CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104352_s0_p0 (4513)

Formula C₂₁H₂₉NO₂

MW 327.47

InChIKey IUNGTAONURCOTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 3.8076

PSA 49.33

MR 98.8005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.69833

PM7_Total_Energy_ev -3746.64417

PM7_Electronic_Energy_ev -30776.95418

PM7_Dipole_Debye 3.67461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 384.79

PM7_COSMO_Volue_cubic_ang 437.33

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 9.13

PM7_Global_Hardness_ev 4.565

PM7_Global_Softness_ev 0.21905805038335158

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -1.14125

PM7_Electrophilicity_ev 2.3428943044906902

OPENEYE_Name (1~{R})-1-cyclohexyl-7-(ethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one

SMILES C(#CCNCC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O

Canonical_SMILES CCNCC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O

InChI 1/C21H29NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,22,24H,2,4,8-10,14-17H2,1H3

InChI_3D 1S/C21H29NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,22,24H,2,4,8-10,14-17H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:16,20,3,10,1,4,5,11,12,17,2,6,7,13,14,19,18,8,15,9,21,22,23,24/E:(6,7)(8,9)(12,13)(14,15)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;s1;s2;s9s17;s16;s8s9s15;s18s20;d9;s21;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;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;-6,8.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;0,3.7604,0;-4,8.9566,0;-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;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;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;-5,9.4566,0;-5,8.4566,0;-3.75,9.3896,0;1.25,3.3274,0;

Duplicates CHEMBL104352_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p0.sdf

Formula	C₂₁H₂₉NO₂
MW	327.47
InChIKey	IUNGTAONURCOTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	3.8076
PSA	49.33
MR	98.8005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.69833
PM7_Total_Energy_ev	-3746.64417
PM7_Electronic_Energy_ev	-30776.95418
PM7_Dipole_Debye	3.67461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	384.79
PM7_COSMO_Volue_cubic_ang	437.33
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	9.13
PM7_Global_Hardness_ev	4.565
PM7_Global_Softness_ev	0.21905805038335158
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-1.14125
PM7_Electrophilicity_ev	2.3428943044906902
OPENEYE_Name	(1~{R})-1-cyclohexyl-7-(ethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCNCC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	CCNCC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O
InChI	1/C21H29NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,22,24H,2,4,8-10,14-17H2,1H3
InChI_3D	1S/C21H29NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,22,24H,2,4,8-10,14-17H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:16,20,3,10,1,4,5,11,12,17,2,6,7,13,14,19,18,8,15,9,21,22,23,24/E:(6,7)(8,9)(12,13)(14,15)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;s1;s2;s9s17;s16;s8s9s15;s18s20;d9;s21;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;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;-6,8.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;0,3.7604,0;-4,8.9566,0;-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;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;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;-5,9.4566,0;-5,8.4566,0;-3.75,9.3896,0;1.25,3.3274,0;
Duplicates	CHEMBL104352_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p0.sdf