CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107303_p0 (7785)

Formula C₂₀H₂₅NO₂

MW 311.42

InChIKey RWLHDPSXYGPVBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.03

PSA 43.7

MR 96.4476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.5346

PM7_Total_Energy_ev -3570.52881

PM7_Electronic_Energy_ev -28790.50598

PM7_Dipole_Debye 2.9266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 339.26

PM7_COSMO_Volue_cubic_ang 402.17

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 2.222229488831615

OPENEYE_Name 1-[(1~{S},2~{S})-2-hydroxy-1-methyl-2-phenyl-ethyl]-4-phenyl-piperidin-4-ol

SMILES c1ccc(cc1)C2(CCN(CC2)C(C)C(c3ccccc3)O)O

Canonical_SMILES O[C@H]([C@@H](N1CC[C@](CC1)(O)c1ccccc1)C)c1ccccc1

InChI 1/C20H25NO2/c1-16(19(22)17-8-4-2-5-9-17)21-14-12-20(23,13-15-21)18-10-6-3-7-11-18/h2-11,16,19,22-23H,12-15H2,1H3

InChI_3D 1S/C20H25NO2/c1-16(19(22)17-8-4-2-5-9-17)21-14-12-20(23,13-15-21)18-10-6-3-7-11-18/h2-11,16,19,22-23H,12-15H2,1H3/t16-,19+/m0/s1

AuxInfo 1/0/N:18,2,1,5,6,3,4,9,10,7,8,13,14,15,16,20,12,11,19,17,21,23,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:48cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11s13s14;;s12;s18s19;s15s16s20;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;/rC:2.4144,-2.883,0;4.0104,3.7604,0;1.4298,-3.0585,0;2.76,-1.9446,0;3.5129,4.6279,0;3.5129,2.8929,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.5077,4.6279,0;2.5077,2.8929,0;1.1236,-1.3417,0;2,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;-1.1236,-1.3417,0;1,4.7604,0;2.7354,-3.2663,0;4.5104,3.7604,0;1.2591,-3.5285,0;3.2526,-1.8589,0;3.7635,5.0605,0;3.7635,2.4603,0;.2922,-2.3757,0;2.2875,-.7048,0;2.259,5.0616,0;2.259,2.4592,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,3.2604,0;0,4.2604,0;-1.6161,-1.2553,0;.567,5.0104,0;

Duplicates CHEMBL107303_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p0.sdf

Formula	C₂₀H₂₅NO₂
MW	311.42
InChIKey	RWLHDPSXYGPVBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.03
PSA	43.7
MR	96.4476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.5346
PM7_Total_Energy_ev	-3570.52881
PM7_Electronic_Energy_ev	-28790.50598
PM7_Dipole_Debye	2.9266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	339.26
PM7_COSMO_Volue_cubic_ang	402.17
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	2.222229488831615
OPENEYE_Name	1-[(1~{S},2~{S})-2-hydroxy-1-methyl-2-phenyl-ethyl]-4-phenyl-piperidin-4-ol
SMILES	c1ccc(cc1)C2(CCN(CC2)C(C)C(c3ccccc3)O)O
Canonical_SMILES	O[C@H]([C@@H](N1CC[C@](CC1)(O)c1ccccc1)C)c1ccccc1
InChI	1/C20H25NO2/c1-16(19(22)17-8-4-2-5-9-17)21-14-12-20(23,13-15-21)18-10-6-3-7-11-18/h2-11,16,19,22-23H,12-15H2,1H3
InChI_3D	1S/C20H25NO2/c1-16(19(22)17-8-4-2-5-9-17)21-14-12-20(23,13-15-21)18-10-6-3-7-11-18/h2-11,16,19,22-23H,12-15H2,1H3/t16-,19+/m0/s1
AuxInfo	1/0/N:18,2,1,5,6,3,4,9,10,7,8,13,14,15,16,20,12,11,19,17,21,23,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:48cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11s13s14;;s12;s18s19;s15s16s20;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;/rC:2.4144,-2.883,0;4.0104,3.7604,0;1.4298,-3.0585,0;2.76,-1.9446,0;3.5129,4.6279,0;3.5129,2.8929,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.5077,4.6279,0;2.5077,2.8929,0;1.1236,-1.3417,0;2,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;-1.1236,-1.3417,0;1,4.7604,0;2.7354,-3.2663,0;4.5104,3.7604,0;1.2591,-3.5285,0;3.2526,-1.8589,0;3.7635,5.0605,0;3.7635,2.4603,0;.2922,-2.3757,0;2.2875,-.7048,0;2.259,5.0616,0;2.259,2.4592,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,3.2604,0;0,4.2604,0;-1.6161,-1.2553,0;.567,5.0104,0;
Duplicates	CHEMBL107303_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p0.sdf