CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181185 (96835)

Formula C₁₉H₃₀NO₂

MW 304.45

InChIKey SGNVZIXACLYNAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.8154

PSA 38.02

MR 93.083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.42484

PM7_Total_Energy_ev -3509.44134

PM7_Electronic_Energy_ev -25985.51516

PM7_Dipole_Debye 10.92947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.674

PM7_LUMO_Energy_ev -5.216

PM7_COSMO_Area_square_ang 393.12

PM7_COSMO_Volue_cubic_ang 423.56

PM7_Electron_Affinity_ev 5.216

PM7_Ionization_Energy_ev 11.674

PM7_Energy_Gap_ev 6.458

PM7_Global_Hardness_ev 3.229

PM7_Global_Softness_ev 0.3096934035305048

PM7_Chemical_Potential_ev -8.445

PM7_Electronigativity_ev 8.445

PM7_Back_Donation_Energy_ev -0.80725

PM7_Electrophilicity_ev 11.043360947661816

OPENEYE_Name 8-[1-(6-oxohexyl)pyridin-1-ium-2-yl]octanal

SMILES c1cc[n+](c(c1)CCCCCCCC=O)CCCCCC=O

Canonical_SMILES O=CCCCCCCCc1cccc[n+]1CCCCCC=O

InChI 1/C19H30NO2/c21-17-11-5-2-1-3-7-13-19-14-8-10-16-20(19)15-9-4-6-12-18-22/h8,10,14,16-18H,1-7,9,11-13,15H2/q+1

InChI_3D 1S/C19H30NO2/c21-17-11-5-2-1-3-7-13-19-14-8-10-16-20(19)15-9-4-6-12-18-22/h8,10,14,16-18H,1-7,9,11-13,15H2/q+1

AuxInfo 1/0/N:17,15,14,16,12,13,11,1,18,2,9,10,8,3,19,4,6,7,5,20,21,22/CRV:20+1/rA:52nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s16;s18;d4s5s19;d6;d7;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.8075,5.4822,0;0,8.0104,0;1.735,2.0001,0;6.94,4.9848,0;0,7.0104,0;2.6025,2.4976,0;6.0725,4.4874,0;0,6.0104,0;3.47,2.995,0;5.205,3.9899,0;0,5.0104,0;4.3375,3.4925,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;8.672,4.9797,0;.866,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.809,5.9822,0;-.433,8.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;7.1887,4.551,0;6.6913,5.4185,0;.5,7.0104,0;-.5,7.0104,0;2.3538,2.9313,0;2.8512,2.0638,0;6.3212,4.0536,0;5.8238,4.9211,0;.5,6.0104,0;-.5,6.0104,0;3.2213,3.4288,0;3.7187,2.5613,0;5.4537,3.5562,0;4.9563,4.4237,0;.5,5.0104,0;-.5,5.0104,0;4.0888,3.9262,0;4.5862,3.0587,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI181185

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181185.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181185.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181185.sdf

Formula	C₁₉H₃₀NO₂
MW	304.45
InChIKey	SGNVZIXACLYNAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.8154
PSA	38.02
MR	93.083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.42484
PM7_Total_Energy_ev	-3509.44134
PM7_Electronic_Energy_ev	-25985.51516
PM7_Dipole_Debye	10.92947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.674
PM7_LUMO_Energy_ev	-5.216
PM7_COSMO_Area_square_ang	393.12
PM7_COSMO_Volue_cubic_ang	423.56
PM7_Electron_Affinity_ev	5.216
PM7_Ionization_Energy_ev	11.674
PM7_Energy_Gap_ev	6.458
PM7_Global_Hardness_ev	3.229
PM7_Global_Softness_ev	0.3096934035305048
PM7_Chemical_Potential_ev	-8.445
PM7_Electronigativity_ev	8.445
PM7_Back_Donation_Energy_ev	-0.80725
PM7_Electrophilicity_ev	11.043360947661816
OPENEYE_Name	8-[1-(6-oxohexyl)pyridin-1-ium-2-yl]octanal
SMILES	c1cc[n+](c(c1)CCCCCCCC=O)CCCCCC=O
Canonical_SMILES	O=CCCCCCCCc1cccc[n+]1CCCCCC=O
InChI	1/C19H30NO2/c21-17-11-5-2-1-3-7-13-19-14-8-10-16-20(19)15-9-4-6-12-18-22/h8,10,14,16-18H,1-7,9,11-13,15H2/q+1
InChI_3D	1S/C19H30NO2/c21-17-11-5-2-1-3-7-13-19-14-8-10-16-20(19)15-9-4-6-12-18-22/h8,10,14,16-18H,1-7,9,11-13,15H2/q+1
AuxInfo	1/0/N:17,15,14,16,12,13,11,1,18,2,9,10,8,3,19,4,6,7,5,20,21,22/CRV:20+1/rA:52nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s16;s18;d4s5s19;d6;d7;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.8075,5.4822,0;0,8.0104,0;1.735,2.0001,0;6.94,4.9848,0;0,7.0104,0;2.6025,2.4976,0;6.0725,4.4874,0;0,6.0104,0;3.47,2.995,0;5.205,3.9899,0;0,5.0104,0;4.3375,3.4925,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;8.672,4.9797,0;.866,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.809,5.9822,0;-.433,8.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;7.1887,4.551,0;6.6913,5.4185,0;.5,7.0104,0;-.5,7.0104,0;2.3538,2.9313,0;2.8512,2.0638,0;6.3212,4.0536,0;5.8238,4.9211,0;.5,6.0104,0;-.5,6.0104,0;3.2213,3.4288,0;3.7187,2.5613,0;5.4537,3.5562,0;4.9563,4.4237,0;.5,5.0104,0;-.5,5.0104,0;4.0888,3.9262,0;4.5862,3.0587,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI181185
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181185.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181185.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181185.sdf