CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108963 (9594)

Formula C₂₂H₂₇NO₅

MW 385.46

InChIKey KHMRSIZVGQIOKW-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 4.3893

PSA 99.88

MR 109.899

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.97725

PM7_Total_Energy_ev -4729.47913

PM7_Electronic_Energy_ev -39146.50176

PM7_Dipole_Debye 4.01956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 407.52

PM7_COSMO_Volue_cubic_ang 485.5

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.691594069032572

OPENEYE_Name (2~{E})-2-[(2,5-dihydroxy-4-methoxy-3,6-dimethyl-phenyl)methylene]-7-(3-pyridyl)heptanoic acid

SMILES c1cc(cnc1)CCCCCC(=Cc2c(c(c(c(c2O)C)OC)O)C)C(=O)O

Canonical_SMILES COc1c(O)c(C)c(c(c1C)O)/C=C(/C(=O)O)CCCCCc1cccnc1

InChI 1/C22H27NO5/c1-14-18(19(24)15(2)21(28-3)20(14)25)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13,24-25H,4-6,8,10H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H27NO5/c1-14-18(19(24)15(2)21(28-3)20(14)25)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13,24-25H,4-6,8,10H2,1-3H3,(H,26,27)/b17-12+

AuxInfo 1/1/N:15,16,17,22,20,21,1,18,2,19,3,12,4,7,8,6,13,5,9,10,11,14,23,25,26,24,27,28/E:(26,27)/F:15,16,17,22,20,21,1,18,2,19,3,12,4,7,8,6,13,5,9,10,11,14,23,25,26,27,24,28/rA:55nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d5;;s5d8;s7;s8d10;s5;w12;s13;s7;s8;;s6;s13;s18;s19;s20s21;d3s4;d14;s9;s10;s14;s11s17;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;8.4403,-2.8885,0;.8675,.4975,0;9.3056,-2.3872,0;9.3058,-4.3924,0;8.436,-3.8885,0;10.1754,-2.8911,0;10.1799,-3.8962,0;6.926,-2.0113,0;6.0593,-2.51,0;6.0578,-3.51,0;9.3056,-1.3872,0;9.3014,-5.3924,0;11.912,-3.8987,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;0,2.0104,0;6.9231,-4.0113,0;7.5685,-4.386,0;11.0407,-2.3898,0;5.1911,-4.0088,0;11.0452,-4.3975,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9268,-1.5113,0;8.8056,-1.3872,0;9.8056,-1.3872,0;9.3056,-.8872,0;9.8014,-5.3946,0;8.8014,-5.3902,0;9.2992,-5.8924,0;11.6626,-3.4653,0;12.1613,-4.3321,0;12.3453,-3.6494,0;1.9834,.4289,0;1.4822,-.4364,0;4.9434,-2.4414,0;5.4446,-1.5761,0;2.8487,-.0724,0;2.3475,-.9377,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.714,-.5736,0;3.2128,-1.4389,0;7.567,-4.886,0;11.04,-1.8898,0;5.1904,-4.5088,0;

Duplicates CHEMBL108963

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108963.sdf

Formula	C₂₂H₂₇NO₅
MW	385.46
InChIKey	KHMRSIZVGQIOKW-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	4.3893
PSA	99.88
MR	109.899
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.97725
PM7_Total_Energy_ev	-4729.47913
PM7_Electronic_Energy_ev	-39146.50176
PM7_Dipole_Debye	4.01956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	407.52
PM7_COSMO_Volue_cubic_ang	485.5
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.691594069032572
OPENEYE_Name	(2~{E})-2-[(2,5-dihydroxy-4-methoxy-3,6-dimethyl-phenyl)methylene]-7-(3-pyridyl)heptanoic acid
SMILES	c1cc(cnc1)CCCCCC(=Cc2c(c(c(c(c2O)C)OC)O)C)C(=O)O
Canonical_SMILES	COc1c(O)c(C)c(c(c1C)O)/C=C(/C(=O)O)CCCCCc1cccnc1
InChI	1/C22H27NO5/c1-14-18(19(24)15(2)21(28-3)20(14)25)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13,24-25H,4-6,8,10H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H27NO5/c1-14-18(19(24)15(2)21(28-3)20(14)25)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13,24-25H,4-6,8,10H2,1-3H3,(H,26,27)/b17-12+
AuxInfo	1/1/N:15,16,17,22,20,21,1,18,2,19,3,12,4,7,8,6,13,5,9,10,11,14,23,25,26,24,27,28/E:(26,27)/F:15,16,17,22,20,21,1,18,2,19,3,12,4,7,8,6,13,5,9,10,11,14,23,25,26,27,24,28/rA:55nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d5;;s5d8;s7;s8d10;s5;w12;s13;s7;s8;;s6;s13;s18;s19;s20s21;d3s4;d14;s9;s10;s14;s11s17;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;8.4403,-2.8885,0;.8675,.4975,0;9.3056,-2.3872,0;9.3058,-4.3924,0;8.436,-3.8885,0;10.1754,-2.8911,0;10.1799,-3.8962,0;6.926,-2.0113,0;6.0593,-2.51,0;6.0578,-3.51,0;9.3056,-1.3872,0;9.3014,-5.3924,0;11.912,-3.8987,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;0,2.0104,0;6.9231,-4.0113,0;7.5685,-4.386,0;11.0407,-2.3898,0;5.1911,-4.0088,0;11.0452,-4.3975,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9268,-1.5113,0;8.8056,-1.3872,0;9.8056,-1.3872,0;9.3056,-.8872,0;9.8014,-5.3946,0;8.8014,-5.3902,0;9.2992,-5.8924,0;11.6626,-3.4653,0;12.1613,-4.3321,0;12.3453,-3.6494,0;1.9834,.4289,0;1.4822,-.4364,0;4.9434,-2.4414,0;5.4446,-1.5761,0;2.8487,-.0724,0;2.3475,-.9377,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.714,-.5736,0;3.2128,-1.4389,0;7.567,-4.886,0;11.04,-1.8898,0;5.1904,-4.5088,0;
Duplicates	CHEMBL108963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108963.sdf