CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107055_p0 (7494)

Formula C₂₁H₂₇NO₃

MW 341.45

InChIKey FMCPCSGAJIHZSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

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 2.24

logP 2.8216

PSA 63.93

MR 103.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.91276

PM7_Total_Energy_ev -4015.8149

PM7_Electronic_Energy_ev -32349.71768

PM7_Dipole_Debye 1.26153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -0.168

PM7_COSMO_Area_square_ang 367.87

PM7_COSMO_Volue_cubic_ang 437.2

PM7_Electron_Affinity_ev 0.168

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 8.199

PM7_Global_Hardness_ev 4.0995

PM7_Global_Softness_ev 0.24393218685205512

PM7_Chemical_Potential_ev -4.2675

PM7_Electronigativity_ev 4.2675

PM7_Back_Donation_Energy_ev -1.024875

PM7_Electrophilicity_ev 2.221192371020856

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

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

Canonical_SMILES Oc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)Cc1ccccc1)C)O

InChI 1/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3

InChI_3D 1S/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3/t16-,20+/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,19,21,10,11,12,20,17,22,23,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s12;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s21;s23;s24;s25;/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;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;1.7656,-2.1083,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1.1236,-1.3417,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;5.0104,3.7604,0;-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;2.2469,2.4603,0;2.2469,5.0606,0;3.7514,2.4592,0;3.7514,5.0616,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;-.9521,-1.8113,0;.567,5.0104,0;

Duplicates CHEMBL107055_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p0.sdf

Formula	C₂₁H₂₇NO₃
MW	341.45
InChIKey	FMCPCSGAJIHZSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
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	2.24
logP	2.8216
PSA	63.93
MR	103.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.91276
PM7_Total_Energy_ev	-4015.8149
PM7_Electronic_Energy_ev	-32349.71768
PM7_Dipole_Debye	1.26153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-0.168
PM7_COSMO_Area_square_ang	367.87
PM7_COSMO_Volue_cubic_ang	437.2
PM7_Electron_Affinity_ev	0.168
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	8.199
PM7_Global_Hardness_ev	4.0995
PM7_Global_Softness_ev	0.24393218685205512
PM7_Chemical_Potential_ev	-4.2675
PM7_Electronigativity_ev	4.2675
PM7_Back_Donation_Energy_ev	-1.024875
PM7_Electrophilicity_ev	2.221192371020856
OPENEYE_Name	4-benzyl-1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]piperidin-4-ol
SMILES	c1ccc(cc1)CC2(CCN(CC2)C(C)C(c3ccc(cc3)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)Cc1ccccc1)C)O
InChI	1/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3
InChI_3D	1S/C21H27NO3/c1-16(20(24)18-7-9-19(23)10-8-18)22-13-11-21(25,12-14-22)15-17-5-3-2-4-6-17/h2-10,16,20,23-25H,11-15H2,1H3/t16-,20+/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,19,21,10,11,12,20,17,22,23,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s12;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s21;s23;s24;s25;/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;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;1.7656,-2.1083,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1.1236,-1.3417,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;5.0104,3.7604,0;-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;2.2469,2.4603,0;2.2469,5.0606,0;3.7514,2.4592,0;3.7514,5.0616,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;-.9521,-1.8113,0;.567,5.0104,0;
Duplicates	CHEMBL107055_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107055_p0.sdf