CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190657_t0 (104589)

Formula C₁₅H₁₂N₂O₄

MW 284.27

InChIKey RWOCZANMDBCTGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 3

PSA 79.2

MR 79.8905

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.82921

PM7_Total_Energy_ev -3554.40362

PM7_Electronic_Energy_ev -24092.32882

PM7_Dipole_Debye 2.92306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 280.04

PM7_COSMO_Volue_cubic_ang 317.96

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -5.4245

PM7_Electronigativity_ev 5.4245

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 3.716710906909183

OPENEYE_Name 4-benzyl-6-nitro-1,4-benzoxazin-3-one

SMILES c1ccc(cc1)CN2c3cc(ccc3OCC2=O)[N+](=O)[O-]

Canonical_SMILES O=C1COc2c(N1Cc1ccccc1)cc(cc2)[N](=O)O

InChI 1/C15H12N2O4/c18-15-10-21-14-7-6-12(17(19)20)8-13(14)16(15)9-11-4-2-1-3-5-11/h1-8H,9-10H2

InChI_3D 1S/C15H13N2O4/c18-15-10-21-14-7-6-12(17(19)20)8-13(14)16(15)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,14,9,11,10,12,13,16,17,19,18,20,21/E:(2,3)(4,5)(19,20)/CRV:17.5/rA:33nCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;s13;s9;s10s13s15;s11;s17;d13;d17;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;1.7361,-3.0065,0;3.4711,-3.0067,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6036,-2.4989,0;1.7371,0,0;;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;2.6038,-.4989,0;-.8653,-.5013,0;-.8638,-1.5013,0;4.3408,-.4978,0;-1.732,-.0025,0;2.6012,1.5123,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;1.3024,-2.7578,0;3.9049,-2.758,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;3.6445,1.4777,0;3.966,.9214,0;2.1037,-1.4989,0;3.1037,-1.4989,0;

Duplicates ChEBI190657_t0;ChEBI190657_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190657_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190657_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190657_t0.sdf

Formula	C₁₅H₁₂N₂O₄
MW	284.27
InChIKey	RWOCZANMDBCTGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	3
PSA	79.2
MR	79.8905
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.82921
PM7_Total_Energy_ev	-3554.40362
PM7_Electronic_Energy_ev	-24092.32882
PM7_Dipole_Debye	2.92306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	280.04
PM7_COSMO_Volue_cubic_ang	317.96
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-5.4245
PM7_Electronigativity_ev	5.4245
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	3.716710906909183
OPENEYE_Name	4-benzyl-6-nitro-1,4-benzoxazin-3-one
SMILES	c1ccc(cc1)CN2c3cc(ccc3OCC2=O)[N+](=O)[O-]
Canonical_SMILES	O=C1COc2c(N1Cc1ccccc1)cc(cc2)[N](=O)O
InChI	1/C15H12N2O4/c18-15-10-21-14-7-6-12(17(19)20)8-13(14)16(15)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChI_3D	1S/C15H13N2O4/c18-15-10-21-14-7-6-12(17(19)20)8-13(14)16(15)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,14,9,11,10,12,13,16,17,19,18,20,21/E:(2,3)(4,5)(19,20)/CRV:17.5/rA:33nCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;s13;s9;s10s13s15;s11;s17;d13;d17;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;1.7361,-3.0065,0;3.4711,-3.0067,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6036,-2.4989,0;1.7371,0,0;;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;2.6038,-.4989,0;-.8653,-.5013,0;-.8638,-1.5013,0;4.3408,-.4978,0;-1.732,-.0025,0;2.6012,1.5123,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;1.3024,-2.7578,0;3.9049,-2.758,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;3.6445,1.4777,0;3.966,.9214,0;2.1037,-1.4989,0;3.1037,-1.4989,0;
Duplicates	ChEBI190657_t0;ChEBI190657_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190657_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190657_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190657_t0.sdf