CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6125_p0 (2700)

Formula C₁₅H₂₁NO₂

MW 247.34

InChIKey ALFGKMXHOUSVAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.2726

PSA 40.54

MR 76.667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.12958

PM7_Total_Energy_ev -2902.71494

PM7_Electronic_Energy_ev -21162.27245

PM7_Dipole_Debye 2.37588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 275.08

PM7_COSMO_Volue_cubic_ang 318.64

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -4.4235

PM7_Electronigativity_ev 4.4235

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 2.2686785217391305

OPENEYE_Name 1-[4-(3-hydroxyphenyl)-1-methyl-4-piperidyl]propan-1-one

SMILES c1cc(cc(c1)O)C2(CCN(CC2)C)C(=O)CC

Canonical_SMILES CCC(=O)C1(CCN(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

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

AuxInfo 1/0/N:13,14,15,1,2,3,8,9,10,11,4,5,6,7,12,16,18,17/E:(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.1949,-1.6615,0;-2.0222,-.6765,0;1.4022,-4.3826,0;

Duplicates ChEBI6125_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p0.sdf

Formula	C₁₅H₂₁NO₂
MW	247.34
InChIKey	ALFGKMXHOUSVAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.2726
PSA	40.54
MR	76.667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.12958
PM7_Total_Energy_ev	-2902.71494
PM7_Electronic_Energy_ev	-21162.27245
PM7_Dipole_Debye	2.37588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	275.08
PM7_COSMO_Volue_cubic_ang	318.64
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-4.4235
PM7_Electronigativity_ev	4.4235
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	2.2686785217391305
OPENEYE_Name	1-[4-(3-hydroxyphenyl)-1-methyl-4-piperidyl]propan-1-one
SMILES	c1cc(cc(c1)O)C2(CCN(CC2)C)C(=O)CC
Canonical_SMILES	CCC(=O)C1(CCN(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
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
AuxInfo	1/0/N:13,14,15,1,2,3,8,9,10,11,4,5,6,7,12,16,18,17/E:(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-2.1949,-1.6615,0;-2.0222,-.6765,0;1.4022,-4.3826,0;
Duplicates	ChEBI6125_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6125_p0.sdf