CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1996_p7 (433)

Formula C₁₅H₂₃N₂O

MW 247.36

InChIKey GSQQGCZVTAUICD-LXVYPSTDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 44

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 1.14

logP 2.0869

PSA 24.75

MR 80.0737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.63879

PM7_Total_Energy_ev -2812.01829

PM7_Electronic_Energy_ev -21801.74008

PM7_Dipole_Debye 11.78323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.648

PM7_LUMO_Energy_ev -4.02

PM7_COSMO_Area_square_ang 269.31

PM7_COSMO_Volue_cubic_ang 310.55

PM7_Electron_Affinity_ev 4.02

PM7_Ionization_Energy_ev 11.648

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -7.834

PM7_Electronigativity_ev 7.834

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 8.045563188253801

OPENEYE_Name (9~{S},10~{S},15~{S})-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-2-en-6-one

SMILES C1=C2C3CC(CN2C(=O)CC1)C4CCCC[NH+]4C3

Canonical_SMILES O=C1CCC=C2N1C[C@@H]1C[C@@H]2C[N@H+]2[C@H]1CCCC2

InChI 1/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/p+1/fC15H23N2O/h16H/q+1

InChI_3D 1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/p+1/t11-,12+,13+/m1/s1

AuxInfo 1/1/N:6,7,4,8,1,5,10,9,11,12,13,14,15,2,3,17,16,18/F:m/rA:41cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3s4;;s6;s6;;s7;;;s2s9s11;s9s12;s8s14;s2s3s12;s10s11s15;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:1.5496,-.8954,0;2.0598,-.0019,0;.5179,.8914,0;.5159,-.8934,0;;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;1.8002,-1.3281,0;.6021,-1.3859,0;.046,-1.0641,0;-.3833,-.3211,0;-.3824,.3221,0;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 ChEBI1996_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p7.sdf

Formula	C₁₅H₂₃N₂O
MW	247.36
InChIKey	GSQQGCZVTAUICD-LXVYPSTDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	44
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	1.14
logP	2.0869
PSA	24.75
MR	80.0737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.63879
PM7_Total_Energy_ev	-2812.01829
PM7_Electronic_Energy_ev	-21801.74008
PM7_Dipole_Debye	11.78323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.648
PM7_LUMO_Energy_ev	-4.02
PM7_COSMO_Area_square_ang	269.31
PM7_COSMO_Volue_cubic_ang	310.55
PM7_Electron_Affinity_ev	4.02
PM7_Ionization_Energy_ev	11.648
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-7.834
PM7_Electronigativity_ev	7.834
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	8.045563188253801
OPENEYE_Name	(9~{S},10~{S},15~{S})-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-2-en-6-one
SMILES	C1=C2C3CC(CN2C(=O)CC1)C4CCCC[NH+]4C3
Canonical_SMILES	O=C1CCC=C2N1C[C@@H]1C[C@@H]2C[N@H+]2[C@H]1CCCC2
InChI	1/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/p+1/fC15H23N2O/h16H/q+1
InChI_3D	1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/p+1/t11-,12+,13+/m1/s1
AuxInfo	1/1/N:6,7,4,8,1,5,10,9,11,12,13,14,15,2,3,17,16,18/F:m/rA:41cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3s4;;s6;s6;;s7;;;s2s9s11;s9s12;s8s14;s2s3s12;s10s11s15;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:1.5496,-.8954,0;2.0598,-.0019,0;.5179,.8914,0;.5159,-.8934,0;;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;1.8002,-1.3281,0;.6021,-1.3859,0;.046,-1.0641,0;-.3833,-.3211,0;-.3824,.3221,0;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	ChEBI1996_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1996_p7.sdf