CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104318_s0_p0 (4476)

Formula C₁₅H₂₃NO

MW 233.35

InChIKey GIVOWRNJEIBODH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.2598

PSA 23.47

MR 75.7228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.27123

PM7_Total_Energy_ev -2634.46637

PM7_Electronic_Energy_ev -18700.71538

PM7_Dipole_Debye 2.37083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev 0.259

PM7_COSMO_Area_square_ang 286.19

PM7_COSMO_Volue_cubic_ang 320.08

PM7_Electron_Affinity_ev -0.259

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.934

PM7_Global_Hardness_ev 4.467

PM7_Global_Softness_ev 0.2238638907544213

PM7_Chemical_Potential_ev -4.208

PM7_Electronigativity_ev 4.208

PM7_Back_Donation_Energy_ev -1.11675

PM7_Electrophilicity_ev 1.9820085068278486

OPENEYE_Name (2~{R})-2-(4-benzyl-1-piperidyl)propan-1-ol

SMILES c1ccc(cc1)CC2CCN(CC2)C(C)CO

Canonical_SMILES OC[C@H](N1CC[C@H](CC1)Cc1ccccc1)C

InChI 1/C15H23NO/c1-13(12-17)16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3

InChI_3D 1S/C15H23NO/c1-13(12-17)16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:12,1,2,3,4,5,7,8,9,10,13,14,15,6,11,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7s8;;s6s11;;s12s14;s9s10s15;s14;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1.1236,-1.3417,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;2,3.7604,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-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;-.321,-.3833,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;1,3.2604,0;1,4.2604,0;0,4.2604,0;2.25,3.3274,0;

Duplicates CHEMBL104318_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p0.sdf

Formula	C₁₅H₂₃NO
MW	233.35
InChIKey	GIVOWRNJEIBODH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.2598
PSA	23.47
MR	75.7228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.27123
PM7_Total_Energy_ev	-2634.46637
PM7_Electronic_Energy_ev	-18700.71538
PM7_Dipole_Debye	2.37083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	0.259
PM7_COSMO_Area_square_ang	286.19
PM7_COSMO_Volue_cubic_ang	320.08
PM7_Electron_Affinity_ev	-0.259
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.934
PM7_Global_Hardness_ev	4.467
PM7_Global_Softness_ev	0.2238638907544213
PM7_Chemical_Potential_ev	-4.208
PM7_Electronigativity_ev	4.208
PM7_Back_Donation_Energy_ev	-1.11675
PM7_Electrophilicity_ev	1.9820085068278486
OPENEYE_Name	(2~{R})-2-(4-benzyl-1-piperidyl)propan-1-ol
SMILES	c1ccc(cc1)CC2CCN(CC2)C(C)CO
Canonical_SMILES	OC[C@H](N1CC[C@H](CC1)Cc1ccccc1)C
InChI	1/C15H23NO/c1-13(12-17)16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3
InChI_3D	1S/C15H23NO/c1-13(12-17)16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:12,1,2,3,4,5,7,8,9,10,13,14,15,6,11,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:40cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7s8;;s6s11;;s12s14;s9s10s15;s14;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1.1236,-1.3417,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;2,3.7604,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-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;-.321,-.3833,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;1,3.2604,0;1,4.2604,0;0,4.2604,0;2.25,3.3274,0;
Duplicates	CHEMBL104318_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p0.sdf