CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182401 (97536)

Formula C₁₀H₇NO₄

MW 205.17

InChIKey VLFRGWNHQKLFPA-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 0.5107

PSA 83.3

MR 53.348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.89372

PM7_Total_Energy_ev -2689.73879

PM7_Electronic_Energy_ev -14663.12676

PM7_Dipole_Debye 4.23727

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 210.79

PM7_COSMO_Volue_cubic_ang 217.77

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 3.507093070389911

OPENEYE_Name 2-methylene-3-oxo-4~{H}-1,4-benzoxazine-5-carboxylic acid

SMILES c1cc(c2c(c1)OC(=C)C(=O)N2)C(=O)O

Canonical_SMILES OC(=O)c1cccc2c1[nH]c(=O)c(=C)o2

InChI 1/C10H7NO4/c1-5-9(12)11-8-6(10(13)14)3-2-4-7(8)15-5/h2-4H,1H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H7NO4/c1-5-9(12)11-8-6(10(13)14)3-2-4-7(8)15-5/h2-4H,1H2,(H,11,12)(H,13,14)

AuxInfo 1/1/N:9,1,2,3,7,4,6,5,8,10,11,12,13,15,14/E:(13,14)/F:9,1,2,3,7,4,6,5,8,10,11,12,15,13,14/rA:22nCCCCCCCCCCNOOOOHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s7;d7;s4;s5s8;d8;d10;s6s7;s10;s1;s2;s3;s9;s9;s11;s15;/rC:0,1.0056,0;;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;3.4748,.0023,0;4.3394,1.5082,0;.8676,-1.4977,0;2.6038,-.4989,0;4.3408,-.4978,0;.0014,-1.9974,0;2.6012,1.5123,0;1.7334,-1.998,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;4.7725,1.2583,0;4.3392,2.0082,0;2.6038,-.9989,0;1.7333,-2.498,0;

Duplicates ChEBI182401

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182401.sdf

Formula	C₁₀H₇NO₄
MW	205.17
InChIKey	VLFRGWNHQKLFPA-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	0.5107
PSA	83.3
MR	53.348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.89372
PM7_Total_Energy_ev	-2689.73879
PM7_Electronic_Energy_ev	-14663.12676
PM7_Dipole_Debye	4.23727
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	210.79
PM7_COSMO_Volue_cubic_ang	217.77
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	3.507093070389911
OPENEYE_Name	2-methylene-3-oxo-4~{H}-1,4-benzoxazine-5-carboxylic acid
SMILES	c1cc(c2c(c1)OC(=C)C(=O)N2)C(=O)O
Canonical_SMILES	OC(=O)c1cccc2c1[nH]c(=O)c(=C)o2
InChI	1/C10H7NO4/c1-5-9(12)11-8-6(10(13)14)3-2-4-7(8)15-5/h2-4H,1H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H7NO4/c1-5-9(12)11-8-6(10(13)14)3-2-4-7(8)15-5/h2-4H,1H2,(H,11,12)(H,13,14)
AuxInfo	1/1/N:9,1,2,3,7,4,6,5,8,10,11,12,13,15,14/E:(13,14)/F:9,1,2,3,7,4,6,5,8,10,11,12,15,13,14/rA:22nCCCCCCCCCCNOOOOHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s7;d7;s4;s5s8;d8;d10;s6s7;s10;s1;s2;s3;s9;s9;s11;s15;/rC:0,1.0056,0;;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;3.4748,.0023,0;4.3394,1.5082,0;.8676,-1.4977,0;2.6038,-.4989,0;4.3408,-.4978,0;.0014,-1.9974,0;2.6012,1.5123,0;1.7334,-1.998,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;4.7725,1.2583,0;4.3392,2.0082,0;2.6038,-.9989,0;1.7333,-2.498,0;
Duplicates	ChEBI182401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182401.sdf