CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102242_p0 (2395)

Formula C₂₁H₂₇NO

MW 309.45

InChIKey XSFBBGJZQQTFHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

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 4.35

logP 4.0011

PSA 23.47

MR 100.21

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.40824

PM7_Total_Energy_ev -3425.13318

PM7_Electronic_Energy_ev -28106.40914

PM7_Dipole_Debye 2.71111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev 0.252

PM7_COSMO_Area_square_ang 354.26

PM7_COSMO_Volue_cubic_ang 421.18

PM7_Electron_Affinity_ev -0.252

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 8.845

PM7_Global_Hardness_ev 4.4225

PM7_Global_Softness_ev 0.22611644997173544

PM7_Chemical_Potential_ev -4.1705

PM7_Electronigativity_ev 4.1705

PM7_Back_Donation_Energy_ev -1.105625

PM7_Electrophilicity_ev 1.9664296495195026

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

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

Canonical_SMILES O[C@@H]([C@@H](N1CC[C@H](CC1)Cc1ccccc1)C)c1ccccc1

InChI 1/C21H27NO/c1-17(21(23)20-10-6-3-7-11-20)22-14-12-19(13-15-22)16-18-8-4-2-5-9-18/h2-11,17,19,21,23H,12-16H2,1H3

InChI_3D 1S/C21H27NO/c1-17(21(23)20-10-6-3-7-11-20)22-14-12-19(13-15-22)16-18-8-4-2-5-9-18/h2-11,17,19,21,23H,12-16H2,1H3/t17-,21-/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,21,11,17,12,20,22,23/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;;s11s17;s12;s18s20;s15s16s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s23;/rC:3.0564,-3.6496,0;4.0104,3.7604,0;2.0719,-3.8252,0;3.4021,-2.7112,0;3.5129,4.6279,0;3.5129,2.8929,0;1.4265,-3.0545,0;2.7567,-1.9406,0;2.5077,4.6279,0;2.5077,2.8929,0;1.7656,-2.1083,0;2,3.7604,0;-.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;1,4.7604,0;3.3774,-4.033,0;4.5104,3.7604,0;1.9011,-4.2951,0;3.8947,-2.6256,0;3.7635,5.0605,0;3.7635,2.4603,0;.9343,-3.1423,0;2.9295,-1.4714,0;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;-.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;0,4.2604,0;.567,5.0104,0;

Duplicates CHEMBL102242_p0;CHEMBL321349_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p0.sdf

Formula	C₂₁H₂₇NO
MW	309.45
InChIKey	XSFBBGJZQQTFHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
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	4.35
logP	4.0011
PSA	23.47
MR	100.21
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.40824
PM7_Total_Energy_ev	-3425.13318
PM7_Electronic_Energy_ev	-28106.40914
PM7_Dipole_Debye	2.71111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	0.252
PM7_COSMO_Area_square_ang	354.26
PM7_COSMO_Volue_cubic_ang	421.18
PM7_Electron_Affinity_ev	-0.252
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	8.845
PM7_Global_Hardness_ev	4.4225
PM7_Global_Softness_ev	0.22611644997173544
PM7_Chemical_Potential_ev	-4.1705
PM7_Electronigativity_ev	4.1705
PM7_Back_Donation_Energy_ev	-1.105625
PM7_Electrophilicity_ev	1.9664296495195026
OPENEYE_Name	(1~{R},2~{S})-2-(4-benzyl-1-piperidyl)-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)CC2CCN(CC2)C(C)C(c3ccccc3)O
Canonical_SMILES	O[C@@H]([C@@H](N1CC[C@H](CC1)Cc1ccccc1)C)c1ccccc1
InChI	1/C21H27NO/c1-17(21(23)20-10-6-3-7-11-20)22-14-12-19(13-15-22)16-18-8-4-2-5-9-18/h2-11,17,19,21,23H,12-16H2,1H3
InChI_3D	1S/C21H27NO/c1-17(21(23)20-10-6-3-7-11-20)22-14-12-19(13-15-22)16-18-8-4-2-5-9-18/h2-11,17,19,21,23H,12-16H2,1H3/t17-,21-/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,21,11,17,12,20,22,23/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;;s11s17;s12;s18s20;s15s16s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s23;/rC:3.0564,-3.6496,0;4.0104,3.7604,0;2.0719,-3.8252,0;3.4021,-2.7112,0;3.5129,4.6279,0;3.5129,2.8929,0;1.4265,-3.0545,0;2.7567,-1.9406,0;2.5077,4.6279,0;2.5077,2.8929,0;1.7656,-2.1083,0;2,3.7604,0;-.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;1,4.7604,0;3.3774,-4.033,0;4.5104,3.7604,0;1.9011,-4.2951,0;3.8947,-2.6256,0;3.7635,5.0605,0;3.7635,2.4603,0;.9343,-3.1423,0;2.9295,-1.4714,0;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;-.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;0,4.2604,0;.567,5.0104,0;
Duplicates	CHEMBL102242_p0;CHEMBL321349_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p0.sdf