CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3341_p7 (1190)

Formula C₁₄H₁₉N₂O

MW 231.32

InChIKey BQLVLWNCTINETI-KCQWHRIQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

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 0.91

logP 1.5819

PSA 26.44

MR 72.0107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.0022

PM7_Total_Energy_ev -2634.35595

PM7_Electronic_Energy_ev -19394.13515

PM7_Dipole_Debye 13.85546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.854

PM7_LUMO_Energy_ev -4.237

PM7_COSMO_Area_square_ang 249.61

PM7_COSMO_Volue_cubic_ang 284.82

PM7_Electron_Affinity_ev 4.237

PM7_Ionization_Energy_ev 11.854

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -8.0455

PM7_Electronigativity_ev 8.0455

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 8.498105586188789

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

SMILES c1cc(=O)n2c(c1)C3CC(C2)C4CCC[NH+]4C3

Canonical_SMILES O=c1cccc2n1C[C@@H]1C[C@@H]2C[N@H+]2[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/p+1/fC14H19N2O/h15H/q+1

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/p+1/t10-,11+,12-/m1/s1

AuxInfo 1/1/N:1,6,3,7,2,9,8,10,11,12,13,14,4,5,16,15,17/F:m/rA:36cCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s16;/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;4.6025,-.3133,0;

Duplicates ChEBI3341_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p7.sdf

Formula	C₁₄H₁₉N₂O
MW	231.32
InChIKey	BQLVLWNCTINETI-KCQWHRIQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
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	0.91
logP	1.5819
PSA	26.44
MR	72.0107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.0022
PM7_Total_Energy_ev	-2634.35595
PM7_Electronic_Energy_ev	-19394.13515
PM7_Dipole_Debye	13.85546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.854
PM7_LUMO_Energy_ev	-4.237
PM7_COSMO_Area_square_ang	249.61
PM7_COSMO_Volue_cubic_ang	284.82
PM7_Electron_Affinity_ev	4.237
PM7_Ionization_Energy_ev	11.854
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-8.0455
PM7_Electronigativity_ev	8.0455
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	8.498105586188789
OPENEYE_Name	(9~{S},10~{R},14~{S})-7-aza-14-azoniatetracyclo[7.6.1.0^{2,7}.0^{10,14}]hexadeca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)C4CCC[NH+]4C3
Canonical_SMILES	O=c1cccc2n1C[C@@H]1C[C@@H]2C[N@H+]2[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/p+1/fC14H19N2O/h15H/q+1
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/p+1/t10-,11+,12-/m1/s1
AuxInfo	1/1/N:1,6,3,7,2,9,8,10,11,12,13,14,4,5,16,15,17/F:m/rA:36cCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s16;/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;4.6025,-.3133,0;
Duplicates	ChEBI3341_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3341_p7.sdf