CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28780 (8399)

Formula C₁₈H₁₁NO₄

MW 305.29

InChIKey MDFFNDBAEOHIDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 2

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 2.77

logP 3.1835

PSA 57.65

MR 83.1665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.92742

PM7_Total_Energy_ev -3724.48749

PM7_Electronic_Energy_ev -26723.50157

PM7_Dipole_Debye 8.01381

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.7

PM7_COSMO_Area_square_ang 287.62

PM7_COSMO_Volue_cubic_ang 320.75

PM7_Electron_Affinity_ev 1.7

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 6.936

PM7_Global_Hardness_ev 3.468

PM7_Global_Softness_ev 0.28835063437139563

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -0.867

PM7_Electrophilicity_ev 3.8506666666666667

OPENEYE_Name 7-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one

SMILES c1ccc2c(c1)-c3c4c(ccnc4C2=O)c(c5c3OCO5)OC

Canonical_SMILES COc1c2OCOc2c2c3c1ccnc3C(=O)c1c2cccc1

InChI 1/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3

InChI_3D 1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,17,9,11,7,8,10,15,16,14,12,13,19,20,23,21,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d7;d3;s8s9;d4s9;d10;s12;s7d13;s8;s11s15;;;s6d15;d16;s12s17;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;4.5,-2.5981,0;4,-3.4641,0;4,-1.7321,0;3,-1.7321,0;1.5,-.866,0;2.5,-.866,0;1,-1.7321,0;3,0,0;4,0,0;4.5,-.866,0;2.5,-2.5981,0;1.5,-2.5981,0;3.5,1.5388,0;6,0,0;3,-3.4641,0;1,-3.4641,0;2.691,.9511,0;4.309,.9511,0;5.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;5,-2.5981,0;4.25,-3.8971,0;3.1654,1.9104,0;3.8346,1.9104,0;5.567,.25,0;6.433,-.25,0;6.25,.433,0;

Duplicates ChEBI28780

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28780.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28780.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28780.sdf

Formula	C₁₈H₁₁NO₄
MW	305.29
InChIKey	MDFFNDBAEOHIDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	2
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	2.77
logP	3.1835
PSA	57.65
MR	83.1665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.92742
PM7_Total_Energy_ev	-3724.48749
PM7_Electronic_Energy_ev	-26723.50157
PM7_Dipole_Debye	8.01381
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.7
PM7_COSMO_Area_square_ang	287.62
PM7_COSMO_Volue_cubic_ang	320.75
PM7_Electron_Affinity_ev	1.7
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	6.936
PM7_Global_Hardness_ev	3.468
PM7_Global_Softness_ev	0.28835063437139563
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-0.867
PM7_Electrophilicity_ev	3.8506666666666667
OPENEYE_Name	7-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one
SMILES	c1ccc2c(c1)-c3c4c(ccnc4C2=O)c(c5c3OCO5)OC
Canonical_SMILES	COc1c2OCOc2c2c3c1ccnc3C(=O)c1c2cccc1
InChI	1/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3
InChI_3D	1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,17,9,11,7,8,10,15,16,14,12,13,19,20,23,21,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d7;d3;s8s9;d4s9;d10;s12;s7d13;s8;s11s15;;;s6d15;d16;s12s17;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;4.5,-2.5981,0;4,-3.4641,0;4,-1.7321,0;3,-1.7321,0;1.5,-.866,0;2.5,-.866,0;1,-1.7321,0;3,0,0;4,0,0;4.5,-.866,0;2.5,-2.5981,0;1.5,-2.5981,0;3.5,1.5388,0;6,0,0;3,-3.4641,0;1,-3.4641,0;2.691,.9511,0;4.309,.9511,0;5.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;5,-2.5981,0;4.25,-3.8971,0;3.1654,1.9104,0;3.8346,1.9104,0;5.567,.25,0;6.433,-.25,0;6.25,.433,0;
Duplicates	ChEBI28780
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28780.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28780.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28780.sdf