CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102761_s0_p0 (2883)

Formula C₁₉H₂₅NO₂

MW 299.41

InChIKey GOGZCNTWJQKPIH-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 8

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 3.19

logP 2.5886

PSA 40.54

MR 89.0208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.71751

PM7_Total_Energy_ev -3445.51241

PM7_Electronic_Energy_ev -27719.02503

PM7_Dipole_Debye 1.86631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 329.27

PM7_COSMO_Volue_cubic_ang 403.48

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.1987504543905487

OPENEYE_Name (1~{S})-7-(dimethylamino)-1-hydroxy-1-(1-methylcyclopropyl)-1-phenyl-hept-5-yn-2-one

SMILES C(#CCN(C)C)CCC(=O)C(c1ccccc1)(C2(CC2)C)O

Canonical_SMILES CN(CC#CCCC(=O)[C@](C1(C)CC1)(c1ccccc1)O)C

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

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

AuxInfo 1/0/N:13,14,15,3,1,4,5,16,2,6,7,18,10,11,17,8,9,12,19,20,21,22/E:(2,3)(6,7)(10,11)(13,14)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10s11;s12;;;s1;s2;s9s16;s8s9s12;s14s15s17;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:2.5,1.1623,0;3,.2963,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;.344,6.4514,0;.9865,5.6851,0;0,5.5104,0;-1.7232,5.8155,0;5,-1.4358,0;3.5,-2.3018,0;2,2.0283,0;3.5,-.5697,0;1.5,2.8944,0;0,3.7604,0;4,-1.4358,0;1.5,4.6264,0;-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;.6657,6.8342,0;-.0887,6.7018,0;1.1577,5.2153,0;1.4195,5.9351,0;-1.636,6.3079,0;-1.8104,5.3232,0;-2.2155,5.9027,0;5,-.9358,0;5,-1.9358,0;5.5,-1.4358,0;3.933,-2.5518,0;3.067,-2.0518,0;3.25,-2.7348,0;1.567,1.7783,0;2.433,2.2783,0;3.933,-.3197,0;3.067,-.8197,0;1.933,3.1444,0;1.067,2.6444,0;-1.25,3.3274,0;

Duplicates CHEMBL102761_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p0.sdf

Formula	C₁₉H₂₅NO₂
MW	299.41
InChIKey	GOGZCNTWJQKPIH-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	8
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	3.19
logP	2.5886
PSA	40.54
MR	89.0208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.71751
PM7_Total_Energy_ev	-3445.51241
PM7_Electronic_Energy_ev	-27719.02503
PM7_Dipole_Debye	1.86631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	329.27
PM7_COSMO_Volue_cubic_ang	403.48
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.1987504543905487
OPENEYE_Name	(1~{S})-7-(dimethylamino)-1-hydroxy-1-(1-methylcyclopropyl)-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(C)C)CCC(=O)C(c1ccccc1)(C2(CC2)C)O
Canonical_SMILES	CN(CC#CCCC(=O)[C@](C1(C)CC1)(c1ccccc1)O)C
InChI	1/C19H25NO2/c1-18(13-14-18)19(22,16-10-6-4-7-11-16)17(21)12-8-5-9-15-20(2)3/h4,6-7,10-11,22H,8,12-15H2,1-3H3
InChI_3D	1S/C19H25NO2/c1-18(13-14-18)19(22,16-10-6-4-7-11-16)17(21)12-8-5-9-15-20(2)3/h4,6-7,10-11,22H,8,12-15H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:13,14,15,3,1,4,5,16,2,6,7,18,10,11,17,8,9,12,19,20,21,22/E:(2,3)(6,7)(10,11)(13,14)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10s11;s12;;;s1;s2;s9s16;s8s9s12;s14s15s17;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:2.5,1.1623,0;3,.2963,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;.344,6.4514,0;.9865,5.6851,0;0,5.5104,0;-1.7232,5.8155,0;5,-1.4358,0;3.5,-2.3018,0;2,2.0283,0;3.5,-.5697,0;1.5,2.8944,0;0,3.7604,0;4,-1.4358,0;1.5,4.6264,0;-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;.6657,6.8342,0;-.0887,6.7018,0;1.1577,5.2153,0;1.4195,5.9351,0;-1.636,6.3079,0;-1.8104,5.3232,0;-2.2155,5.9027,0;5,-.9358,0;5,-1.9358,0;5.5,-1.4358,0;3.933,-2.5518,0;3.067,-2.0518,0;3.25,-2.7348,0;1.567,1.7783,0;2.433,2.2783,0;3.933,-.3197,0;3.067,-.8197,0;1.933,3.1444,0;1.067,2.6444,0;-1.25,3.3274,0;
Duplicates	CHEMBL102761_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p0.sdf