CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103472_p7 (3574)

Formula C₂₁H₂₈NO₂

MW 326.46

InChIKey DVCPCUJMFMTNPA-AHJNVGOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.1862

PSA 33.9

MR 103.719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.02858

PM7_Total_Energy_ev -3727.69644

PM7_Electronic_Energy_ev -28669.92964

PM7_Dipole_Debye 1.55128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.126

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 384.63

PM7_COSMO_Volue_cubic_ang 427.07

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 11.126

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -7.5005

PM7_Electronigativity_ev 7.5005

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 7.758585057233485

OPENEYE_Name 4-[2-[4-(p-tolylmethyl)piperidin-1-ium-1-yl]ethoxy]phenol

SMILES c1cc(ccc1C)CC2CC[NH+](CC2)CCOc3ccc(cc3)O

Canonical_SMILES Cc1ccc(cc1)C[C@@H]1CC[N@H+](CC1)CCOc1ccc(cc1)O

InChI 1/C21H27NO2/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-24-21-8-6-20(23)7-9-21/h2-9,19,23H,10-16H2,1H3/p+1/fC21H28NO2/h22H/q+1

InChI_3D 1S/C21H27NO2/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-24-21-8-6-20(23)7-9-21/h2-9,19,23H,10-16H2,1H3/p+1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,13,14,15,16,20,21,19,9,10,17,11,12,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9;s10s17;;s20;s15s16s20;s11;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s22;/rC:-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;-.7455,6.9463,0;-2.377,7.5365,0;-1.0875,6.001,0;-2.719,6.5912,0;-3.0564,-3.6496,0;-1.7656,-2.1083,0;-1.392,7.7092,0;-2.0759,5.8187,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.6984,-4.4163,0;-1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.0519,8.6496,0;-2.4161,4.8783,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-.2534,7.0348,0;-2.6986,7.9193,0;-.7642,5.6196,0;-3.2115,6.5049,0;-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;-3.3151,-4.7373,0;-4.0818,-4.0953,0;-4.0195,-4.7996,0;-1.5069,-1.0206,0;-.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.374,9.0319,0;.3221,2.3928,0;

Duplicates CHEMBL103472_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p7.sdf

Formula	C₂₁H₂₈NO₂
MW	326.46
InChIKey	DVCPCUJMFMTNPA-AHJNVGOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.1862
PSA	33.9
MR	103.719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.02858
PM7_Total_Energy_ev	-3727.69644
PM7_Electronic_Energy_ev	-28669.92964
PM7_Dipole_Debye	1.55128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.126
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	384.63
PM7_COSMO_Volue_cubic_ang	427.07
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	11.126
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-7.5005
PM7_Electronigativity_ev	7.5005
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	7.758585057233485
OPENEYE_Name	4-[2-[4-(p-tolylmethyl)piperidin-1-ium-1-yl]ethoxy]phenol
SMILES	c1cc(ccc1C)CC2CC[NH+](CC2)CCOc3ccc(cc3)O
Canonical_SMILES	Cc1ccc(cc1)C[C@@H]1CC[N@H+](CC1)CCOc1ccc(cc1)O
InChI	1/C21H27NO2/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-24-21-8-6-20(23)7-9-21/h2-9,19,23H,10-16H2,1H3/p+1/fC21H28NO2/h22H/q+1
InChI_3D	1S/C21H27NO2/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-24-21-8-6-20(23)7-9-21/h2-9,19,23H,10-16H2,1H3/p+1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,13,14,15,16,20,21,19,9,10,17,11,12,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9;s10s17;;s20;s15s16s20;s11;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s22;/rC:-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;-.7455,6.9463,0;-2.377,7.5365,0;-1.0875,6.001,0;-2.719,6.5912,0;-3.0564,-3.6496,0;-1.7656,-2.1083,0;-1.392,7.7092,0;-2.0759,5.8187,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.6984,-4.4163,0;-1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.0519,8.6496,0;-2.4161,4.8783,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-.2534,7.0348,0;-2.6986,7.9193,0;-.7642,5.6196,0;-3.2115,6.5049,0;-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;-3.3151,-4.7373,0;-4.0818,-4.0953,0;-4.0195,-4.7996,0;-1.5069,-1.0206,0;-.7402,-1.6627,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.374,9.0319,0;.3221,2.3928,0;
Duplicates	CHEMBL103472_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103472_p7.sdf