CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180374_s0 (96229)

Formula C₈H₇NO₄

MW 181.15

InChIKey HDRDOKTYPONKPM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP 0.1795

PSA 78.79

MR 46.4455

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.9333

PM7_Total_Energy_ev -2444.21214

PM7_Electronic_Energy_ev -12382.45186

PM7_Dipole_Debye 4.87279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 188.63

PM7_COSMO_Volue_cubic_ang 190.71

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.791287162968265

OPENEYE_Name (2~{R})-2,7-dihydroxy-4~{H}-1,4-benzoxazin-3-one

SMILES c1cc(cc2c1NC(=O)C(O2)O)O

Canonical_SMILES O=C1Nc2ccc(cc2O[C@H]1O)O

InChI 1/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)/f/h9H

InChI_3D 1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)/t8-/m1/s1

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,9,12,10,13,11/F:m/rA:20cCCCCCCCCNOOOOHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s4s7;d7;s5s8;s6;s8;s1;s2;s3;s8;s9;s12;s13;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;2.6038,-.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;-.8675,1.5031,0;3.8155,1.9476,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.966,.9214,0;2.6038,-.9989,0;-1.2998,1.2518,0;3.4941,2.3306,0;

Duplicates ChEBI180374_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180374_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180374_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180374_s0.sdf

Formula	C₈H₇NO₄
MW	181.15
InChIKey	HDRDOKTYPONKPM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	0.1795
PSA	78.79
MR	46.4455
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.9333
PM7_Total_Energy_ev	-2444.21214
PM7_Electronic_Energy_ev	-12382.45186
PM7_Dipole_Debye	4.87279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	188.63
PM7_COSMO_Volue_cubic_ang	190.71
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.791287162968265
OPENEYE_Name	(2~{R})-2,7-dihydroxy-4~{H}-1,4-benzoxazin-3-one
SMILES	c1cc(cc2c1NC(=O)C(O2)O)O
Canonical_SMILES	O=C1Nc2ccc(cc2O[C@H]1O)O
InChI	1/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)/f/h9H
InChI_3D	1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)/t8-/m1/s1
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,9,12,10,13,11/F:m/rA:20cCCCCCCCCNOOOOHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s4s7;d7;s5s8;s6;s8;s1;s2;s3;s8;s9;s12;s13;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;2.6038,-.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;-.8675,1.5031,0;3.8155,1.9476,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.966,.9214,0;2.6038,-.9989,0;-1.2998,1.2518,0;3.4941,2.3306,0;
Duplicates	ChEBI180374_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180374_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180374_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180374_s0.sdf