CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110878_p7 (11783)

Formula C₂₂H₂₄NO₅

MW 382.44

InChIKey BIRCIGHPNQZUTP-MXKFUZPCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.5842

PSA 93.56

MR 105.836

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.68367

PM7_Total_Energy_ev -4689.52421

PM7_Electronic_Energy_ev -37153.98762

PM7_Dipole_Debye 20.50873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.995

PM7_LUMO_Energy_ev 0.727

PM7_COSMO_Area_square_ang 415.82

PM7_COSMO_Volue_cubic_ang 475.67

PM7_Electron_Affinity_ev -0.727

PM7_Ionization_Energy_ev 4.995

PM7_Energy_Gap_ev 5.722

PM7_Global_Hardness_ev 2.861

PM7_Global_Softness_ev 0.3495281370150297

PM7_Chemical_Potential_ev -2.134

PM7_Electronigativity_ev 2.134

PM7_Back_Donation_Energy_ev -0.71525

PM7_Electrophilicity_ev 0.7958678783642084

OPENEYE_Name (2~{E})-2-[(2-methoxy-4,5-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-7-(3-pyridyl)heptanoate

SMILES c1cc(cnc1)CCCCCC(=CC2=C(C(=O)C(=C(C2=O)C)C)OC)C(=O)[O-]

Canonical_SMILES COC1=C(/C=C(/C(=O)O)CCCCCc2cccnc2)C(=O)C(=C(C1=O)C)C

InChI 1/C22H25NO5/c1-14-15(2)20(25)21(28-3)18(19(14)24)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/p-1/fC22H24NO5/q-1

InChI_3D 1S/C22H25NO5/c1-14-15(2)20(25)21(28-3)18(19(14)24)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/b17-12+

AuxInfo 1/1/N:15,16,17,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,23,24,25,26,27,28/E:(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d7;d6;s6s7;s8s9;s6;w12;s13;s7;s8;;s5;s13;s18;s19;s20s21;d3s4;d10;d11;d14;s14;s9s17;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.5721,-4.3872,0;9.3071,-4.3872,0;9.3071,-5.3924,0;7.5721,-5.3924,0;8.4396,-3.8897,0;8.4396,-5.9001,0;6.0578,-3.51,0;6.0593,-2.51,0;6.926,-2.0113,0;10.1724,-3.886,0;10.1746,-5.8899,0;6.7017,-6.8899,0;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;8.4396,-2.8897,0;8.4396,-6.9001,0;6.9275,-1.0113,0;7.7913,-2.5125,0;6.7046,-5.8899,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6245,-3.7594,0;10.423,-4.3186,0;9.9218,-3.4533,0;10.6051,-3.6353,0;9.9259,-6.3236,0;10.4233,-5.4561,0;10.6084,-6.1386,0;7.2017,-6.8913,0;6.2017,-6.8884,0;6.7002,-7.3899,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.2128,-1.4389,0;3.714,-.5736,0;

Duplicates CHEMBL110878_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110878_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110878_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110878_p7.sdf

Formula	C₂₂H₂₄NO₅
MW	382.44
InChIKey	BIRCIGHPNQZUTP-MXKFUZPCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.5842
PSA	93.56
MR	105.836
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.68367
PM7_Total_Energy_ev	-4689.52421
PM7_Electronic_Energy_ev	-37153.98762
PM7_Dipole_Debye	20.50873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.995
PM7_LUMO_Energy_ev	0.727
PM7_COSMO_Area_square_ang	415.82
PM7_COSMO_Volue_cubic_ang	475.67
PM7_Electron_Affinity_ev	-0.727
PM7_Ionization_Energy_ev	4.995
PM7_Energy_Gap_ev	5.722
PM7_Global_Hardness_ev	2.861
PM7_Global_Softness_ev	0.3495281370150297
PM7_Chemical_Potential_ev	-2.134
PM7_Electronigativity_ev	2.134
PM7_Back_Donation_Energy_ev	-0.71525
PM7_Electrophilicity_ev	0.7958678783642084
OPENEYE_Name	(2~{E})-2-[(2-methoxy-4,5-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-7-(3-pyridyl)heptanoate
SMILES	c1cc(cnc1)CCCCCC(=CC2=C(C(=O)C(=C(C2=O)C)C)OC)C(=O)[O-]
Canonical_SMILES	COC1=C(/C=C(/C(=O)O)CCCCCc2cccnc2)C(=O)C(=C(C1=O)C)C
InChI	1/C22H25NO5/c1-14-15(2)20(25)21(28-3)18(19(14)24)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/p-1/fC22H24NO5/q-1
InChI_3D	1S/C22H25NO5/c1-14-15(2)20(25)21(28-3)18(19(14)24)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/b17-12+
AuxInfo	1/1/N:15,16,17,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,23,24,25,26,27,28/E:(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d7;d6;s6s7;s8s9;s6;w12;s13;s7;s8;;s5;s13;s18;s19;s20s21;d3s4;d10;d11;d14;s14;s9s17;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.5721,-4.3872,0;9.3071,-4.3872,0;9.3071,-5.3924,0;7.5721,-5.3924,0;8.4396,-3.8897,0;8.4396,-5.9001,0;6.0578,-3.51,0;6.0593,-2.51,0;6.926,-2.0113,0;10.1724,-3.886,0;10.1746,-5.8899,0;6.7017,-6.8899,0;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;8.4396,-2.8897,0;8.4396,-6.9001,0;6.9275,-1.0113,0;7.7913,-2.5125,0;6.7046,-5.8899,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6245,-3.7594,0;10.423,-4.3186,0;9.9218,-3.4533,0;10.6051,-3.6353,0;9.9259,-6.3236,0;10.4233,-5.4561,0;10.6084,-6.1386,0;7.2017,-6.8913,0;6.2017,-6.8884,0;6.7002,-7.3899,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.2128,-1.4389,0;3.714,-.5736,0;
Duplicates	CHEMBL110878_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110878_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110878_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110878_p7.sdf