CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188240 (102594)

Formula C₁₈H₂₆N₂O₂

MW 302.42

InChIKey XUWBDQAPIZBSRY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.3264

PSA 55.99

MR 90.0685

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.03964

PM7_Total_Energy_ev -3524.21362

PM7_Electronic_Energy_ev -24351.13371

PM7_Dipole_Debye 2.28765

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.355

PM7_LUMO_Energy_ev -1.695

PM7_COSMO_Area_square_ang 381.27

PM7_COSMO_Volue_cubic_ang 402.89

PM7_Electron_Affinity_ev 1.695

PM7_Ionization_Energy_ev 10.355

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -6.025

PM7_Electronigativity_ev 6.025

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 4.191758083140877

OPENEYE_Name 1-oxazolo[4,5-b]pyridin-2-yldodecan-1-one

SMILES c1cc2c(nc1)nc(o2)C(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)c1oc2c(n1)nccc2

InChI 1/C18H26N2O2/c1-2-3-4-5-6-7-8-9-10-12-15(21)18-20-17-16(22-18)13-11-14-19-17/h11,13-14H,2-10,12H2,1H3

InChI_3D 1S/C18H26N2O2/c1-2-3-4-5-6-7-8-9-10-12-15(21)18-20-17-16(22-18)13-11-14-19-17/h11,13-14H,2-10,12H2,1H3

AuxInfo 1/0/N:8,10,12,14,16,18,17,15,13,11,1,9,2,3,7,4,5,6,19,20,21,22/rA:48nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d3s5;s5d6;d7;s4s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:0,1.0058,0;.868,1.5138,0;;1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;4.2858,.5024,0;9.7852,10.029,0;4.7857,1.3684,0;9.2853,9.1629,0;5.2857,2.2345,0;8.7853,8.2968,0;5.7856,3.1005,0;8.2854,7.4308,0;6.2856,3.9666,0;7.7854,6.5647,0;6.7855,4.8326,0;7.2855,5.6987,0;.868,-.4978,0;2.6938,-.3125,0;4.7859,-.3636,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;9.3522,10.2789,0;10.2183,9.779,0;10.0352,10.462,0;4.3527,1.6184,0;5.2188,1.1184,0;9.7183,8.9129,0;8.8523,9.4129,0;4.8527,2.4844,0;5.7187,1.9845,0;9.2184,8.0469,0;8.3523,8.5468,0;5.3526,3.3505,0;6.2187,2.8505,0;8.7184,7.1808,0;7.8524,7.6808,0;5.8526,4.2166,0;6.7186,3.7166,0;8.2185,6.3148,0;7.3524,6.8147,0;6.3525,5.0826,0;7.2186,4.5827,0;7.7185,5.4487,0;6.8525,5.9487,0;

Duplicates ChEBI188240

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188240.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188240.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188240.sdf

Formula	C₁₈H₂₆N₂O₂
MW	302.42
InChIKey	XUWBDQAPIZBSRY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.3264
PSA	55.99
MR	90.0685
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.03964
PM7_Total_Energy_ev	-3524.21362
PM7_Electronic_Energy_ev	-24351.13371
PM7_Dipole_Debye	2.28765
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.355
PM7_LUMO_Energy_ev	-1.695
PM7_COSMO_Area_square_ang	381.27
PM7_COSMO_Volue_cubic_ang	402.89
PM7_Electron_Affinity_ev	1.695
PM7_Ionization_Energy_ev	10.355
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-6.025
PM7_Electronigativity_ev	6.025
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	4.191758083140877
OPENEYE_Name	1-oxazolo[4,5-b]pyridin-2-yldodecan-1-one
SMILES	c1cc2c(nc1)nc(o2)C(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)c1oc2c(n1)nccc2
InChI	1/C18H26N2O2/c1-2-3-4-5-6-7-8-9-10-12-15(21)18-20-17-16(22-18)13-11-14-19-17/h11,13-14H,2-10,12H2,1H3
InChI_3D	1S/C18H26N2O2/c1-2-3-4-5-6-7-8-9-10-12-15(21)18-20-17-16(22-18)13-11-14-19-17/h11,13-14H,2-10,12H2,1H3
AuxInfo	1/0/N:8,10,12,14,16,18,17,15,13,11,1,9,2,3,7,4,5,6,19,20,21,22/rA:48nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d3s5;s5d6;d7;s4s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:0,1.0058,0;.868,1.5138,0;;1.736,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;4.2858,.5024,0;9.7852,10.029,0;4.7857,1.3684,0;9.2853,9.1629,0;5.2857,2.2345,0;8.7853,8.2968,0;5.7856,3.1005,0;8.2854,7.4308,0;6.2856,3.9666,0;7.7854,6.5647,0;6.7855,4.8326,0;7.2855,5.6987,0;.868,-.4978,0;2.6938,-.3125,0;4.7859,-.3636,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;9.3522,10.2789,0;10.2183,9.779,0;10.0352,10.462,0;4.3527,1.6184,0;5.2188,1.1184,0;9.7183,8.9129,0;8.8523,9.4129,0;4.8527,2.4844,0;5.7187,1.9845,0;9.2184,8.0469,0;8.3523,8.5468,0;5.3526,3.3505,0;6.2187,2.8505,0;8.7184,7.1808,0;7.8524,7.6808,0;5.8526,4.2166,0;6.7186,3.7166,0;8.2185,6.3148,0;7.3524,6.8147,0;6.3525,5.0826,0;7.2186,4.5827,0;7.7185,5.4487,0;6.8525,5.9487,0;
Duplicates	ChEBI188240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188240.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188240.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188240.sdf