CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105723_s0_p0 (5936)

Formula C₂₅H₃₃NO₂

MW 379.54

InChIKey PBHSUQPLHKTOFK-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 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 4.718

PSA 40.54

MR 115.765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.20645

PM7_Total_Energy_ev -4293.07019

PM7_Electronic_Energy_ev -38560.59835

PM7_Dipole_Debye 4.48626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 423.87

PM7_COSMO_Volue_cubic_ang 507.06

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.808

PM7_Global_Hardness_ev 4.404

PM7_Global_Softness_ev 0.22706630336058128

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -1.101

PM7_Electrophilicity_ev 2.2593688692098093

OPENEYE_Name (1~{R})-1-cyclohexyl-4-[4-[(dimethylamino)methyl]phenyl]-1-hydroxy-1-phenyl-butan-2-one

SMILES c1ccc(cc1)C(C(=O)CCc2ccc(cc2)CN(C)C)(C3CCCCC3)O

Canonical_SMILES CN(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

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/t25-/m0/s1

AuxInfo 1/0/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)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.8802,10.4811,0;-4.3802,11.3471,0;-2,5.4925,0;-4.3802,9.6151,0;-1.5,4.6264,0;0,3.7604,0;-4.8802,10.4811,0;-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;-5.8802,9.9811,0;-5.8802,10.9811,0;-6.3802,10.4811,0;-4.8132,11.5971,0;-3.9472,11.0971,0;-4.1302,11.7801,0;-1.567,5.7425,0;-2.433,5.2425,0;-4.8132,9.3651,0;-3.9472,9.8651,0;-1.933,4.3764,0;-1.067,4.8764,0;1.25,3.3274,0;

Duplicates CHEMBL105723_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p0.sdf

Formula	C₂₅H₃₃NO₂
MW	379.54
InChIKey	PBHSUQPLHKTOFK-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	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	4.718
PSA	40.54
MR	115.765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.20645
PM7_Total_Energy_ev	-4293.07019
PM7_Electronic_Energy_ev	-38560.59835
PM7_Dipole_Debye	4.48626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	423.87
PM7_COSMO_Volue_cubic_ang	507.06
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.808
PM7_Global_Hardness_ev	4.404
PM7_Global_Softness_ev	0.22706630336058128
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-1.101
PM7_Electrophilicity_ev	2.2593688692098093
OPENEYE_Name	(1~{R})-1-cyclohexyl-4-[4-[(dimethylamino)methyl]phenyl]-1-hydroxy-1-phenyl-butan-2-one
SMILES	c1ccc(cc1)C(C(=O)CCc2ccc(cc2)CN(C)C)(C3CCCCC3)O
Canonical_SMILES	CN(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
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/t25-/m0/s1
AuxInfo	1/0/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)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.8802,10.4811,0;-4.3802,11.3471,0;-2,5.4925,0;-4.3802,9.6151,0;-1.5,4.6264,0;0,3.7604,0;-4.8802,10.4811,0;-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;-5.8802,9.9811,0;-5.8802,10.9811,0;-6.3802,10.4811,0;-4.8132,11.5971,0;-3.9472,11.0971,0;-4.1302,11.7801,0;-1.567,5.7425,0;-2.433,5.2425,0;-4.8132,9.3651,0;-3.9472,9.8651,0;-1.933,4.3764,0;-1.067,4.8764,0;1.25,3.3274,0;
Duplicates	CHEMBL105723_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105723_s0_p0.sdf