CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104314_p0 (4470)

Formula C₂₂H₂₉NO₃

MW 355.48

InChIKey ZSPUPDLIDVSXPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.2117

PSA 63.93

MR 108.24

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.02495

PM7_Total_Energy_ev -4165.64777

PM7_Electronic_Energy_ev -34860.71929

PM7_Dipole_Debye 1.18435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 381.99

PM7_COSMO_Volue_cubic_ang 459.37

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.2285

PM7_Electronigativity_ev 4.2285

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 2.195777017069876

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

SMILES c1ccc(cc1)CC2(CCN(CC2)C(CC)C(c3ccc(cc3)O)O)O

Canonical_SMILES CC[C@@H]([C@H](c1ccc(cc1)O)O)N1CC[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

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/t20-,21-/m0/s1

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8675,6.2579,0;.8675,6.2579,0;-.8675,7.2631,0;.8675,7.2631,0;1.7656,-2.1083,0;0,5.7604,0;0,7.7708,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2,3.7604,0;1.1236,-1.3417,0;-1,3.7604,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;0,8.7708,0;-1.1236,-1.3417,0;1,4.7604,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.3001,6.0073,0;1.3001,6.0073,0;-1.3012,7.5118,0;1.3012,7.5118,0;-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;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1,3.2604,0;-1,4.2604,0;-.5,4.7604,0;.5,3.7604,0;-.433,9.0208,0;-.9521,-1.8113,0;1.25,4.3274,0;

Duplicates CHEMBL104314_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p0.sdf

Formula	C₂₂H₂₉NO₃
MW	355.48
InChIKey	ZSPUPDLIDVSXPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.2117
PSA	63.93
MR	108.24
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.02495
PM7_Total_Energy_ev	-4165.64777
PM7_Electronic_Energy_ev	-34860.71929
PM7_Dipole_Debye	1.18435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	381.99
PM7_COSMO_Volue_cubic_ang	459.37
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.2285
PM7_Electronigativity_ev	4.2285
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	2.195777017069876
OPENEYE_Name	4-benzyl-1-[(1~{S})-1-[(~{S})-hydroxy-(4-hydroxyphenyl)methyl]propyl]piperidin-4-ol
SMILES	c1ccc(cc1)CC2(CCN(CC2)C(CC)C(c3ccc(cc3)O)O)O
Canonical_SMILES	CC[C@@H]([C@H](c1ccc(cc1)O)O)N1CC[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
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/t20-,21-/m0/s1
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8675,6.2579,0;.8675,6.2579,0;-.8675,7.2631,0;.8675,7.2631,0;1.7656,-2.1083,0;0,5.7604,0;0,7.7708,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2,3.7604,0;1.1236,-1.3417,0;-1,3.7604,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;0,8.7708,0;-1.1236,-1.3417,0;1,4.7604,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.3001,6.0073,0;1.3001,6.0073,0;-1.3012,7.5118,0;1.3012,7.5118,0;-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;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1,3.2604,0;-1,4.2604,0;-.5,4.7604,0;.5,3.7604,0;-.433,9.0208,0;-.9521,-1.8113,0;1.25,4.3274,0;
Duplicates	CHEMBL104314_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104314_p0.sdf