CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188189 (102547)

Formula C₁₈H₂₂N₂O₅

MW 346.38

InChIKey YSRCADVJNRJJAV-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.3498

PSA 108.64

MR 94.3359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.79331

PM7_Total_Energy_ev -4356.31807

PM7_Electronic_Energy_ev -29797.06208

PM7_Dipole_Debye 8.20606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 389.55

PM7_COSMO_Volue_cubic_ang 414.99

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -5.162

PM7_Electronigativity_ev 5.162

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 3.2212577369439073

OPENEYE_Name 8-(hydroxyamino)-~{N}-(4-methyl-2-oxo-chromen-7-yl)-8-oxo-octanamide

SMILES c1cc(cc2c1c(cc(=O)o2)C)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1ccc2c(c1)oc(=O)cc2C

InChI 1/C18H22N2O5/c1-12-10-18(23)25-15-11-13(8-9-14(12)15)19-16(21)6-4-2-3-5-7-17(22)20-24/h8-11,24H,2-7H2,1H3,(H,19,21)(H,20,22)/f/h19-20H

InChI_3D 1S/C18H22N2O5/c1-12-10-18(23)25-15-11-13(8-9-14(12)15)19-16(21)6-4-2-3-5-7-17(22)20-24/h8-11,24H,2-7H2,1H3,(H,19,21)(H,20,22)

AuxInfo 1/1/N:12,17,18,15,16,13,14,2,1,7,3,8,5,4,6,10,11,9,19,20,22,23,21,25,24/F:m/rA:47nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;s7;;;s8;s10;s11;s13;s14;s15;s16s17;s5s10;s11;d9;d10;d11;s6s9;s20;s1;s2;s3;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;-7.8047,4.4823,0;2.5999,-1.5032,0;-2.5996,1.4979,0;-6.9372,3.9849,0;-3.4671,1.9953,0;-6.0696,3.4875,0;-4.3346,2.4927,0;-5.2021,2.9901,0;-.8675,1.5031,0;-8.6692,3.9797,0;4.3446,1.5014,0;-1.729,.0005,0;-7.8077,5.4823,0;2.6052,1.5109,0;-9.5367,4.4771,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-2.8483,1.0642,0;-2.3509,1.9317,0;-6.6885,4.4187,0;-7.1859,3.5512,0;-3.7158,1.5616,0;-3.2184,2.4291,0;-5.8209,3.9213,0;-6.3183,3.0538,0;-4.5833,2.059,0;-4.0859,2.9265,0;-4.9534,3.4239,0;-5.4508,2.5564,0;-.869,2.0031,0;-8.6677,3.4797,0;-9.969,4.2258,0;

Duplicates ChEBI188189

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188189.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188189.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188189.sdf

Formula	C₁₈H₂₂N₂O₅
MW	346.38
InChIKey	YSRCADVJNRJJAV-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.3498
PSA	108.64
MR	94.3359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.79331
PM7_Total_Energy_ev	-4356.31807
PM7_Electronic_Energy_ev	-29797.06208
PM7_Dipole_Debye	8.20606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	389.55
PM7_COSMO_Volue_cubic_ang	414.99
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-5.162
PM7_Electronigativity_ev	5.162
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	3.2212577369439073
OPENEYE_Name	8-(hydroxyamino)-~{N}-(4-methyl-2-oxo-chromen-7-yl)-8-oxo-octanamide
SMILES	c1cc(cc2c1c(cc(=O)o2)C)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccc2c(c1)oc(=O)cc2C
InChI	1/C18H22N2O5/c1-12-10-18(23)25-15-11-13(8-9-14(12)15)19-16(21)6-4-2-3-5-7-17(22)20-24/h8-11,24H,2-7H2,1H3,(H,19,21)(H,20,22)/f/h19-20H
InChI_3D	1S/C18H22N2O5/c1-12-10-18(23)25-15-11-13(8-9-14(12)15)19-16(21)6-4-2-3-5-7-17(22)20-24/h8-11,24H,2-7H2,1H3,(H,19,21)(H,20,22)
AuxInfo	1/1/N:12,17,18,15,16,13,14,2,1,7,3,8,5,4,6,10,11,9,19,20,22,23,21,25,24/F:m/rA:47nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;s7;;;s8;s10;s11;s13;s14;s15;s16s17;s5s10;s11;d9;d10;d11;s6s9;s20;s1;s2;s3;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;-7.8047,4.4823,0;2.5999,-1.5032,0;-2.5996,1.4979,0;-6.9372,3.9849,0;-3.4671,1.9953,0;-6.0696,3.4875,0;-4.3346,2.4927,0;-5.2021,2.9901,0;-.8675,1.5031,0;-8.6692,3.9797,0;4.3446,1.5014,0;-1.729,.0005,0;-7.8077,5.4823,0;2.6052,1.5109,0;-9.5367,4.4771,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-2.8483,1.0642,0;-2.3509,1.9317,0;-6.6885,4.4187,0;-7.1859,3.5512,0;-3.7158,1.5616,0;-3.2184,2.4291,0;-5.8209,3.9213,0;-6.3183,3.0538,0;-4.5833,2.059,0;-4.0859,2.9265,0;-4.9534,3.4239,0;-5.4508,2.5564,0;-.869,2.0031,0;-8.6677,3.4797,0;-9.969,4.2258,0;
Duplicates	ChEBI188189
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188189.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188189.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188189.sdf