CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179641 (95600)

Formula C₁₉H₁₁NO₄

MW 317.3

InChIKey CNXVDVMAYXLWPD-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 0

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.9986

PSA 49.81

MR 88.881

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.14779

PM7_Total_Energy_ev -3846.93603

PM7_Electronic_Energy_ev -26996.67307

PM7_Dipole_Debye 1.88459

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -1.432

PM7_COSMO_Area_square_ang 300.12

PM7_COSMO_Volue_cubic_ang 332.39

PM7_Electron_Affinity_ev 1.432

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 6.988

PM7_Global_Hardness_ev 3.494

PM7_Global_Softness_ev 0.28620492272467085

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.8735

PM7_Electrophilicity_ev 3.472449341728678

OPENEYE_Name 5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

SMILES c1cc2c3ccc4c(c3cnc2c5c1cc6c(c5)OCO6)OCO4

Canonical_SMILES C1Oc2c(O1)cc1c(c2)ccc2c1ncc1c2ccc2c1OCO2

InChI 1/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2

InChI_3D 1S/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,19,18,8,9,10,11,12,14,15,16,13,17,20,21,22,23,24/rA:35nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;d3;;;;s1d5;s3;s2d9;d6s8;d7s9;s10s11;s4;s5;s6d15;s12d14;;;s7d13;s14s18;s15s19;s16s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,-3.4641,0;1,0,0;-.5,-2.5981,0;0,-1.7321,0;1.5,-.866,0;0,-3.4641,0;1,-1.7321,0;-1.5,-4.3301,0;2.5,.866,0;3,0,0;-.5,-4.3301,0;-1,-5.869,0;4.0827,1.2024,0;1.5,-2.5981,0;-1.809,-5.2812,0;3.1691,1.6092,0;3.9781,.2079,0;-.191,-5.2812,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;1.25,-3.8971,0;-.6654,-6.2405,0;-1.3346,-6.2405,0;4.2372,1.678,0;4.5718,1.0985,0;

Duplicates ChEBI179641

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179641.sdf

Formula	C₁₉H₁₁NO₄
MW	317.3
InChIKey	CNXVDVMAYXLWPD-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	0
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.9986
PSA	49.81
MR	88.881
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.14779
PM7_Total_Energy_ev	-3846.93603
PM7_Electronic_Energy_ev	-26996.67307
PM7_Dipole_Debye	1.88459
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-1.432
PM7_COSMO_Area_square_ang	300.12
PM7_COSMO_Volue_cubic_ang	332.39
PM7_Electron_Affinity_ev	1.432
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	6.988
PM7_Global_Hardness_ev	3.494
PM7_Global_Softness_ev	0.28620492272467085
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.8735
PM7_Electrophilicity_ev	3.472449341728678
OPENEYE_Name	5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
SMILES	c1cc2c3ccc4c(c3cnc2c5c1cc6c(c5)OCO6)OCO4
Canonical_SMILES	C1Oc2c(O1)cc1c(c2)ccc2c1ncc1c2ccc2c1OCO2
InChI	1/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2
InChI_3D	1S/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,19,18,8,9,10,11,12,14,15,16,13,17,20,21,22,23,24/rA:35nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;d3;;;;s1d5;s3;s2d9;d6s8;d7s9;s10s11;s4;s5;s6d15;s12d14;;;s7d13;s14s18;s15s19;s16s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,-3.4641,0;1,0,0;-.5,-2.5981,0;0,-1.7321,0;1.5,-.866,0;0,-3.4641,0;1,-1.7321,0;-1.5,-4.3301,0;2.5,.866,0;3,0,0;-.5,-4.3301,0;-1,-5.869,0;4.0827,1.2024,0;1.5,-2.5981,0;-1.809,-5.2812,0;3.1691,1.6092,0;3.9781,.2079,0;-.191,-5.2812,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;1.25,-3.8971,0;-.6654,-6.2405,0;-1.3346,-6.2405,0;4.2372,1.678,0;4.5718,1.0985,0;
Duplicates	ChEBI179641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179641.sdf