CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102242_p7 (2396)

Formula C₂₁H₂₈NO

MW 310.46

InChIKey XSFBBGJZQQTFHV-OMMDDOQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

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 4.35

logP 4.2153

PSA 24.67

MR 101.173

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.15733

PM7_Total_Energy_ev -3432.72209

PM7_Electronic_Energy_ev -28837.65147

PM7_Dipole_Debye 4.74763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.872

PM7_LUMO_Energy_ev -3.555

PM7_COSMO_Area_square_ang 349.86

PM7_COSMO_Volue_cubic_ang 423.69

PM7_Electron_Affinity_ev 3.555

PM7_Ionization_Energy_ev 11.872

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -7.7135

PM7_Electronigativity_ev 7.7135

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 7.1537913009498615

OPENEYE_Name (1~{R},2~{S})-2-(4-benzylpiperidin-1-ium-1-yl)-1-phenyl-propan-1-ol

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

Canonical_SMILES C[C@@H]([C@@H](c1ccccc1)O)[N@@H+]1CC[C@H](CC1)Cc1ccccc1

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/p+1/fC21H28NO/h22H/q+1

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/p+1/t17-,21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.0564,-3.6496,0;-3.7114,6.4158,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-4.0543,5.4764,0;-2.7274,6.5943,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-3.4067,4.7077,0;-2.0798,5.8255,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.5366,3.4692,0;3.3774,-4.033,0;-4.0335,6.7982,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-4.5467,5.3894,0;-2.558,7.0647,0;.9343,-3.1423,0;2.9295,-1.4714,0;-3.5781,4.238,0;-1.5878,5.9148,0;-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;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates CHEMBL102242_p7;CHEMBL321349_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p7.sdf

Formula	C₂₁H₂₈NO
MW	310.46
InChIKey	XSFBBGJZQQTFHV-OMMDDOQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
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	4.35
logP	4.2153
PSA	24.67
MR	101.173
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.15733
PM7_Total_Energy_ev	-3432.72209
PM7_Electronic_Energy_ev	-28837.65147
PM7_Dipole_Debye	4.74763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.872
PM7_LUMO_Energy_ev	-3.555
PM7_COSMO_Area_square_ang	349.86
PM7_COSMO_Volue_cubic_ang	423.69
PM7_Electron_Affinity_ev	3.555
PM7_Ionization_Energy_ev	11.872
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-7.7135
PM7_Electronigativity_ev	7.7135
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	7.1537913009498615
OPENEYE_Name	(1~{R},2~{S})-2-(4-benzylpiperidin-1-ium-1-yl)-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)C(C)C(c3ccccc3)O
Canonical_SMILES	C[C@@H]([C@@H](c1ccccc1)O)[N@@H+]1CC[C@H](CC1)Cc1ccccc1
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/p+1/fC21H28NO/h22H/q+1
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/p+1/t17-,21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.0564,-3.6496,0;-3.7114,6.4158,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-4.0543,5.4764,0;-2.7274,6.5943,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-3.4067,4.7077,0;-2.0798,5.8255,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.5366,3.4692,0;3.3774,-4.033,0;-4.0335,6.7982,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-4.5467,5.3894,0;-2.558,7.0647,0;.9343,-3.1423,0;2.9295,-1.4714,0;-3.5781,4.238,0;-1.5878,5.9148,0;-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;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	CHEMBL102242_p7;CHEMBL321349_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102242_p7.sdf