CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191960 (105668)

Formula C₁₅H₁₄N₂O₂

MW 254.29

InChIKey JTYHXCRYMXKNCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.6057

PSA 55.56

MR 77.9369

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.82362

PM7_Total_Energy_ev -2993.93355

PM7_Electronic_Energy_ev -20494.42982

PM7_Dipole_Debye 3.53326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 272

PM7_COSMO_Volue_cubic_ang 296.74

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 2.4592606516290725

OPENEYE_Name 8-amino-2,5-dimethyl-benzo[b][1,4]benzoxazepin-6-one

SMILES c1cc2c(cc1C)Oc3ccc(cc3C(=O)N2C)N

Canonical_SMILES Nc1ccc2c(c1)C(=O)N(C)c1c(O2)cc(cc1)C

InChI 1/C15H14N2O2/c1-9-3-5-12-14(7-9)19-13-6-4-10(16)8-11(13)15(18)17(12)2/h3-8H,16H2,1-2H3

InChI_3D 1S/C15H14N2O2/c1-9-3-5-12-14(7-9)19-13-6-4-10(16)8-11(13)15(18)17(12)2/h3-8H,16H2,1-2H3

AuxInfo 1/0/N:14,15,1,3,2,4,6,5,8,10,7,9,11,12,13,17,16,18,19/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d5;s4d7;s6d9;s7;s8;;s9s13s15;s10;d13;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s17;s17;/rC:;.7377,.6898,0;5.451,-.9405,0;4.4941,-1.2472,0;4.9146,.7195,0;1.2003,-1.2778,0;3.962,.4062,0;.2313,-.9837,0;1.6999,.3997,0;5.6612,.0428,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;-.498,-1.6679,0;1.8935,2.0931,0;2.3292,1.193,0;6.6129,.3497,0;3.7665,2.0957,0;2.8446,-1.0154,0;-.4785,.1449,0;.6239,1.1767,0;5.8217,-1.276,0;4.3889,-1.736,0;5.0185,1.2086,0;1.3154,-1.7644,0;-.8401,-1.3033,0;-.1559,-2.0326,0;-.8626,-2.01,0;1.4435,1.8753,0;1.6757,2.5432,0;2.3436,2.3109,0;6.9838,.0143,0;6.718,.8385,0;

Duplicates ChEBI191960

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191960.sdf

Formula	C₁₅H₁₄N₂O₂
MW	254.29
InChIKey	JTYHXCRYMXKNCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.6057
PSA	55.56
MR	77.9369
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.82362
PM7_Total_Energy_ev	-2993.93355
PM7_Electronic_Energy_ev	-20494.42982
PM7_Dipole_Debye	3.53326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	272
PM7_COSMO_Volue_cubic_ang	296.74
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	2.4592606516290725
OPENEYE_Name	8-amino-2,5-dimethyl-benzo[b][1,4]benzoxazepin-6-one
SMILES	c1cc2c(cc1C)Oc3ccc(cc3C(=O)N2C)N
Canonical_SMILES	Nc1ccc2c(c1)C(=O)N(C)c1c(O2)cc(cc1)C
InChI	1/C15H14N2O2/c1-9-3-5-12-14(7-9)19-13-6-4-10(16)8-11(13)15(18)17(12)2/h3-8H,16H2,1-2H3
InChI_3D	1S/C15H14N2O2/c1-9-3-5-12-14(7-9)19-13-6-4-10(16)8-11(13)15(18)17(12)2/h3-8H,16H2,1-2H3
AuxInfo	1/0/N:14,15,1,3,2,4,6,5,8,10,7,9,11,12,13,17,16,18,19/rA:33nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d5;s4d7;s6d9;s7;s8;;s9s13s15;s10;d13;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s17;s17;/rC:;.7377,.6898,0;5.451,-.9405,0;4.4941,-1.2472,0;4.9146,.7195,0;1.2003,-1.2778,0;3.962,.4062,0;.2313,-.9837,0;1.6999,.3997,0;5.6612,.0428,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;-.498,-1.6679,0;1.8935,2.0931,0;2.3292,1.193,0;6.6129,.3497,0;3.7665,2.0957,0;2.8446,-1.0154,0;-.4785,.1449,0;.6239,1.1767,0;5.8217,-1.276,0;4.3889,-1.736,0;5.0185,1.2086,0;1.3154,-1.7644,0;-.8401,-1.3033,0;-.1559,-2.0326,0;-.8626,-2.01,0;1.4435,1.8753,0;1.6757,2.5432,0;2.3436,2.3109,0;6.9838,.0143,0;6.718,.8385,0;
Duplicates	ChEBI191960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191960.sdf