CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31107 (9119)

Formula C₉H₇NO₄

MW 193.16

InChIKey QVNNPTBCHMRANE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP 1.3676

PSA 96.69

MR 50.9344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.24064

PM7_Total_Energy_ev -2566.63368

PM7_Electronic_Energy_ev -13413.96088

PM7_Dipole_Debye 4.34006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 198.67

PM7_COSMO_Volue_cubic_ang 201.79

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 2.888447271289217

OPENEYE_Name 3-amino-4,7-dihydroxy-chromen-2-one

SMILES c1cc(cc2c1c(c(c(=O)o2)N)O)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2O)N

InChI 1/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2

InChI_3D 1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2

AuxInfo 1/0/N:2,1,3,6,4,5,8,7,9,10,13,14,11,12/rA:21nCCCCCCCCCNOOOOHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s8;d9;s5s9;s6;s7;s1;s2;s3;s10;s10;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3408,-.5059,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;2.5999,-1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.7745,-.2571,0;4.3394,-1.0059,0;-1.2998,1.2518,0;3.0322,-1.7544,0;

Duplicates ChEBI31107

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31107.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31107.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31107.sdf

Formula	C₉H₇NO₄
MW	193.16
InChIKey	QVNNPTBCHMRANE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	1.3676
PSA	96.69
MR	50.9344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.24064
PM7_Total_Energy_ev	-2566.63368
PM7_Electronic_Energy_ev	-13413.96088
PM7_Dipole_Debye	4.34006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	198.67
PM7_COSMO_Volue_cubic_ang	201.79
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	2.888447271289217
OPENEYE_Name	3-amino-4,7-dihydroxy-chromen-2-one
SMILES	c1cc(cc2c1c(c(c(=O)o2)N)O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2O)N
InChI	1/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2
InChI_3D	1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2
AuxInfo	1/0/N:2,1,3,6,4,5,8,7,9,10,13,14,11,12/rA:21nCCCCCCCCCNOOOOHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s8;d9;s5s9;s6;s7;s1;s2;s3;s10;s10;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.3408,-.5059,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;2.5999,-1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.7745,-.2571,0;4.3394,-1.0059,0;-1.2998,1.2518,0;3.0322,-1.7544,0;
Duplicates	ChEBI31107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31107.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31107.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31107.sdf