CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102761_s0_p7 (2884)

Formula C₁₉H₂₆NO₂

MW 300.42

InChIKey GOGZCNTWJQKPIH-YUYFKFMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 1.1715

PSA 41.74

MR 90.2785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.74826

PM7_Total_Energy_ev -3452.73455

PM7_Electronic_Energy_ev -28573.50839

PM7_Dipole_Debye 16.22837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.064

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 330.05

PM7_COSMO_Volue_cubic_ang 410.7

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 12.064

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -7.981

PM7_Electronigativity_ev 7.981

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 7.8001911584619155

OPENEYE_Name [(7~{S})-7-hydroxy-7-(1-methylcyclopropyl)-6-oxo-7-phenyl-hept-2-ynyl]-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C2(CC2)C)O

Canonical_SMILES O=C([C@](C1(C)CC1)(c1ccccc1)O)CCC#CC[NH+](C)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/p+1/fC19H26NO2/h20H/q+1

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/p+1/t19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-4.866,-.9358,0;-4.5,-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;-2.2155,5.9027,0;-1.8104,5.3232,0;-5.116,-1.3688,0;-4.616,-.5027,0;-5.299,-.6858,0;-4.933,-2.0518,0;-4.067,-2.5518,0;-4.75,-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;-3.567,-1.6858,0;

Duplicates CHEMBL102761_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p7.sdf

Formula	C₁₉H₂₆NO₂
MW	300.42
InChIKey	GOGZCNTWJQKPIH-YUYFKFMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	1.1715
PSA	41.74
MR	90.2785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.74826
PM7_Total_Energy_ev	-3452.73455
PM7_Electronic_Energy_ev	-28573.50839
PM7_Dipole_Debye	16.22837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.064
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	330.05
PM7_COSMO_Volue_cubic_ang	410.7
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	12.064
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-7.981
PM7_Electronigativity_ev	7.981
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	7.8001911584619155
OPENEYE_Name	[(7~{S})-7-hydroxy-7-(1-methylcyclopropyl)-6-oxo-7-phenyl-hept-2-ynyl]-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C2(CC2)C)O
Canonical_SMILES	O=C([C@](C1(C)CC1)(c1ccccc1)O)CCC#CC[NH+](C)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/p+1/fC19H26NO2/h20H/q+1
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/p+1/t19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-4.866,-.9358,0;-4.5,-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;-2.2155,5.9027,0;-1.8104,5.3232,0;-5.116,-1.3688,0;-4.616,-.5027,0;-5.299,-.6858,0;-4.933,-2.0518,0;-4.067,-2.5518,0;-4.75,-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;-3.567,-1.6858,0;
Duplicates	CHEMBL102761_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102761_s0_p7.sdf