CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105870_p0 (6121)

Formula C₂₃H₃₁NO₃

MW 369.5

InChIKey ICVMSJILXTXUTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

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 3.23

logP 3.6018

PSA 63.93

MR 113.047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.36189

PM7_Total_Energy_ev -4315.80615

PM7_Electronic_Energy_ev -35703.74939

PM7_Dipole_Debye 3.31074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 412.08

PM7_COSMO_Volue_cubic_ang 481.82

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 2.308036573628489

OPENEYE_Name 1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-(3-phenylpropyl)piperidin-4-ol

SMILES c1ccc(cc1)CCCC2(CCN(CC2)C(C)C(c3ccc(cc3)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)CCCc1ccccc1)C)O

InChI 1/C23H31NO3/c1-18(22(26)20-9-11-21(25)12-10-20)24-16-14-23(27,15-17-24)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,18,22,25-27H,5,8,13-17H2,1H3

InChI_3D 1S/C23H31NO3/c1-18(22(26)20-9-11-21(25)12-10-20)24-16-14-23(27,15-17-24)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,18,22,25-27H,5,8,13-17H2,1H3/t18-,22+/m0/s1

AuxInfo 1/0/N:18,1,2,3,21,4,5,19,6,7,8,9,20,13,14,15,16,23,10,11,12,22,17,24,25,27,26/E:(3,4)(6,7)(9,10)(11,12)(14,15)(16,17)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10;s17;s19s20;s11;s18s22;s15s16s23;s12;s17;s22;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;s23;s25;s26;s27;/rC:4.3405,-5.183,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;3.0497,-3.6417,0;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;2.4077,-2.875,0;1.1236,-1.3417,0;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;4.6615,-5.5663,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;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;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;-.9521,-1.8113,0;.567,5.0104,0;

Duplicates CHEMBL105870_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p0.sdf

Formula	C₂₃H₃₁NO₃
MW	369.5
InChIKey	ICVMSJILXTXUTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
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	3.23
logP	3.6018
PSA	63.93
MR	113.047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.36189
PM7_Total_Energy_ev	-4315.80615
PM7_Electronic_Energy_ev	-35703.74939
PM7_Dipole_Debye	3.31074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	412.08
PM7_COSMO_Volue_cubic_ang	481.82
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	2.308036573628489
OPENEYE_Name	1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-(3-phenylpropyl)piperidin-4-ol
SMILES	c1ccc(cc1)CCCC2(CCN(CC2)C(C)C(c3ccc(cc3)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)CCCc1ccccc1)C)O
InChI	1/C23H31NO3/c1-18(22(26)20-9-11-21(25)12-10-20)24-16-14-23(27,15-17-24)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,18,22,25-27H,5,8,13-17H2,1H3
InChI_3D	1S/C23H31NO3/c1-18(22(26)20-9-11-21(25)12-10-20)24-16-14-23(27,15-17-24)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,18,22,25-27H,5,8,13-17H2,1H3/t18-,22+/m0/s1
AuxInfo	1/0/N:18,1,2,3,21,4,5,19,6,7,8,9,20,13,14,15,16,23,10,11,12,22,17,24,25,27,26/E:(3,4)(6,7)(9,10)(11,12)(14,15)(16,17)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10;s17;s19s20;s11;s18s22;s15s16s23;s12;s17;s22;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;s23;s25;s26;s27;/rC:4.3405,-5.183,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;3.0497,-3.6417,0;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;2.4077,-2.875,0;1.1236,-1.3417,0;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;4.6615,-5.5663,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;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;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;1,3.2604,0;0,4.2604,0;5.2604,3.3274,0;-.9521,-1.8113,0;.567,5.0104,0;
Duplicates	CHEMBL105870_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p0.sdf