CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190099 (104193)

Formula C₂₆H₃₄N₂O₃

MW 422.57

InChIKey YGNQQLUXHGNAEG-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 5.2898

PSA 60.33

MR 125.145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.11988

PM7_Total_Energy_ev -4911.99568

PM7_Electronic_Energy_ev -46057.94769

PM7_Dipole_Debye 6.84276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 435.22

PM7_COSMO_Volue_cubic_ang 525.97

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.766269191791234

OPENEYE_Name ~{N}-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-quinoline-3-carboxamide

SMILES c1cc2c(c(c1)OC)n(cc(c2=O)C(=O)NC34CC5CC(C3)CC(C5)C4)CCCCC

Canonical_SMILES CCCCCn1cc(C(=O)N[C@]23C[C@H]4C[C@@H](C3)C[C@@H](C2)C4)c(=O)c2c1c(OC)ccc2

InChI 1/C26H34N2O3/c1-3-4-5-9-28-16-21(24(29)20-7-6-8-22(31-2)23(20)28)25(30)27-26-13-17-10-18(14-26)12-19(11-17)15-26/h6-8,16-19H,3-5,9-15H2,1-2H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H34N2O3/c1-3-4-5-9-28-16-21(24(29)20-7-6-8-22(31-2)23(20)28)25(30)27-26-13-17-10-18(14-26)12-19(11-17)15-26/h6-8,16-19H,3-5,9-15H2,1-2H3,(H,27,30)/t17-,18+,19-,26-

AuxInfo 1/1/N:21,22,23,24,25,1,2,3,26,11,12,13,14,15,16,7,17,18,19,4,9,6,5,8,10,20,28,27,29,30,31/E:(10,11,12)(13,14,15)(17,18,19)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;d7s8;s9;;;;;;;s11s12s14;s11s13s15;s12s13s16;s14s15s16;;;s21;s23;s24;s25;s5s7s26;s10s20;d8;d10;s6s22;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;7.2189,-3.1997,0;8.2961,-1.4444,0;7.5886,-1.3633,0;6.4826,-1.5852,0;5.9079,-1.5177,0;6.9064,.1489,0;7.471,-2.1253,0;6.8362,-2.022,0;7.8504,-.3797,0;6.0757,-.5219,0;2.6271,6.5125,0;.0047,3.0185,0;2.6242,5.5125,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;7.6392,-3.4706,0;6.8228,-3.5048,0;8.7363,-1.2072,0;8.5752,-1.8593,0;8.0875,-1.3302,0;7.7799,-1.8253,0;6.3776,-2.074,0;5.9841,-1.6236,0;5.719,-1.9806,0;5.427,-1.3809,0;6.5455,.495,0;7.2039,.5507,0;7.8957,-2.389,0;6.4517,-2.3417,0;8.2235,-.0468,0;3.1271,6.511,0;2.1271,6.5139,0;2.6285,7.0125,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;2.1242,5.5139,0;3.1242,5.511,0;2.1212,4.5139,0;3.1212,4.511,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;5.2153,.483,0;

Duplicates ChEBI190099

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190099.sdf

Formula	C₂₆H₃₄N₂O₃
MW	422.57
InChIKey	YGNQQLUXHGNAEG-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	5.2898
PSA	60.33
MR	125.145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.11988
PM7_Total_Energy_ev	-4911.99568
PM7_Electronic_Energy_ev	-46057.94769
PM7_Dipole_Debye	6.84276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	435.22
PM7_COSMO_Volue_cubic_ang	525.97
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.766269191791234
OPENEYE_Name	~{N}-(1-adamantyl)-8-methoxy-4-oxo-1-pentyl-quinoline-3-carboxamide
SMILES	c1cc2c(c(c1)OC)n(cc(c2=O)C(=O)NC34CC5CC(C3)CC(C5)C4)CCCCC
Canonical_SMILES	CCCCCn1cc(C(=O)N[C@]23C[C@H]4C[C@@H](C3)C[C@@H](C2)C4)c(=O)c2c1c(OC)ccc2
InChI	1/C26H34N2O3/c1-3-4-5-9-28-16-21(24(29)20-7-6-8-22(31-2)23(20)28)25(30)27-26-13-17-10-18(14-26)12-19(11-17)15-26/h6-8,16-19H,3-5,9-15H2,1-2H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H34N2O3/c1-3-4-5-9-28-16-21(24(29)20-7-6-8-22(31-2)23(20)28)25(30)27-26-13-17-10-18(14-26)12-19(11-17)15-26/h6-8,16-19H,3-5,9-15H2,1-2H3,(H,27,30)/t17-,18+,19-,26-
AuxInfo	1/1/N:21,22,23,24,25,1,2,3,26,11,12,13,14,15,16,7,17,18,19,4,9,6,5,8,10,20,28,27,29,30,31/E:(10,11,12)(13,14,15)(17,18,19)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;d7s8;s9;;;;;;;s11s12s14;s11s13s15;s12s13s16;s14s15s16;;;s21;s23;s24;s25;s5s7s26;s10s20;d8;d10;s6s22;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;7.2189,-3.1997,0;8.2961,-1.4444,0;7.5886,-1.3633,0;6.4826,-1.5852,0;5.9079,-1.5177,0;6.9064,.1489,0;7.471,-2.1253,0;6.8362,-2.022,0;7.8504,-.3797,0;6.0757,-.5219,0;2.6271,6.5125,0;.0047,3.0185,0;2.6242,5.5125,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;7.6392,-3.4706,0;6.8228,-3.5048,0;8.7363,-1.2072,0;8.5752,-1.8593,0;8.0875,-1.3302,0;7.7799,-1.8253,0;6.3776,-2.074,0;5.9841,-1.6236,0;5.719,-1.9806,0;5.427,-1.3809,0;6.5455,.495,0;7.2039,.5507,0;7.8957,-2.389,0;6.4517,-2.3417,0;8.2235,-.0468,0;3.1271,6.511,0;2.1271,6.5139,0;2.6285,7.0125,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;2.1242,5.5139,0;3.1242,5.511,0;2.1212,4.5139,0;3.1212,4.511,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;5.2153,.483,0;
Duplicates	ChEBI190099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190099.sdf