CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6125_p7 (2701)

Formula C₁₅H₂₂NO₂

MW 248.34

InChIKey ALFGKMXHOUSVAD-IZKREXCENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.4868

PSA 41.74

MR 77.6297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.68027

PM7_Total_Energy_ev -2909.97524

PM7_Electronic_Energy_ev -21521.22855

PM7_Dipole_Debye 12.83535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.965

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 279.12

PM7_COSMO_Volue_cubic_ang 323.53

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 11.965

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -7.8555

PM7_Electronigativity_ev 7.8555

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 7.508076438739506

OPENEYE_Name 1-[4-(3-hydroxyphenyl)-1-methyl-piperidin-1-ium-4-yl]propan-1-one

SMILES c1cc(cc(c1)O)C2(CC[NH+](CC2)C)C(=O)CC

Canonical_SMILES CCC(=O)[C@@]1(CC[N@@H+](CC1)C)c1cccc(c1)O

InChI 1/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3/p+1/fC15H22NO2/h16H/q+1

InChI_3D 1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,15,1,2,3,8,9,10,11,4,5,6,7,12,16,18,17/E:(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s9;s5s7s8s9;;;s7s13;s10s11s14;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;s16;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.0935,-.9963,0;-1.1275,3.3488,0;-2.1086,-1.169,0;0,2.0104,0;-.7807,-2.281,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-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;1.3597,1.4149,0;-3.1799,-1.4888,0;-3.0072,-.5038,0;-3.586,-.9099,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.1949,-1.6615,0;-2.0222,-.6765,0;1.4022,-4.3826,0;.3221,2.3928,0;

Duplicates ChEBI6125_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p7.sdf

Formula	C₁₅H₂₂NO₂
MW	248.34
InChIKey	ALFGKMXHOUSVAD-IZKREXCENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.4868
PSA	41.74
MR	77.6297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.68027
PM7_Total_Energy_ev	-2909.97524
PM7_Electronic_Energy_ev	-21521.22855
PM7_Dipole_Debye	12.83535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.965
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	279.12
PM7_COSMO_Volue_cubic_ang	323.53
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	11.965
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-7.8555
PM7_Electronigativity_ev	7.8555
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	7.508076438739506
OPENEYE_Name	1-[4-(3-hydroxyphenyl)-1-methyl-piperidin-1-ium-4-yl]propan-1-one
SMILES	c1cc(cc(c1)O)C2(CC[NH+](CC2)C)C(=O)CC
Canonical_SMILES	CCC(=O)[C@@]1(CC[N@@H+](CC1)C)c1cccc(c1)O
InChI	1/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3/p+1/fC15H22NO2/h16H/q+1
InChI_3D	1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,15,1,2,3,8,9,10,11,4,5,6,7,12,16,18,17/E:(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s9;s5s7s8s9;;;s7s13;s10s11s14;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;s16;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.0935,-.9963,0;-1.1275,3.3488,0;-2.1086,-1.169,0;0,2.0104,0;-.7807,-2.281,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-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;1.3597,1.4149,0;-3.1799,-1.4888,0;-3.0072,-.5038,0;-3.586,-.9099,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.1949,-1.6615,0;-2.0222,-.6765,0;1.4022,-4.3826,0;.3221,2.3928,0;
Duplicates	ChEBI6125_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p7.sdf