CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194770 (107953)

Formula C₈H₉NO

MW 135.17

InChIKey YRLORWPBJZEGBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.6289

PSA 21.26

MR 43.0607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.99736

PM7_Total_Energy_ev -1585.07202

PM7_Electronic_Energy_ev -8029.05212

PM7_Dipole_Debye 2.80922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.033

PM7_LUMO_Energy_ev 0.372

PM7_COSMO_Area_square_ang 164.11

PM7_COSMO_Volue_cubic_ang 161.48

PM7_Electron_Affinity_ev -0.372

PM7_Ionization_Energy_ev 8.033

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -3.8305

PM7_Electronigativity_ev 3.8305

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 1.7457144854253421

OPENEYE_Name 3,4-dihydro-2~{H}-1,4-benzoxazine

SMILES c1ccc2c(c1)NCCO2

Canonical_SMILES C1CNc2c(O1)cccc2

InChI 1/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2

InChI_3D 1S/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5s7;s6s8;s1;s2;s3;s4;s7;s7;s8;s8;s9;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;2.6038,-.9989,0;

Duplicates ChEBI194770

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194770.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194770.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194770.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	YRLORWPBJZEGBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.6289
PSA	21.26
MR	43.0607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.99736
PM7_Total_Energy_ev	-1585.07202
PM7_Electronic_Energy_ev	-8029.05212
PM7_Dipole_Debye	2.80922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.033
PM7_LUMO_Energy_ev	0.372
PM7_COSMO_Area_square_ang	164.11
PM7_COSMO_Volue_cubic_ang	161.48
PM7_Electron_Affinity_ev	-0.372
PM7_Ionization_Energy_ev	8.033
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-3.8305
PM7_Electronigativity_ev	3.8305
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	1.7457144854253421
OPENEYE_Name	3,4-dihydro-2~{H}-1,4-benzoxazine
SMILES	c1ccc2c(c1)NCCO2
Canonical_SMILES	C1CNc2c(O1)cccc2
InChI	1/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2
InChI_3D	1S/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5s7;s6s8;s1;s2;s3;s4;s7;s7;s8;s8;s9;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;2.6038,-.9989,0;
Duplicates	ChEBI194770
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194770.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194770.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194770.sdf