CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2699_p7 (772)

Formula C₁₅H₂₁N₂O

MW 245.34

InChIKey FQEQMASDZFXSJI-NYLADRBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 42

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 1.41

logP 1.972

PSA 26.44

MR 76.8177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.42097

PM7_Total_Energy_ev -2784.46412

PM7_Electronic_Energy_ev -21139.06377

PM7_Dipole_Debye 12.99463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.818

PM7_LUMO_Energy_ev -4.164

PM7_COSMO_Area_square_ang 265.15

PM7_COSMO_Volue_cubic_ang 304.79

PM7_Electron_Affinity_ev 4.164

PM7_Ionization_Energy_ev 11.818

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -7.991

PM7_Electronigativity_ev 7.991

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 8.342837862555527

OPENEYE_Name (9~{R},10~{R},15~{R})-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2,4-dien-6-one

SMILES c1cc(=O)n2c(c1)C3CC(C2)C4CCCC[NH+]4C3

Canonical_SMILES O=c1cccc2n1C[C@H]1C[C@H]2C[N@@H+]2[C@@H]1CCCC2

InChI 1/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/fC15H21N2O/h16H/q+1

InChI_3D 1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12+,13+/m0/s1

AuxInfo 1/1/N:6,7,1,8,3,2,10,9,11,12,13,14,15,4,5,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s6;;s7;;;s4s9s11;s9s12;s8s14;s4s5s12;s10s11s15;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:.5159,-.8934,0;;1.5496,-.8954,0;2.0598,-.0019,0;.5179,.8914,0;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;4.0852,-.0094,0;2.0494,1.7695,0;3.0853,.0033,0;3.0749,1.7695,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;.2655,-1.3262,0;-.5,.0007,0;1.8002,-1.3281,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;1.5794,1.9402,0;2.136,2.2619,0;3.0834,-.4967,0;3.0782,2.2695,0;4.5856,1.7613,0;4.8524,1.3059,0;

Duplicates ChEBI2699_p7;ChEBI9524_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2699_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2699_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2699_p7.sdf

Formula	C₁₅H₂₁N₂O
MW	245.34
InChIKey	FQEQMASDZFXSJI-NYLADRBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	42
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	1.41
logP	1.972
PSA	26.44
MR	76.8177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.42097
PM7_Total_Energy_ev	-2784.46412
PM7_Electronic_Energy_ev	-21139.06377
PM7_Dipole_Debye	12.99463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.818
PM7_LUMO_Energy_ev	-4.164
PM7_COSMO_Area_square_ang	265.15
PM7_COSMO_Volue_cubic_ang	304.79
PM7_Electron_Affinity_ev	4.164
PM7_Ionization_Energy_ev	11.818
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-7.991
PM7_Electronigativity_ev	7.991
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	8.342837862555527
OPENEYE_Name	(9~{R},10~{R},15~{R})-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)C4CCCC[NH+]4C3
Canonical_SMILES	O=c1cccc2n1C[C@H]1C[C@H]2C[N@@H+]2[C@@H]1CCCC2
InChI	1/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/fC15H21N2O/h16H/q+1
InChI_3D	1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12+,13+/m0/s1
AuxInfo	1/1/N:6,7,1,8,3,2,10,9,11,12,13,14,15,4,5,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s6;;s7;;;s4s9s11;s9s12;s8s14;s4s5s12;s10s11s15;d5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:.5159,-.8934,0;;1.5496,-.8954,0;2.0598,-.0019,0;.5179,.8914,0;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;4.0852,-.0094,0;2.0494,1.7695,0;3.0853,.0033,0;3.0749,1.7695,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;.2655,-1.3262,0;-.5,.0007,0;1.8002,-1.3281,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;1.5794,1.9402,0;2.136,2.2619,0;3.0834,-.4967,0;3.0782,2.2695,0;4.5856,1.7613,0;4.8524,1.3059,0;
Duplicates	ChEBI2699_p7;ChEBI9524_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2699_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2699_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2699_p7.sdf