CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3341_p0 (1189)

Formula C₁₄H₁₈N₂O

MW 230.31

InChIKey BQLVLWNCTINETI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.3677

PSA 25.24

MR 71.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.83742

PM7_Total_Energy_ev -2627.20141

PM7_Electronic_Energy_ev -19045.66645

PM7_Dipole_Debye 3.61194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 247.62

PM7_COSMO_Volue_cubic_ang 280.04

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 2.2943375990939976

OPENEYE_Name (9~{S},10~{R},14~{S})-7,14-diazatetracyclo[7.6.1.0^{2,7}.0^{10,14}]hexadeca-2,4-dien-6-one

SMILES c1cc(=O)n2c(c1)C3CC(C2)C4CCCN4C3

Canonical_SMILES O=c1cccc2n1C[C@@H]1C[C@@H]2CN2[C@@H]1CCC2

InChI 1/C14H18N2O/c17-14-5-1-3-13-10-7-11(9-16(13)14)12-4-2-6-15(12)8-10/h1,3,5,10-12H,2,4,6-9H2

InChI_3D 1S/C14H18N2O/c17-14-5-1-3-13-10-7-11(9-16(13)14)12-4-2-6-15(12)8-10/h1,3,5,10-12H,2,4,6-9H2/t10-,11+,12-/m1/s1

AuxInfo 1/0/N:1,6,3,7,2,9,8,10,11,12,13,14,4,5,16,15,17/rA:35cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;;s6;;;s4s8s10;s8s11;s7s13;s4s5s11;s9s10s14;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;5.7368,-.1072,0;5.149,.7018,0;2.4659,.3928,0;5.149,-.9162,0;3.332,-1.1072,0;3.0731,1.8587,0;2.4659,-.6072,0;3.332,.8928,0;4.198,.3928,0;1,-1.7321,0;4.198,-.6072,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;6.1084,.2274,0;6.1084,-.4418,0;4.9457,1.1586,0;5.582,.9518,0;1.9735,.306,0;2.2949,.8626,0;5.582,-1.1662,0;4.9457,-1.373,0;3.6533,-1.4902,0;3.0106,-1.4902,0;2.6401,1.6087,0;2.7196,2.2123,0;2.4007,-1.1029,0;3.7286,1.1972,0;3.765,.1428,0;

Duplicates ChEBI3341_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p0.sdf

Formula	C₁₄H₁₈N₂O
MW	230.31
InChIKey	BQLVLWNCTINETI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.3677
PSA	25.24
MR	71.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.83742
PM7_Total_Energy_ev	-2627.20141
PM7_Electronic_Energy_ev	-19045.66645
PM7_Dipole_Debye	3.61194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	247.62
PM7_COSMO_Volue_cubic_ang	280.04
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	2.2943375990939976
OPENEYE_Name	(9~{S},10~{R},14~{S})-7,14-diazatetracyclo[7.6.1.0^{2,7}.0^{10,14}]hexadeca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)C4CCCN4C3
Canonical_SMILES	O=c1cccc2n1C[C@@H]1C[C@@H]2CN2[C@@H]1CCC2
InChI	1/C14H18N2O/c17-14-5-1-3-13-10-7-11(9-16(13)14)12-4-2-6-15(12)8-10/h1,3,5,10-12H,2,4,6-9H2
InChI_3D	1S/C14H18N2O/c17-14-5-1-3-13-10-7-11(9-16(13)14)12-4-2-6-15(12)8-10/h1,3,5,10-12H,2,4,6-9H2/t10-,11+,12-/m1/s1
AuxInfo	1/0/N:1,6,3,7,2,9,8,10,11,12,13,14,4,5,16,15,17/rA:35cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;;s6;;;s4s8s10;s8s11;s7s13;s4s5s11;s9s10s14;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;5.7368,-.1072,0;5.149,.7018,0;2.4659,.3928,0;5.149,-.9162,0;3.332,-1.1072,0;3.0731,1.8587,0;2.4659,-.6072,0;3.332,.8928,0;4.198,.3928,0;1,-1.7321,0;4.198,-.6072,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;6.1084,.2274,0;6.1084,-.4418,0;4.9457,1.1586,0;5.582,.9518,0;1.9735,.306,0;2.2949,.8626,0;5.582,-1.1662,0;4.9457,-1.373,0;3.6533,-1.4902,0;3.0106,-1.4902,0;2.6401,1.6087,0;2.7196,2.2123,0;2.4007,-1.1029,0;3.7286,1.1972,0;3.765,.1428,0;
Duplicates	ChEBI3341_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p0.sdf