CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179640 (95599)

Formula C₁₉H₁₁NO₄

MW 317.3

InChIKey FMLHJJVSHOCVAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.8721

PSA 55.84

MR 90.9845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.80479

PM7_Total_Energy_ev -3847.82175

PM7_Electronic_Energy_ev -28290.56802

PM7_Dipole_Debye 6.56892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.708

PM7_COSMO_Area_square_ang 291.87

PM7_COSMO_Volue_cubic_ang 331.65

PM7_Electron_Affinity_ev 1.708

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 6.757

PM7_Global_Hardness_ev 3.3785

PM7_Global_Softness_ev 0.2959893443836022

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -0.844625

PM7_Electrophilicity_ev 3.8289895293769423

OPENEYE_Name 3,5-dioxa-11-azahexacyclo[9.9.2.0^{2,6}.0^{8,21}.0^{14,22}.0^{15,20}]docosa-1(21),2(6),7,14(22),15,17,19-heptaene-12,13-dione

SMILES c1ccc2c(c1)c3c4c(cc5c3OCO5)CCN6c4c2C(=O)C6=O

Canonical_SMILES O=C1C(=O)c2c3N1CCc1c3c(c3c2cccc3)c2c(c1)OCO2

InChI 1/C19H11NO4/c21-17-15-11-4-2-1-3-10(11)14-13-9(7-12-18(14)24-8-23-12)5-6-20(16(13)15)19(17)22/h1-4,7H,5-6,8H2

InChI_3D 1S/C19H11NO4/c21-17-15-11-4-2-1-3-10(11)14-13-9(7-12-18(14)24-8-23-12)5-6-20(16(13)15)19(17)22/h1-4,7H,5-6,8H2

AuxInfo 1/0/N:1,2,3,4,17,18,5,19,11,6,7,13,9,8,10,12,15,14,16,20,21,22,23,24/rA:35nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;d8;s7;d5s9;s9d10;s5;s8d13;s10;s15;s11;s17;;s12s16s18;d15;d16;s13s19;s14s19;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;4.5,.866,0;1.5,.866,0;1,1.7321,0;2.5,.866,0;3,1.732,0;1.5,2.5981,0;4,1.732,0;2.5,2.5981,0;4,0,0;3,0,0;1.191,3.5491,0;2,4.1369,0;4.5,2.5981,0;4,3.4641,0;3.5,-1.5388,0;3,3.4641,0;.2399,3.8582,0;2,5.1369,0;4.309,-.9511,0;2.691,-.9511,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5,.866,0;4.883,2.9195,0;4.883,2.2767,0;3.9132,3.9565,0;4.4698,3.6351,0;3.8346,-1.9104,0;3.1654,-1.9104,0;

Duplicates ChEBI179640

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179640.sdf

Formula	C₁₉H₁₁NO₄
MW	317.3
InChIKey	FMLHJJVSHOCVAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.8721
PSA	55.84
MR	90.9845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.80479
PM7_Total_Energy_ev	-3847.82175
PM7_Electronic_Energy_ev	-28290.56802
PM7_Dipole_Debye	6.56892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.708
PM7_COSMO_Area_square_ang	291.87
PM7_COSMO_Volue_cubic_ang	331.65
PM7_Electron_Affinity_ev	1.708
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	6.757
PM7_Global_Hardness_ev	3.3785
PM7_Global_Softness_ev	0.2959893443836022
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-0.844625
PM7_Electrophilicity_ev	3.8289895293769423
OPENEYE_Name	3,5-dioxa-11-azahexacyclo[9.9.2.0^{2,6}.0^{8,21}.0^{14,22}.0^{15,20}]docosa-1(21),2(6),7,14(22),15,17,19-heptaene-12,13-dione
SMILES	c1ccc2c(c1)c3c4c(cc5c3OCO5)CCN6c4c2C(=O)C6=O
Canonical_SMILES	O=C1C(=O)c2c3N1CCc1c3c(c3c2cccc3)c2c(c1)OCO2
InChI	1/C19H11NO4/c21-17-15-11-4-2-1-3-10(11)14-13-9(7-12-18(14)24-8-23-12)5-6-20(16(13)15)19(17)22/h1-4,7H,5-6,8H2
InChI_3D	1S/C19H11NO4/c21-17-15-11-4-2-1-3-10(11)14-13-9(7-12-18(14)24-8-23-12)5-6-20(16(13)15)19(17)22/h1-4,7H,5-6,8H2
AuxInfo	1/0/N:1,2,3,4,17,18,5,19,11,6,7,13,9,8,10,12,15,14,16,20,21,22,23,24/rA:35nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;d8;s7;d5s9;s9d10;s5;s8d13;s10;s15;s11;s17;;s12s16s18;d15;d16;s13s19;s14s19;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;4.5,.866,0;1.5,.866,0;1,1.7321,0;2.5,.866,0;3,1.732,0;1.5,2.5981,0;4,1.732,0;2.5,2.5981,0;4,0,0;3,0,0;1.191,3.5491,0;2,4.1369,0;4.5,2.5981,0;4,3.4641,0;3.5,-1.5388,0;3,3.4641,0;.2399,3.8582,0;2,5.1369,0;4.309,-.9511,0;2.691,-.9511,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5,.866,0;4.883,2.9195,0;4.883,2.2767,0;3.9132,3.9565,0;4.4698,3.6351,0;3.8346,-1.9104,0;3.1654,-1.9104,0;
Duplicates	ChEBI179640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179640.sdf