CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106969_s0_p7 (7403)

Formula C₂₀H₂₆NO

MW 296.43

InChIKey SWJSKHQZLJYDSG-FSLXVYKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.8268

PSA 24.67

MR 96.3655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.76091

PM7_Total_Energy_ev -3282.89579

PM7_Electronic_Energy_ev -25691.89924

PM7_Dipole_Debye 5.79487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.787

PM7_LUMO_Energy_ev -3.514

PM7_COSMO_Area_square_ang 348.44

PM7_COSMO_Volue_cubic_ang 397.05

PM7_Electron_Affinity_ev 3.514

PM7_Ionization_Energy_ev 11.787

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -7.6505

PM7_Electronigativity_ev 7.6505

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 7.074839870663604

OPENEYE_Name (1~{R})-2-(4-benzylpiperidin-1-ium-1-yl)-1-phenyl-ethanol

SMILES c1ccc(cc1)CC2CC[NH+](CC2)CC(c3ccccc3)O

Canonical_SMILES O[C@H](c1ccccc1)C[N@@H+]1CC[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/p+1/fC20H26NO/h21H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:3.0564,-3.6496,0;-3.7114,6.4158,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-2.7274,6.5943,0;-4.0543,5.4764,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.007,4.7578,0;3.3774,-4.033,0;-4.0335,6.7982,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-2.558,7.0647,0;-4.5467,5.3894,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.5878,5.9148,0;-3.5781,4.238,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-.5368,4.5877,0;.3221,2.3928,0;

Duplicates CHEMBL106969_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p7.sdf

Formula	C₂₀H₂₆NO
MW	296.43
InChIKey	SWJSKHQZLJYDSG-FSLXVYKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.8268
PSA	24.67
MR	96.3655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.76091
PM7_Total_Energy_ev	-3282.89579
PM7_Electronic_Energy_ev	-25691.89924
PM7_Dipole_Debye	5.79487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.787
PM7_LUMO_Energy_ev	-3.514
PM7_COSMO_Area_square_ang	348.44
PM7_COSMO_Volue_cubic_ang	397.05
PM7_Electron_Affinity_ev	3.514
PM7_Ionization_Energy_ev	11.787
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-7.6505
PM7_Electronigativity_ev	7.6505
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	7.074839870663604
OPENEYE_Name	(1~{R})-2-(4-benzylpiperidin-1-ium-1-yl)-1-phenyl-ethanol
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)CC(c3ccccc3)O
Canonical_SMILES	O[C@H](c1ccccc1)C[N@@H+]1CC[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/p+1/fC20H26NO/h21H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:3.0564,-3.6496,0;-3.7114,6.4158,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-2.7274,6.5943,0;-4.0543,5.4764,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.007,4.7578,0;3.3774,-4.033,0;-4.0335,6.7982,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-2.558,7.0647,0;-4.5467,5.3894,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.5878,5.9148,0;-3.5781,4.238,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-.5368,4.5877,0;.3221,2.3928,0;
Duplicates	CHEMBL106969_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106969_s0_p7.sdf