,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C11H8O5/c1-5-2-8(13)10-7(11(14)15)3-6(12)4-9(10)16-5/h2-4,12H,1H3,(H,14,15)
AuxInfo	1/1/N:11,7,1,2,9,6,4,8,5,3,10,15,12,13,16,14/E:(14,15)/F:11,7,1,2,9,6,4,8,5,3,10,15,12,16,13,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;s3s7;d7;s4;s9;d8;d10;s5s9;s6;s10;s1;s2;s7;s11;s11;s11;s15;s16;/rC:;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;.8675,-1.4978,0;4.3446,1.5014,0;2.5999,-1.5032,0;.0012,-1.9973,0;2.6052,1.5109,0;-.8675,1.5031,0;1.7332,-1.9983,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;4.0956,1.935,0;4.5936,1.0678,0;4.7782,1.7504,0;-1.2998,1.2518,0;1.733,-2.4983,0;
Duplicates	ChEBI178387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178387.sdf