CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6149_p7 (2715)

Formula C₁₈H₂₉N₂O

MW 289.44

InChIKey LEBVLXFERQHONN-SVAMKVKUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.1216

PSA 33.54

MR 94.8024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.01356

PM7_Total_Energy_ev -3264.91611

PM7_Electronic_Energy_ev -26920.27817

PM7_Dipole_Debye 9.99365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.574

PM7_LUMO_Energy_ev -3.677

PM7_COSMO_Area_square_ang 340.36

PM7_COSMO_Volue_cubic_ang 396.44

PM7_Electron_Affinity_ev 3.677

PM7_Ionization_Energy_ev 11.574

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -7.6255

PM7_Electronigativity_ev 7.6255

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 7.363334209193365

OPENEYE_Name (1~{R},2~{S})-1-butyl-~{N}-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide

SMILES c1cc(c(c(c1)C)NC(=O)C2CCCC[NH+]2CCCC)C

Canonical_SMILES CCCC[N@@H+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C

InChI 1/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/fC18H29N2O/h19-20H/q+1

InChI_3D 1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1

AuxInfo 1/1/N:15,13,14,16,17,8,9,1,2,3,10,18,11,4,5,12,6,7,20,19,21/E:(2,3)(9,10)(14,15)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7s10;s4;s5;;s15;s16;s17;s11s12s18;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s19;/rC:5.8941,-.2735,0;5.252,-1.0402,0;5.5567,.6679,0;4.2624,-.8637,0;4.5671,.8444,0;3.9149,.0795,0;1.852,1.3271,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6204,-1.6304,0;4.2297,1.7857,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.1921,.3868,0;2.4963,2.0919,0;6.3863,-.3613,0;5.4228,-1.5101,0;5.8794,1.0498,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;3.2371,-1.3093,0;4.0037,-1.9514,0;3.2994,-2.0137,0;3.759,1.617,0;4.7004,1.9544,0;4.061,2.2564,0;-2.678,5.9652,0;-3.4428,5.321,0;-3.3825,6.0255,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;1.87,.0044,0;.3221,2.3928,0;

Duplicates ChEBI6149_p7;ChEBI31772_m1_p7;ChEBI60790_p7;ChEBI77431_s0_p7;ChEBI77442_m2_p7;ChEBI77453_m3_p7;ChEBI77454_m3_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6149_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6149_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6149_p7.sdf

Formula	C₁₈H₂₉N₂O
MW	289.44
InChIKey	LEBVLXFERQHONN-SVAMKVKUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.1216
PSA	33.54
MR	94.8024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.01356
PM7_Total_Energy_ev	-3264.91611
PM7_Electronic_Energy_ev	-26920.27817
PM7_Dipole_Debye	9.99365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.574
PM7_LUMO_Energy_ev	-3.677
PM7_COSMO_Area_square_ang	340.36
PM7_COSMO_Volue_cubic_ang	396.44
PM7_Electron_Affinity_ev	3.677
PM7_Ionization_Energy_ev	11.574
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-7.6255
PM7_Electronigativity_ev	7.6255
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	7.363334209193365
OPENEYE_Name	(1~{R},2~{S})-1-butyl-~{N}-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide
SMILES	c1cc(c(c(c1)C)NC(=O)C2CCCC[NH+]2CCCC)C
Canonical_SMILES	CCCC[N@@H+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChI	1/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/fC18H29N2O/h19-20H/q+1
InChI_3D	1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1
AuxInfo	1/1/N:15,13,14,16,17,8,9,1,2,3,10,18,11,4,5,12,6,7,20,19,21/E:(2,3)(9,10)(14,15)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s7s10;s4;s5;;s15;s16;s17;s11s12s18;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s19;/rC:5.8941,-.2735,0;5.252,-1.0402,0;5.5567,.6679,0;4.2624,-.8637,0;4.5671,.8444,0;3.9149,.0795,0;1.852,1.3271,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6204,-1.6304,0;4.2297,1.7857,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.1921,.3868,0;2.4963,2.0919,0;6.3863,-.3613,0;5.4228,-1.5101,0;5.8794,1.0498,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;3.2371,-1.3093,0;4.0037,-1.9514,0;3.2994,-2.0137,0;3.759,1.617,0;4.7004,1.9544,0;4.061,2.2564,0;-2.678,5.9652,0;-3.4428,5.321,0;-3.3825,6.0255,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;1.87,.0044,0;.3221,2.3928,0;
Duplicates	ChEBI6149_p7;ChEBI31772_m1_p7;ChEBI60790_p7;ChEBI77431_s0_p7;ChEBI77442_m2_p7;ChEBI77453_m3_p7;ChEBI77454_m3_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6149_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6149_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6149_p7.sdf