CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104314_p7 (4471)

Formula C₂₂H₃₀NO₃

MW 356.48

InChIKey ZSPUPDLIDVSXPC-USOXHUNWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.4259

PSA 65.13

MR 109.202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.19673

PM7_Total_Energy_ev -4173.58281

PM7_Electronic_Energy_ev -35474.11151

PM7_Dipole_Debye 2.44538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.858

PM7_LUMO_Energy_ev -3.294

PM7_COSMO_Area_square_ang 381.43

PM7_COSMO_Volue_cubic_ang 460.34

PM7_Electron_Affinity_ev 3.294

PM7_Ionization_Energy_ev 11.858

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -7.576

PM7_Electronigativity_ev 7.576

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 6.701982251284447

OPENEYE_Name 4-benzyl-1-[(1~{S})-1-[(~{S})-hydroxy-(4-hydroxyphenyl)methyl]propyl]piperidin-1-ium-4-ol

SMILES c1ccc(cc1)CC2(CC[NH+](CC2)C(CC)C(c3ccc(cc3)O)O)O

Canonical_SMILES CC[C@@H]([C@H](c1ccc(cc1)O)O)[N@@H+]1CC[C@@](CC1)(O)Cc1ccccc1

InChI 1/C22H29NO3/c1-2-20(21(25)18-8-10-19(24)11-9-18)23-14-12-22(26,13-15-23)16-17-6-4-3-5-7-17/h3-11,20-21,24-26H,2,12-16H2,1H3/p+1/fC22H30NO3/h23H/q+1

InChI_3D 1S/C22H29NO3/c1-2-20(21(25)18-8-10-19(24)11-9-18)23-14-12-22(26,13-15-23)16-17-6-4-3-5-7-17/h3-11,20-21,24-26H,2,12-16H2,1H3/p+1/t20-,21-/m0/s1

AuxInfo 1/1/N:18,20,1,2,3,4,5,6,7,8,9,13,14,15,16,19,10,11,12,22,21,17,23,24,26,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s18;s11;s20s21;s15s16s22;s12;s17;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s26;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;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.402,4.6373,0;1.1236,-1.3417,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.3557,7.1806,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;-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;.0799,5.0197,0;.7242,4.255,0;.7844,4.9595,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.6849,4.3754,0;-.0406,3.6107,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-.9521,-1.8113,0;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates CHEMBL104314_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p7.sdf

Formula	C₂₂H₃₀NO₃
MW	356.48
InChIKey	ZSPUPDLIDVSXPC-USOXHUNWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.4259
PSA	65.13
MR	109.202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.19673
PM7_Total_Energy_ev	-4173.58281
PM7_Electronic_Energy_ev	-35474.11151
PM7_Dipole_Debye	2.44538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.858
PM7_LUMO_Energy_ev	-3.294
PM7_COSMO_Area_square_ang	381.43
PM7_COSMO_Volue_cubic_ang	460.34
PM7_Electron_Affinity_ev	3.294
PM7_Ionization_Energy_ev	11.858
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-7.576
PM7_Electronigativity_ev	7.576
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	6.701982251284447
OPENEYE_Name	4-benzyl-1-[(1~{S})-1-[(~{S})-hydroxy-(4-hydroxyphenyl)methyl]propyl]piperidin-1-ium-4-ol
SMILES	c1ccc(cc1)CC2(CC[NH+](CC2)C(CC)C(c3ccc(cc3)O)O)O
Canonical_SMILES	CC[C@@H]([C@H](c1ccc(cc1)O)O)[N@@H+]1CC[C@@](CC1)(O)Cc1ccccc1
InChI	1/C22H29NO3/c1-2-20(21(25)18-8-10-19(24)11-9-18)23-14-12-22(26,13-15-23)16-17-6-4-3-5-7-17/h3-11,20-21,24-26H,2,12-16H2,1H3/p+1/fC22H30NO3/h23H/q+1
InChI_3D	1S/C22H29NO3/c1-2-20(21(25)18-8-10-19(24)11-9-18)23-14-12-22(26,13-15-23)16-17-6-4-3-5-7-17/h3-11,20-21,24-26H,2,12-16H2,1H3/p+1/t20-,21-/m0/s1
AuxInfo	1/1/N:18,20,1,2,3,4,5,6,7,8,9,13,14,15,16,19,10,11,12,22,21,17,23,24,26,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s18;s11;s20s21;s15s16s22;s12;s17;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s26;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;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.402,4.6373,0;1.1236,-1.3417,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.3557,7.1806,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;-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;.0799,5.0197,0;.7242,4.255,0;.7844,4.9595,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.6849,4.3754,0;-.0406,3.6107,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-.9521,-1.8113,0;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	CHEMBL104314_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p7.sdf