CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104490_s0_p7 (4672)

Formula C₁₈H₂₄NO₂

MW 286.39

InChIKey LTDDEAYUWSDABD-MKHUOFSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 1.2202

PSA 53.91

MR 85.6372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.43811

PM7_Total_Energy_ev -3303.08098

PM7_Electronic_Energy_ev -26850.04779

PM7_Dipole_Debye 7.48756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.613

PM7_LUMO_Energy_ev -3.466

PM7_COSMO_Area_square_ang 304.27

PM7_COSMO_Volue_cubic_ang 386.98

PM7_Electron_Affinity_ev 3.466

PM7_Ionization_Energy_ev 12.613

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev -8.0395

PM7_Electronigativity_ev 8.0395

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 7.066093828577675

OPENEYE_Name [(7~{R})-7-cyclopropyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-ammonium

SMILES C(#CC[NH2+]CC)CCC(=O)C(c1ccccc1)(C2CC2)O

Canonical_SMILES CC[NH2+]CC#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/p+1/fC18H24NO2/h19H/q+1

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/p+1/t18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;5,10.6886,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;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;-1.4196,5.9351,0;-1.1577,5.2153,0;.0887,6.7018,0;-.6657,6.8342,0;.4923,5.5976,0;5.433,10.4386,0;4.567,10.9386,0;5.25,11.1216,0;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;4.067,10.0726,0;4.933,9.5726,0;4.433,8.7066,0;-1.25,3.3274,0;3.567,9.2066,0;

Duplicates CHEMBL104490_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p7.sdf

Formula	C₁₈H₂₄NO₂
MW	286.39
InChIKey	LTDDEAYUWSDABD-MKHUOFSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	1.2202
PSA	53.91
MR	85.6372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.43811
PM7_Total_Energy_ev	-3303.08098
PM7_Electronic_Energy_ev	-26850.04779
PM7_Dipole_Debye	7.48756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.613
PM7_LUMO_Energy_ev	-3.466
PM7_COSMO_Area_square_ang	304.27
PM7_COSMO_Volue_cubic_ang	386.98
PM7_Electron_Affinity_ev	3.466
PM7_Ionization_Energy_ev	12.613
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	-8.0395
PM7_Electronigativity_ev	8.0395
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	7.066093828577675
OPENEYE_Name	[(7~{R})-7-cyclopropyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-ammonium
SMILES	C(#CC[NH2+]CC)CCC(=O)C(c1ccccc1)(C2CC2)O
Canonical_SMILES	CC[NH2+]CC#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/p+1/fC18H24NO2/h19H/q+1
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/p+1/t18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;5,10.6886,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;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;-1.4196,5.9351,0;-1.1577,5.2153,0;.0887,6.7018,0;-.6657,6.8342,0;.4923,5.5976,0;5.433,10.4386,0;4.567,10.9386,0;5.25,11.1216,0;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;4.067,10.0726,0;4.933,9.5726,0;4.433,8.7066,0;-1.25,3.3274,0;3.567,9.2066,0;
Duplicates	CHEMBL104490_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104490_s0_p7.sdf