CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106191_p0 (6502)

Formula C₂₄H₃₃NO₃

MW 383.53

InChIKey STUATRUKRPVHDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

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 3.72

logP 3.9919

PSA 63.93

MR 117.854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.96008

PM7_Total_Energy_ev -4465.75997

PM7_Electronic_Energy_ev -37273.68448

PM7_Dipole_Debye 1.98119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 432.95

PM7_COSMO_Volue_cubic_ang 505.07

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.27

PM7_Electronigativity_ev 4.27

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.217035505836576

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

SMILES c1ccc(cc1)CCCCC2(CCN(CC2)C(C)C(c3ccc(cc3)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)CCCCc1ccccc1)C)O

InChI 1/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3

InChI_3D 1S/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3/t19-,23+/m0/s1

AuxInfo 1/0/N:18,1,2,3,21,22,4,5,19,6,7,8,9,20,13,14,15,16,24,10,11,12,23,17,25,26,28,27/E:(3,4)(7,8)(10,11)(12,13)(15,16)(17,18)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10;s17;s19;s20s21;s11;s18s23;s15s16s24;s12;s17;s23;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;s21;s22;s22;s23;s24;s26;s27;s28;/rC:4.9825,-5.9496,0;3.998,-6.1252,0;5.3282,-5.0112,0;3.3526,-5.3545,0;4.6828,-4.2406,0;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;3.6918,-4.4083,0;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;3.0497,-3.6417,0;1.1236,-1.3417,0;2.4077,-2.875,0;1.7656,-2.1083,0;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;5.3036,-6.333,0;3.8273,-6.5951,0;5.8208,-4.9256,0;2.8604,-5.4423,0;4.8557,-3.7714,0;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;2.6664,-3.9627,0;3.4331,-3.3206,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;2.149,-1.7873,0;1.3823,-2.4294,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;-.9521,-1.8113,0;.567,5.0104,0;

Duplicates CHEMBL106191_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p0.sdf

Formula	C₂₄H₃₃NO₃
MW	383.53
InChIKey	STUATRUKRPVHDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
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	3.72
logP	3.9919
PSA	63.93
MR	117.854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.96008
PM7_Total_Energy_ev	-4465.75997
PM7_Electronic_Energy_ev	-37273.68448
PM7_Dipole_Debye	1.98119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	432.95
PM7_COSMO_Volue_cubic_ang	505.07
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.27
PM7_Electronigativity_ev	4.27
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.217035505836576
OPENEYE_Name	1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-(4-phenylbutyl)piperidin-4-ol
SMILES	c1ccc(cc1)CCCCC2(CCN(CC2)C(C)C(c3ccc(cc3)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)CCCCc1ccccc1)C)O
InChI	1/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3
InChI_3D	1S/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3/t19-,23+/m0/s1
AuxInfo	1/0/N:18,1,2,3,21,22,4,5,19,6,7,8,9,20,13,14,15,16,24,10,11,12,23,17,25,26,28,27/E:(3,4)(7,8)(10,11)(12,13)(15,16)(17,18)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10;s17;s19;s20s21;s11;s18s23;s15s16s24;s12;s17;s23;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;s21;s22;s22;s23;s24;s26;s27;s28;/rC:4.9825,-5.9496,0;3.998,-6.1252,0;5.3282,-5.0112,0;3.3526,-5.3545,0;4.6828,-4.2406,0;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;3.6918,-4.4083,0;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;3.0497,-3.6417,0;1.1236,-1.3417,0;2.4077,-2.875,0;1.7656,-2.1083,0;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;5.3036,-6.333,0;3.8273,-6.5951,0;5.8208,-4.9256,0;2.8604,-5.4423,0;4.8557,-3.7714,0;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;2.6664,-3.9627,0;3.4331,-3.3206,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;2.149,-1.7873,0;1.3823,-2.4294,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;-.9521,-1.8113,0;.567,5.0104,0;
Duplicates	CHEMBL106191_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p0.sdf