CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104490_s0_p0 (4671)

Formula C₁₈H₂₃NO₂

MW 285.39

InChIKey LTDDEAYUWSDABD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

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 2.64

logP 2.6373

PSA 49.33

MR 84.3795

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.84111

PM7_Total_Energy_ev -3295.69676

PM7_Electronic_Energy_ev -25482.2088

PM7_Dipole_Debye 4.25338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 317.67

PM7_COSMO_Volue_cubic_ang 387.23

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 2.307596351835273

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

SMILES C(#CCNCC)CCC(=O)C(c1ccccc1)(C2CC2)O

Canonical_SMILES CCNCC#CCCC(=O)[C@](c1ccccc1)(C1CC1)O

InChI 1/C18H23NO2/c1-2-19-14-8-4-7-11-17(20)18(21,16-12-13-16)15-9-5-3-6-10-15/h3,5-6,9-10,16,19,21H,2,7,11-14H2,1H3

InChI_3D 1S/C18H23NO2/c1-2-19-14-8-4-7-11-17(20)18(21,16-12-13-16)15-9-5-3-6-10-15/h3,5-6,9-10,16,19,21H,2,7,11-14H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:13,17,3,1,4,5,14,2,6,7,16,10,11,15,8,12,9,18,19,20,21/E:(5,6)(9,10)(12,13)/rA:44cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10s11;;s1;s2;s9s14;s13;s8s9s12;s15s17;d9;s18;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s21;/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;.9865,5.6851,0;.344,6.4514,0;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;1.4195,5.9351,0;1.1577,5.2153,0;-.0887,6.7018,0;.6657,6.8342,0;-.4923,5.5976,0;-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 CHEMBL104490_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p0.sdf

Formula	C₁₈H₂₃NO₂
MW	285.39
InChIKey	LTDDEAYUWSDABD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
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	2.64
logP	2.6373
PSA	49.33
MR	84.3795
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.84111
PM7_Total_Energy_ev	-3295.69676
PM7_Electronic_Energy_ev	-25482.2088
PM7_Dipole_Debye	4.25338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	317.67
PM7_COSMO_Volue_cubic_ang	387.23
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	2.307596351835273
OPENEYE_Name	(1~{R})-1-cyclopropyl-7-(ethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCNCC)CCC(=O)C(c1ccccc1)(C2CC2)O
Canonical_SMILES	CCNCC#CCCC(=O)[C@](c1ccccc1)(C1CC1)O
InChI	1/C18H23NO2/c1-2-19-14-8-4-7-11-17(20)18(21,16-12-13-16)15-9-5-3-6-10-15/h3,5-6,9-10,16,19,21H,2,7,11-14H2,1H3
InChI_3D	1S/C18H23NO2/c1-2-19-14-8-4-7-11-17(20)18(21,16-12-13-16)15-9-5-3-6-10-15/h3,5-6,9-10,16,19,21H,2,7,11-14H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:13,17,3,1,4,5,14,2,6,7,16,10,11,15,8,12,9,18,19,20,21/E:(5,6)(9,10)(12,13)/rA:44cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10s11;;s1;s2;s9s14;s13;s8s9s12;s15s17;d9;s18;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s21;/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;.9865,5.6851,0;.344,6.4514,0;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;1.4195,5.9351,0;1.1577,5.2153,0;-.0887,6.7018,0;.6657,6.8342,0;-.4923,5.5976,0;-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	CHEMBL104490_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p0.sdf