CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31105 (9118)

Formula C₉H₆ClNO₄

MW 227.6

InChIKey IUKNBHUPGHNINH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

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 -0.21

logP 2.021

PSA 96.69

MR 55.9444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.83971

PM7_Total_Energy_ev -2819.88012

PM7_Electronic_Energy_ev -15122.6963

PM7_Dipole_Debye 5.61799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 215.81

PM7_COSMO_Volue_cubic_ang 223.76

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -4.8545

PM7_Electronigativity_ev 4.8545

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.1417371350486603

OPENEYE_Name 3-amino-8-chloro-4,7-dihydroxy-chromen-2-one

SMILES c1cc(c(c2c1c(c(c(=O)o2)N)O)Cl)O

Canonical_SMILES Oc1ccc2c(c1Cl)oc(=O)c(c2O)N

InChI 1/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2

InChI_3D 1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2

AuxInfo 1/0/N:1,2,3,5,6,8,7,4,9,15,10,13,14,11,12/rA:21nCCCCCCCCCNOOOOClHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;s8;d9;s4s9;s5;s7;s6;s1;s2;s10;s10;s13;s14;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;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;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;4.7745,-.2571,0;4.3394,-1.0059,0;-1.2998,1.2518,0;3.0322,-1.7544,0;

Duplicates ChEBI31105

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31105.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31105.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31105.sdf

Formula	C₉H₆ClNO₄
MW	227.6
InChIKey	IUKNBHUPGHNINH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
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	-0.21
logP	2.021
PSA	96.69
MR	55.9444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.83971
PM7_Total_Energy_ev	-2819.88012
PM7_Electronic_Energy_ev	-15122.6963
PM7_Dipole_Debye	5.61799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	215.81
PM7_COSMO_Volue_cubic_ang	223.76
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-4.8545
PM7_Electronigativity_ev	4.8545
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.1417371350486603
OPENEYE_Name	3-amino-8-chloro-4,7-dihydroxy-chromen-2-one
SMILES	c1cc(c(c2c1c(c(c(=O)o2)N)O)Cl)O
Canonical_SMILES	Oc1ccc2c(c1Cl)oc(=O)c(c2O)N
InChI	1/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2
InChI_3D	1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2
AuxInfo	1/0/N:1,2,3,5,6,8,7,4,9,15,10,13,14,11,12/rA:21nCCCCCCCCCNOOOOClHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;d7;s8;s8;d9;s4s9;s5;s7;s6;s1;s2;s10;s10;s13;s14;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;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;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;4.7745,-.2571,0;4.3394,-1.0059,0;-1.2998,1.2518,0;3.0322,-1.7544,0;
Duplicates	ChEBI31105
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31105.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31105.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31105.sdf