CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105309_s0_p0 (5506)

Formula C₁₉H₂₅NO₂

MW 299.41

InChIKey YICLVEKGQLLDRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 3.02

logP 2.5886

PSA 40.54

MR 89.2808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.4855

PM7_Total_Energy_ev -3445.47401

PM7_Electronic_Energy_ev -27665.10294

PM7_Dipole_Debye 3.01983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev 0.218

PM7_COSMO_Area_square_ang 331.09

PM7_COSMO_Volue_cubic_ang 409.94

PM7_Electron_Affinity_ev -0.218

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 2.047257079646018

OPENEYE_Name (1~{R})-1-cyclopropyl-7-[ethyl(methyl)amino]-1-hydroxy-1-phenyl-hept-5-yn-2-one

SMILES C(#CCN(C)CC)CCC(=O)C(c1ccccc1)(C2CC2)O

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

InChI 1/C19H25NO2/c1-3-20(2)15-9-5-8-12-18(21)19(22,17-13-14-17)16-10-6-4-7-11-16/h4,6-7,10-11,17,22H,3,8,12-15H2,1-2H3

InChI_3D 1S/C19H25NO2/c1-3-20(2)15-9-5-8-12-18(21)19(22,17-13-14-17)16-10-6-4-7-11-16/h4,6-7,10-11,17,22H,3,8,12-15H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:13,14,18,3,1,4,5,15,2,6,7,17,10,11,16,8,12,9,19,20,21,22/E:(6,7)(10,11)(13,14)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10s11;;;s1;s2;s9s15;s13;s8s9s12;s14s16s18;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/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;-3.5,9.8226,0;-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;-3.933,10.0726,0;-3.067,9.5726,0;-3.25,10.2556,0;-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;1.25,3.3274,0;

Duplicates CHEMBL105309_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105309_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105309_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105309_s0_p0.sdf

Formula	C₁₉H₂₅NO₂
MW	299.41
InChIKey	YICLVEKGQLLDRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	3.02
logP	2.5886
PSA	40.54
MR	89.2808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.4855
PM7_Total_Energy_ev	-3445.47401
PM7_Electronic_Energy_ev	-27665.10294
PM7_Dipole_Debye	3.01983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	0.218
PM7_COSMO_Area_square_ang	331.09
PM7_COSMO_Volue_cubic_ang	409.94
PM7_Electron_Affinity_ev	-0.218
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	2.047257079646018
OPENEYE_Name	(1~{R})-1-cyclopropyl-7-[ethyl(methyl)amino]-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(C)CC)CCC(=O)C(c1ccccc1)(C2CC2)O
Canonical_SMILES	CCN(CC#CCCC(=O)[C@](c1ccccc1)(C1CC1)O)C
InChI	1/C19H25NO2/c1-3-20(2)15-9-5-8-12-18(21)19(22,17-13-14-17)16-10-6-4-7-11-16/h4,6-7,10-11,17,22H,3,8,12-15H2,1-2H3
InChI_3D	1S/C19H25NO2/c1-3-20(2)15-9-5-8-12-18(21)19(22,17-13-14-17)16-10-6-4-7-11-16/h4,6-7,10-11,17,22H,3,8,12-15H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:13,14,18,3,1,4,5,15,2,6,7,17,10,11,16,8,12,9,19,20,21,22/E:(6,7)(10,11)(13,14)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10s11;;;s1;s2;s9s15;s13;s8s9s12;s14s16s18;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/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;-3.5,9.8226,0;-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;-3.933,10.0726,0;-3.067,9.5726,0;-3.25,10.2556,0;-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;1.25,3.3274,0;
Duplicates	CHEMBL105309_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105309_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105309_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105309_s0_p0.sdf