CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106969_s0_p0 (7402)

Formula C₂₀H₂₅NO

MW 295.42

InChIKey SWJSKHQZLJYDSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

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 3.81

logP 3.6126

PSA 23.47

MR 95.4028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.35287

PM7_Total_Energy_ev -3275.3003

PM7_Electronic_Energy_ev -25222.38858

PM7_Dipole_Debye 3.37143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 346.63

PM7_COSMO_Volue_cubic_ang 393.3

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 9.32

PM7_Global_Hardness_ev 4.66

PM7_Global_Softness_ev 0.2145922746781116

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.165

PM7_Electrophilicity_ev 2.1371640557939915

OPENEYE_Name (1~{R})-2-(4-benzyl-1-piperidyl)-1-phenyl-ethanol

SMILES c1ccc(cc1)CC2CCN(CC2)CC(c3ccccc3)O

Canonical_SMILES O[C@H](c1ccccc1)CN1CC[C@H](CC1)Cc1ccccc1

InChI 1/C20H25NO/c22-20(19-9-5-2-6-10-19)16-21-13-11-18(12-14-21)15-17-7-3-1-4-8-17/h1-10,18,20,22H,11-16H2

InChI_3D 1S/C20H25NO/c22-20(19-9-5-2-6-10-19)16-21-13-11-18(12-14-21)15-17-7-3-1-4-8-17/h1-10,18,20,22H,11-16H2/t20-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,18,19,11,17,12,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:47cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;s11s17;;s12s19;s15s16s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;/rC:3.0564,-3.6496,0;0,7.0208,0;2.0719,-3.8252,0;3.4021,-2.7112,0;.8675,6.5233,0;-.8675,6.5233,0;1.4265,-3.0545,0;2.7567,-1.9406,0;.8675,5.5181,0;-.8675,5.5181,0;1.7656,-2.1083,0;0,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;1,4.0104,0;3.3774,-4.033,0;0,7.5208,0;1.9011,-4.2951,0;3.8947,-2.6256,0;1.3001,6.7739,0;-1.3002,6.7739,0;.9343,-3.1423,0;2.9295,-1.4714,0;1.3012,5.2694,0;-1.3012,5.2694,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;

Duplicates CHEMBL106969_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p0.sdf

Formula	C₂₀H₂₅NO
MW	295.42
InChIKey	SWJSKHQZLJYDSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
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	3.81
logP	3.6126
PSA	23.47
MR	95.4028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.35287
PM7_Total_Energy_ev	-3275.3003
PM7_Electronic_Energy_ev	-25222.38858
PM7_Dipole_Debye	3.37143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	346.63
PM7_COSMO_Volue_cubic_ang	393.3
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	9.32
PM7_Global_Hardness_ev	4.66
PM7_Global_Softness_ev	0.2145922746781116
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.165
PM7_Electrophilicity_ev	2.1371640557939915
OPENEYE_Name	(1~{R})-2-(4-benzyl-1-piperidyl)-1-phenyl-ethanol
SMILES	c1ccc(cc1)CC2CCN(CC2)CC(c3ccccc3)O
Canonical_SMILES	O[C@H](c1ccccc1)CN1CC[C@H](CC1)Cc1ccccc1
InChI	1/C20H25NO/c22-20(19-9-5-2-6-10-19)16-21-13-11-18(12-14-21)15-17-7-3-1-4-8-17/h1-10,18,20,22H,11-16H2
InChI_3D	1S/C20H25NO/c22-20(19-9-5-2-6-10-19)16-21-13-11-18(12-14-21)15-17-7-3-1-4-8-17/h1-10,18,20,22H,11-16H2/t20-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,18,19,11,17,12,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:47cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;s11s17;;s12s19;s15s16s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;/rC:3.0564,-3.6496,0;0,7.0208,0;2.0719,-3.8252,0;3.4021,-2.7112,0;.8675,6.5233,0;-.8675,6.5233,0;1.4265,-3.0545,0;2.7567,-1.9406,0;.8675,5.5181,0;-.8675,5.5181,0;1.7656,-2.1083,0;0,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;1,4.0104,0;3.3774,-4.033,0;0,7.5208,0;1.9011,-4.2951,0;3.8947,-2.6256,0;1.3001,6.7739,0;-1.3002,6.7739,0;.9343,-3.1423,0;2.9295,-1.4714,0;1.3012,5.2694,0;-1.3012,5.2694,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;
Duplicates	CHEMBL106969_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p0.sdf