CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105723_s0_p7 (5937)

Formula C₂₅H₃₄NO₂

MW 380.55

InChIKey PBHSUQPLHKTOFK-IMHMDNBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 3.3009

PSA 41.74

MR 117.023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.13212

PM7_Total_Energy_ev -4300.22815

PM7_Electronic_Energy_ev -38909.94293

PM7_Dipole_Debye 29.82227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.335

PM7_LUMO_Energy_ev -4.154

PM7_COSMO_Area_square_ang 428.24

PM7_COSMO_Volue_cubic_ang 512.24

PM7_Electron_Affinity_ev 4.154

PM7_Ionization_Energy_ev 11.335

PM7_Energy_Gap_ev 7.181

PM7_Global_Hardness_ev 3.5905

PM7_Global_Softness_ev 0.27851274195794457

PM7_Chemical_Potential_ev -7.7445

PM7_Electronigativity_ev 7.7445

PM7_Back_Donation_Energy_ev -0.897625

PM7_Electrophilicity_ev 8.352218388803788

OPENEYE_Name [4-[(4~{R})-4-cyclohexyl-4-hydroxy-3-oxo-4-phenyl-butyl]phenyl]methyl-dimethyl-ammonium

SMILES c1ccc(cc1)C(C(=O)CCc2ccc(cc2)C[NH+](C)C)(C3CCCCC3)O

Canonical_SMILES C[NH+](Cc1ccc(cc1)CCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)C

InChI 1/C25H33NO2/c1-26(2)19-21-15-13-20(14-16-21)17-18-24(27)25(28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-16,23,28H,4,7-8,11-12,17-19H2,1-2H3/p+1/fC25H34NO2/h26H/q+1

InChI_3D 1S/C25H33NO2/c1-26(2)19-21-15-13-20(14-16-21)17-18-24(27)25(28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-16,23,28H,4,7-8,11-12,17-19H2,1-2H3/p+1/t25-/m0/s1

AuxInfo 1/1/N:20,21,1,14,2,3,15,16,4,5,17,18,6,7,8,9,22,24,23,10,11,12,19,13,25,26,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;s8d9;d4s5;;;s14;s14;s15;s16;s17s18;;;s10;s11;s13s22;s12s13s19;s20s21s23;d13;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.875,7.0051,0;2.3725,7.8726,0;4.3776,7.8756,0;2.8751,8.7431,0;2.875,7.008,0;3.8802,8.7491,0;0,2.0104,0;1,3.7604,0;-1.2953,7.0479,0;-1.6382,6.1085,0;-.3113,7.2264,0;-.9906,5.3398,0;.3363,6.4576,0;0,5.5104,0;4.3892,11.6306,0;3.0231,11.2646,0;2,5.4925,0;4.7552,10.2646,0;1.5,4.6264,0;0,3.7604,0;3.8892,10.7646,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1244,6.5717,0;1.8725,7.8719,0;4.8776,7.8741,0;2.6238,9.1754,0;-1.2968,7.5479,0;-1.7878,7.1342,0;-2.0712,6.3585,0;-1.9592,5.7252,0;.121,7.4776,0;-.4841,7.6955,0;-1.4236,5.0898,0;-.8205,4.8696,0;.7708,6.2102,0;.6562,6.8419,0;.4927,5.4255,0;4.8222,11.3806,0;3.9562,11.8806,0;4.6392,12.0636,0;3.2731,11.6976,0;2.7731,10.8316,0;2.5901,11.5146,0;1.567,5.7425,0;2.433,5.2425,0;5.1882,10.0146,0;5.0052,10.6976,0;1.933,4.3764,0;1.067,4.8764,0;-1.25,3.3274,0;3.6392,10.3316,0;

Duplicates CHEMBL105723_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p7.sdf

Formula	C₂₅H₃₄NO₂
MW	380.55
InChIKey	PBHSUQPLHKTOFK-IMHMDNBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	3.3009
PSA	41.74
MR	117.023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.13212
PM7_Total_Energy_ev	-4300.22815
PM7_Electronic_Energy_ev	-38909.94293
PM7_Dipole_Debye	29.82227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.335
PM7_LUMO_Energy_ev	-4.154
PM7_COSMO_Area_square_ang	428.24
PM7_COSMO_Volue_cubic_ang	512.24
PM7_Electron_Affinity_ev	4.154
PM7_Ionization_Energy_ev	11.335
PM7_Energy_Gap_ev	7.181
PM7_Global_Hardness_ev	3.5905
PM7_Global_Softness_ev	0.27851274195794457
PM7_Chemical_Potential_ev	-7.7445
PM7_Electronigativity_ev	7.7445
PM7_Back_Donation_Energy_ev	-0.897625
PM7_Electrophilicity_ev	8.352218388803788
OPENEYE_Name	[4-[(4~{R})-4-cyclohexyl-4-hydroxy-3-oxo-4-phenyl-butyl]phenyl]methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(C(=O)CCc2ccc(cc2)C[NH+](C)C)(C3CCCCC3)O
Canonical_SMILES	C[NH+](Cc1ccc(cc1)CCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)C
InChI	1/C25H33NO2/c1-26(2)19-21-15-13-20(14-16-21)17-18-24(27)25(28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-16,23,28H,4,7-8,11-12,17-19H2,1-2H3/p+1/fC25H34NO2/h26H/q+1
InChI_3D	1S/C25H33NO2/c1-26(2)19-21-15-13-20(14-16-21)17-18-24(27)25(28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-16,23,28H,4,7-8,11-12,17-19H2,1-2H3/p+1/t25-/m0/s1
AuxInfo	1/1/N:20,21,1,14,2,3,15,16,4,5,17,18,6,7,8,9,22,24,23,10,11,12,19,13,25,26,27,28/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;s8d9;d4s5;;;s14;s14;s15;s16;s17s18;;;s10;s11;s13s22;s12s13s19;s20s21s23;d13;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.875,7.0051,0;2.3725,7.8726,0;4.3776,7.8756,0;2.8751,8.7431,0;2.875,7.008,0;3.8802,8.7491,0;0,2.0104,0;1,3.7604,0;-1.2953,7.0479,0;-1.6382,6.1085,0;-.3113,7.2264,0;-.9906,5.3398,0;.3363,6.4576,0;0,5.5104,0;4.3892,11.6306,0;3.0231,11.2646,0;2,5.4925,0;4.7552,10.2646,0;1.5,4.6264,0;0,3.7604,0;3.8892,10.7646,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1244,6.5717,0;1.8725,7.8719,0;4.8776,7.8741,0;2.6238,9.1754,0;-1.2968,7.5479,0;-1.7878,7.1342,0;-2.0712,6.3585,0;-1.9592,5.7252,0;.121,7.4776,0;-.4841,7.6955,0;-1.4236,5.0898,0;-.8205,4.8696,0;.7708,6.2102,0;.6562,6.8419,0;.4927,5.4255,0;4.8222,11.3806,0;3.9562,11.8806,0;4.6392,12.0636,0;3.2731,11.6976,0;2.7731,10.8316,0;2.5901,11.5146,0;1.567,5.7425,0;2.433,5.2425,0;5.1882,10.0146,0;5.0052,10.6976,0;1.933,4.3764,0;1.067,4.8764,0;-1.25,3.3274,0;3.6392,10.3316,0;
Duplicates	CHEMBL105723_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p7.sdf