CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194890 (108078)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey MBNHXEGWTJIPMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.45188

PSA 36.26

MR 52.677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.77804

PM7_Total_Energy_ev -2029.78997

PM7_Electronic_Energy_ev -11342.62768

PM7_Dipole_Debye 8.3847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 205.77

PM7_COSMO_Volue_cubic_ang 209.96

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.3295

PM7_Electronigativity_ev 4.3295

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.3706298532945493

OPENEYE_Name (4~{S})-4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)OCCN2C

Canonical_SMILES N#Cc1ccc2c(c1)OCCN2C

InChI 1/C10H10N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5H2,1H3

InChI_3D 1S/C10H10N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5H2,1H3

AuxInfo 1/0/N:10,2,3,8,9,4,1,5,6,7,11,12,13/rA:23cCCCCCCCCCCNNOHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s8;;t1;s6s8s10;s7s9;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,1.5031,0;;.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;-1.735,2.0005,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4326,-.2506,0;.8677,-.9977,0;.8679,2.0135,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;2.1037,-1.4989,0;3.1037,-1.4989,0;2.6037,-1.9989,0;

Duplicates ChEBI194890

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194890.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	MBNHXEGWTJIPMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.45188
PSA	36.26
MR	52.677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.77804
PM7_Total_Energy_ev	-2029.78997
PM7_Electronic_Energy_ev	-11342.62768
PM7_Dipole_Debye	8.3847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	205.77
PM7_COSMO_Volue_cubic_ang	209.96
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.3295
PM7_Electronigativity_ev	4.3295
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.3706298532945493
OPENEYE_Name	(4~{S})-4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)OCCN2C
Canonical_SMILES	N#Cc1ccc2c(c1)OCCN2C
InChI	1/C10H10N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5H2,1H3
InChI_3D	1S/C10H10N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5H2,1H3
AuxInfo	1/0/N:10,2,3,8,9,4,1,5,6,7,11,12,13/rA:23cCCCCCCCCCCNNOHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s8;;t1;s6s8s10;s7s9;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,1.5031,0;;.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;-1.735,2.0005,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4326,-.2506,0;.8677,-.9977,0;.8679,2.0135,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;2.1037,-1.4989,0;3.1037,-1.4989,0;2.6037,-1.9989,0;
Duplicates	ChEBI194890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194890.sdf