CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107303_p7 (7786)

Formula C₂₀H₂₆NO₂

MW 312.43

InChIKey RWLHDPSXYGPVBC-HWAVGZBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.2442

PSA 44.9

MR 97.4103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.26242

PM7_Total_Energy_ev -3577.97403

PM7_Electronic_Energy_ev -29298.43019

PM7_Dipole_Debye 4.78978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.342

PM7_LUMO_Energy_ev -3.528

PM7_COSMO_Area_square_ang 340.34

PM7_COSMO_Volue_cubic_ang 405.86

PM7_Electron_Affinity_ev 3.528

PM7_Ionization_Energy_ev 12.342

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -7.935

PM7_Electronigativity_ev 7.935

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 7.143660653505786

OPENEYE_Name 1-[(1~{S},2~{S})-2-hydroxy-1-methyl-2-phenyl-ethyl]-4-phenyl-piperidin-1-ium-4-ol

SMILES c1ccc(cc1)C2(CC[NH+](CC2)C(C)C(c3ccccc3)O)O

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

InChI 1/C20H25NO2/c1-16(19(22)17-8-4-2-5-9-17)21-14-12-20(23,13-15-21)18-10-6-3-7-11-18/h2-11,16,19,22-23H,12-15H2,1H3/p+1/fC20H26NO2/h21H/q+1

InChI_3D 1S/C20H25NO2/c1-16(19(22)17-8-4-2-5-9-17)21-14-12-20(23,13-15-21)18-10-6-3-7-11-18/h2-11,16,19,22-23H,12-15H2,1H3/p+1/t16-,19+/m0/s1

AuxInfo 1/1/N:18,2,1,5,6,3,4,9,10,7,8,13,14,15,16,20,12,11,19,17,21,23,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11s13s14;;s12;s18s19;s15s16s20;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;s21;/rC:2.4144,-2.883,0;-3.7114,6.4158,0;1.4298,-3.0585,0;2.76,-1.9446,0;-4.0543,5.4764,0;-2.7274,6.5943,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.4067,4.7077,0;-2.0798,5.8255,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;2.7354,-3.2663,0;-4.0335,6.7982,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-4.5467,5.3894,0;-2.558,7.0647,0;.2922,-2.3757,0;2.2875,-.7048,0;-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;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates CHEMBL107303_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p7.sdf

Formula	C₂₀H₂₆NO₂
MW	312.43
InChIKey	RWLHDPSXYGPVBC-HWAVGZBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.2442
PSA	44.9
MR	97.4103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.26242
PM7_Total_Energy_ev	-3577.97403
PM7_Electronic_Energy_ev	-29298.43019
PM7_Dipole_Debye	4.78978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.342
PM7_LUMO_Energy_ev	-3.528
PM7_COSMO_Area_square_ang	340.34
PM7_COSMO_Volue_cubic_ang	405.86
PM7_Electron_Affinity_ev	3.528
PM7_Ionization_Energy_ev	12.342
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-7.935
PM7_Electronigativity_ev	7.935
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	7.143660653505786
OPENEYE_Name	1-[(1~{S},2~{S})-2-hydroxy-1-methyl-2-phenyl-ethyl]-4-phenyl-piperidin-1-ium-4-ol
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)C(C)C(c3ccccc3)O)O
Canonical_SMILES	C[C@@H]([C@H](c1ccccc1)O)[N@@H+]1CC[C@](CC1)(O)c1ccccc1
InChI	1/C20H25NO2/c1-16(19(22)17-8-4-2-5-9-17)21-14-12-20(23,13-15-21)18-10-6-3-7-11-18/h2-11,16,19,22-23H,12-15H2,1H3/p+1/fC20H26NO2/h21H/q+1
InChI_3D	1S/C20H25NO2/c1-16(19(22)17-8-4-2-5-9-17)21-14-12-20(23,13-15-21)18-10-6-3-7-11-18/h2-11,16,19,22-23H,12-15H2,1H3/p+1/t16-,19+/m0/s1
AuxInfo	1/1/N:18,2,1,5,6,3,4,9,10,7,8,13,14,15,16,20,12,11,19,17,21,23,22/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11s13s14;;s12;s18s19;s15s16s20;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;s21;/rC:2.4144,-2.883,0;-3.7114,6.4158,0;1.4298,-3.0585,0;2.76,-1.9446,0;-4.0543,5.4764,0;-2.7274,6.5943,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.4067,4.7077,0;-2.0798,5.8255,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;2.7354,-3.2663,0;-4.0335,6.7982,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-4.5467,5.3894,0;-2.558,7.0647,0;.2922,-2.3757,0;2.2875,-.7048,0;-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;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	CHEMBL107303_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107303_p7.sdf