CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107104_p0 (7548)

Formula C₂₁H₂₇NO₃

MW 341.45

InChIKey PMWBAFMRBFMUHR-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 7

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 2.45

logP 3.044

PSA 63.93

MR 103.437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.58609

PM7_Total_Energy_ev -4016.10647

PM7_Electronic_Energy_ev -32805.53307

PM7_Dipole_Debye 2.95087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 367.34

PM7_COSMO_Volue_cubic_ang 433.35

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.242342570170611

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

SMILES c1cc(ccc1C2(CCN(CC2)C(C)C(c3ccc(cc3)O)O)O)C

Canonical_SMILES Cc1ccc(cc1)[C@]1(O)CCN(CC1)[C@H]([C@H](c1ccc(cc1)O)O)C

InChI 1/C21H27NO3/c1-15-3-7-18(8-4-15)21(25)11-13-22(14-12-21)16(2)20(24)17-5-9-19(23)10-6-17/h3-10,16,20,23-25H,11-14H2,1-2H3

InChI_3D 1S/C21H27NO3/c1-15-3-7-18(8-4-15)21(25)11-13-22(14-12-21)16(2)20(24)17-5-9-19(23)10-6-17/h3-10,16,20,23-25H,11-14H2,1-2H3/t16-,20+/m0/s1

AuxInfo 1/0/N:18,19,3,4,5,6,1,2,7,8,13,14,15,16,10,21,11,9,12,20,17,22,23,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;s10;;s11;s19s20;s15s16s21;s12;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s23;s24;s25;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;1.1236,-1.3417,0;2.4144,-2.883,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.0564,-3.6496,0;-1,3.7604,0;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;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;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;2.6731,-3.9707,0;3.4397,-3.3286,0;3.3774,-4.033,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;-1.6161,-1.2553,0;.567,5.0104,0;

Duplicates CHEMBL107104_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p0.sdf

Formula	C₂₁H₂₇NO₃
MW	341.45
InChIKey	PMWBAFMRBFMUHR-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	7
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	2.45
logP	3.044
PSA	63.93
MR	103.437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.58609
PM7_Total_Energy_ev	-4016.10647
PM7_Electronic_Energy_ev	-32805.53307
PM7_Dipole_Debye	2.95087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	367.34
PM7_COSMO_Volue_cubic_ang	433.35
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.242342570170611
OPENEYE_Name	1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-(p-tolyl)piperidin-4-ol
SMILES	c1cc(ccc1C2(CCN(CC2)C(C)C(c3ccc(cc3)O)O)O)C
Canonical_SMILES	Cc1ccc(cc1)[C@]1(O)CCN(CC1)[C@H]([C@H](c1ccc(cc1)O)O)C
InChI	1/C21H27NO3/c1-15-3-7-18(8-4-15)21(25)11-13-22(14-12-21)16(2)20(24)17-5-9-19(23)10-6-17/h3-10,16,20,23-25H,11-14H2,1-2H3
InChI_3D	1S/C21H27NO3/c1-15-3-7-18(8-4-15)21(25)11-13-22(14-12-21)16(2)20(24)17-5-9-19(23)10-6-17/h3-10,16,20,23-25H,11-14H2,1-2H3/t16-,20+/m0/s1
AuxInfo	1/0/N:18,19,3,4,5,6,1,2,7,8,13,14,15,16,10,21,11,9,12,20,17,22,23,25,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;s10;;s11;s19s20;s15s16s21;s12;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s23;s24;s25;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;1.1236,-1.3417,0;2.4144,-2.883,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.0564,-3.6496,0;-1,3.7604,0;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;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;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;2.6731,-3.9707,0;3.4397,-3.3286,0;3.3774,-4.033,0;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;-1.6161,-1.2553,0;.567,5.0104,0;
Duplicates	CHEMBL107104_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107104_p0.sdf