CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181724 (97156)

Formula C₂₀H₂₂N₂O₄

MW 354.4

InChIKey WZZGVUSWZMBPPL-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.0496

PSA 99.86

MR 105.513

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.93467

PM7_Total_Energy_ev -4307.76817

PM7_Electronic_Energy_ev -35215.74713

PM7_Dipole_Debye 3.73525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -2.405

PM7_COSMO_Area_square_ang 355.73

PM7_COSMO_Volue_cubic_ang 424.88

PM7_Electron_Affinity_ev 2.405

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -5.99

PM7_Electronigativity_ev 5.99

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 5.004198047419805

OPENEYE_Name 3,7-dimethyl-4,6-dipropyl-1,9-dihydropyrido[3,2-g]quinoline-2,5,8,10-tetrone

SMILES c12c(c(c(=O)[nH]c1C(=O)c3c(c(c(c(=O)[nH]3)C)CCC)C2=O)C)CCC

Canonical_SMILES CCCc1c(C)c(=O)[nH]c2c1c(=O)c1c(c2=O)[nH]c(=O)c(c1CCC)C

InChI 1/C20H22N2O4/c1-5-7-11-9(3)19(25)21-15-13(11)17(23)14-12(8-6-2)10(4)20(26)22-16(14)18(15)24/h5-8H2,1-4H3,(H,21,25)(H,22,26)/f/h21-22H

InChI_3D 1S/C20H22N2O4/c1-5-7-11-9(3)19(25)21-15-13(11)17(23)14-12(8-6-2)10(4)20(26)22-16(14)18(15)24/h5-8H2,1-4H3,(H,21,25)(H,22,26)

AuxInfo 1/1/N:15,16,13,14,19,20,17,18,5,6,3,4,1,2,7,8,9,10,11,12,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)/gE:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d3;d4;d1;d2;s1s2;s7s8;s5;s6;s5;s6;;;s3;s4;s15s17;s16s18;s7s11;s8s12;d9;d10;d11;d12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:1.7371,0,0;3.4738,-.0003,0;.8679,-.4978,0;4.3422,-.5013,0;;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;0,1.0056,0;5.2154,1.0084,0;-.8653,-.5012,0;6.0813,-.5006,0;.8669,-3.4978,0;4.3391,-3.5013,0;.8676,-1.4978,0;4.3412,-1.5013,0;.8673,-2.4978,0;4.3401,-2.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6028,-1.4989,0;2.5985,2.5123,0;-.8675,1.5031,0;6.0817,1.5078,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;6.3318,-.0678,0;5.8309,-.9333,0;6.5141,-.751,0;.3669,-3.4976,0;1.3669,-3.498,0;.8668,-3.9978,0;4.8391,-3.5018,0;3.8391,-3.5008,0;4.3386,-4.0013,0;1.3676,-1.498,0;.3676,-1.4976,0;4.8412,-1.5018,0;3.8412,-1.5008,0;.3673,-2.4976,0;1.3673,-2.498,0;3.8401,-2.5008,0;4.8401,-2.5018,0;.8679,2.0134,0;4.3406,2.0149,0;

Duplicates ChEBI181724

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181724.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181724.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181724.sdf

Formula	C₂₀H₂₂N₂O₄
MW	354.4
InChIKey	WZZGVUSWZMBPPL-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.0496
PSA	99.86
MR	105.513
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.93467
PM7_Total_Energy_ev	-4307.76817
PM7_Electronic_Energy_ev	-35215.74713
PM7_Dipole_Debye	3.73525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-2.405
PM7_COSMO_Area_square_ang	355.73
PM7_COSMO_Volue_cubic_ang	424.88
PM7_Electron_Affinity_ev	2.405
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-5.99
PM7_Electronigativity_ev	5.99
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	5.004198047419805
OPENEYE_Name	3,7-dimethyl-4,6-dipropyl-1,9-dihydropyrido[3,2-g]quinoline-2,5,8,10-tetrone
SMILES	c12c(c(c(=O)[nH]c1C(=O)c3c(c(c(c(=O)[nH]3)C)CCC)C2=O)C)CCC
Canonical_SMILES	CCCc1c(C)c(=O)[nH]c2c1c(=O)c1c(c2=O)[nH]c(=O)c(c1CCC)C
InChI	1/C20H22N2O4/c1-5-7-11-9(3)19(25)21-15-13(11)17(23)14-12(8-6-2)10(4)20(26)22-16(14)18(15)24/h5-8H2,1-4H3,(H,21,25)(H,22,26)/f/h21-22H
InChI_3D	1S/C20H22N2O4/c1-5-7-11-9(3)19(25)21-15-13(11)17(23)14-12(8-6-2)10(4)20(26)22-16(14)18(15)24/h5-8H2,1-4H3,(H,21,25)(H,22,26)
AuxInfo	1/1/N:15,16,13,14,19,20,17,18,5,6,3,4,1,2,7,8,9,10,11,12,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(25,26)/gE:(1,2)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d3;d4;d1;d2;s1s2;s7s8;s5;s6;s5;s6;;;s3;s4;s15s17;s16s18;s7s11;s8s12;d9;d10;d11;d12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:1.7371,0,0;3.4738,-.0003,0;.8679,-.4978,0;4.3422,-.5013,0;;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;0,1.0056,0;5.2154,1.0084,0;-.8653,-.5012,0;6.0813,-.5006,0;.8669,-3.4978,0;4.3391,-3.5013,0;.8676,-1.4978,0;4.3412,-1.5013,0;.8673,-2.4978,0;4.3401,-2.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6028,-1.4989,0;2.5985,2.5123,0;-.8675,1.5031,0;6.0817,1.5078,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;6.3318,-.0678,0;5.8309,-.9333,0;6.5141,-.751,0;.3669,-3.4976,0;1.3669,-3.498,0;.8668,-3.9978,0;4.8391,-3.5018,0;3.8391,-3.5008,0;4.3386,-4.0013,0;1.3676,-1.498,0;.3676,-1.4976,0;4.8412,-1.5018,0;3.8412,-1.5008,0;.3673,-2.4976,0;1.3673,-2.498,0;3.8401,-2.5008,0;4.8401,-2.5018,0;.8679,2.0134,0;4.3406,2.0149,0;
Duplicates	ChEBI181724
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181724.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181724.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181724.sdf