CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194712 (107887)

Formula C₇H₈N₂O

MW 136.15

InChIKey QQVXDMFULJVZLA-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.0239

PSA 34.15

MR 40.8557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.27488

PM7_Total_Energy_ev -1634.82476

PM7_Electronic_Energy_ev -8119.15069

PM7_Dipole_Debye 2.57533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev 0.082

PM7_COSMO_Area_square_ang 160.67

PM7_COSMO_Volue_cubic_ang 157.26

PM7_Electron_Affinity_ev -0.082

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.1445

PM7_Electronigativity_ev 4.1445

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.0320454572341182

OPENEYE_Name 3,4-dihydro-2~{H}-pyrido[3,2-b][1,4]oxazine

SMILES c1cc2c(nc1)NCCO2

Canonical_SMILES C1COc2c(N1)nccc2

InChI 1/C7H8N2O/c1-2-6-7(8-3-1)9-4-5-10-6/h1-3H,4-5H2,(H,8,9)/f/h9H

InChI_3D 1S/C7H8N2O/c1-2-6-7(8-3-1)9-4-5-10-6/h1-3H,4-5H2,(H,8,9)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10/F:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d4;;s6;d3s5;s5s6;s4s7;s1;s2;s3;s6;s6;s7;s7;s9;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;3.4761,-.0036,0;3.4774,1.0034,0;.868,-.4978,0;2.6026,-.5032,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.6012,-1.0032,0;

Duplicates ChEBI194712

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194712.sdf

Formula	C₇H₈N₂O
MW	136.15
InChIKey	QQVXDMFULJVZLA-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.0239
PSA	34.15
MR	40.8557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.27488
PM7_Total_Energy_ev	-1634.82476
PM7_Electronic_Energy_ev	-8119.15069
PM7_Dipole_Debye	2.57533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	0.082
PM7_COSMO_Area_square_ang	160.67
PM7_COSMO_Volue_cubic_ang	157.26
PM7_Electron_Affinity_ev	-0.082
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.1445
PM7_Electronigativity_ev	4.1445
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.0320454572341182
OPENEYE_Name	3,4-dihydro-2~{H}-pyrido[3,2-b][1,4]oxazine
SMILES	c1cc2c(nc1)NCCO2
Canonical_SMILES	C1COc2c(N1)nccc2
InChI	1/C7H8N2O/c1-2-6-7(8-3-1)9-4-5-10-6/h1-3H,4-5H2,(H,8,9)/f/h9H
InChI_3D	1S/C7H8N2O/c1-2-6-7(8-3-1)9-4-5-10-6/h1-3H,4-5H2,(H,8,9)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10/F:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d4;;s6;d3s5;s5s6;s4s7;s1;s2;s3;s6;s6;s7;s7;s9;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;3.4761,-.0036,0;3.4774,1.0034,0;.868,-.4978,0;2.6026,-.5032,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;2.6012,-1.0032,0;
Duplicates	ChEBI194712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194712.sdf