CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106970_s0_p0 (7404)

Formula C₂₁H₂₇NO

MW 309.45

InChIKey CLOYGOHFEGFPSR-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 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.2158

PSA 23.47

MR 101.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.52615

PM7_Total_Energy_ev -3425.48661

PM7_Electronic_Energy_ev -27086.55107

PM7_Dipole_Debye 1.72533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 361.1

PM7_COSMO_Volue_cubic_ang 417.97

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.1028625951962505

OPENEYE_Name 4-[(2~{R})-2-(4-benzyl-1-piperidyl)propyl]phenol

SMILES c1ccc(cc1)CC2CCN(CC2)C(C)Cc3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)C[C@H](N1CC[C@H](CC1)Cc1ccccc1)C

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

InChI_3D 1S/C21H27NO/c1-17(15-19-7-9-21(23)10-8-19)22-13-11-20(12-14-22)16-18-5-3-2-4-6-18/h2-10,17,20,23H,11-16H2,1H3/t17-/m1/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,20,19,21,10,11,17,12,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/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;.8675,6.2579,0;-.8675,6.2579,0;.8675,7.2631,0;-.8675,7.2631,0;1.7656,-2.1083,0;0,5.7604,0;0,7.7708,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1.1236,-1.3417,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;0,8.7708,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;1.3001,6.0073,0;-1.3002,6.0073,0;1.3012,7.5118,0;-1.3012,7.5118,0;-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;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;.433,9.0208,0;

Duplicates CHEMBL106970_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p0.sdf

Formula	C₂₁H₂₇NO
MW	309.45
InChIKey	CLOYGOHFEGFPSR-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	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.2158
PSA	23.47
MR	101.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.52615
PM7_Total_Energy_ev	-3425.48661
PM7_Electronic_Energy_ev	-27086.55107
PM7_Dipole_Debye	1.72533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	361.1
PM7_COSMO_Volue_cubic_ang	417.97
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.1028625951962505
OPENEYE_Name	4-[(2~{R})-2-(4-benzyl-1-piperidyl)propyl]phenol
SMILES	c1ccc(cc1)CC2CCN(CC2)C(C)Cc3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)C[C@H](N1CC[C@H](CC1)Cc1ccccc1)C
InChI	1/C21H27NO/c1-17(15-19-7-9-21(23)10-8-19)22-13-11-20(12-14-22)16-18-5-3-2-4-6-18/h2-10,17,20,23H,11-16H2,1H3
InChI_3D	1S/C21H27NO/c1-17(15-19-7-9-21(23)10-8-19)22-13-11-20(12-14-22)16-18-5-3-2-4-6-18/h2-10,17,20,23H,11-16H2,1H3/t17-/m1/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,20,19,21,10,11,17,12,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/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;.8675,6.2579,0;-.8675,6.2579,0;.8675,7.2631,0;-.8675,7.2631,0;1.7656,-2.1083,0;0,5.7604,0;0,7.7708,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1.1236,-1.3417,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;0,8.7708,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;1.3001,6.0073,0;-1.3002,6.0073,0;1.3012,7.5118,0;-1.3012,7.5118,0;-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;-.5,4.7604,0;.5,4.7604,0;.5,3.7604,0;.433,9.0208,0;
Duplicates	CHEMBL106970_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106970_s0_p0.sdf