CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6600 (2930)

Formula C₁₄H₁₃NO₆

MW 291.26

InChIKey YYDLFVZOIDOGSO-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP -0.6642

PSA 108.25

MR 73.1856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.34085

PM7_Total_Energy_ev -3852.01071

PM7_Electronic_Energy_ev -26000.55928

PM7_Dipole_Debye 6.97425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 273.01

PM7_COSMO_Volue_cubic_ang 304.64

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 3.1995930038352096

OPENEYE_Name (2~{S},3~{R},4~{S},4~{a}~{R})-2,3,4-trihydroxy-3,4,4~{a},5-tetrahydro-2~{H}-[1,3]dioxolo[4,5-j]phenanthridin-6-one

SMILES c1c2c(cc3c1OCO3)C(=O)NC4C2=CC(C(C4O)O)O

Canonical_SMILES O[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)c1c2cc2OCOc2c1

InChI 1/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/f/h15H

InChI_3D 1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1

AuxInfo 1/1/N:7,1,2,10,3,8,4,11,5,6,12,13,14,9,15,19,20,21,16,17,18/F:m/rA:34cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;s4;;s7;s8;s11;s12s13;s9s12;d9;s5s10;s6s10;s11;s13;s14;s1;s2;s7;s10;s10;s11;s12;s13;s14;s15;s19;s20;s21;/rC:-3.4783,-1.0176,0;-3.4773,-3.0351,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-4.3474,-1.5209,0;-4.3494,-2.5307,0;-1.7411,-.0116,0;-1.734,-1.0116,0;-1.7309,-3.0359,0;-6.0942,-1.5209,0;-.8784,.4971,0;-.8614,-1.5111,0;;.0048,-1.0051,0;-.8538,-2.5294,0;-1.7307,-4.0359,0;-5.226,-1.0098,0;-6.0942,-2.5329,0;-1.5281,1.2573,0;.5865,1.6488,0;1.7267,-.6928,0;-3.4795,-.5176,0;-3.4771,-3.5351,0;-2.1761,.2349,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;-.5604,.8829,0;-.8636,-1.0111,0;.4929,-.0838,0;.1782,-1.4741,0;-.4198,-2.7778,0;-1.3613,1.7287,0;1.0782,1.7392,0;2.05,-1.0743,0;

Duplicates ChEBI6600

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6600.sdf

Formula	C₁₄H₁₃NO₆
MW	291.26
InChIKey	YYDLFVZOIDOGSO-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	-0.6642
PSA	108.25
MR	73.1856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.34085
PM7_Total_Energy_ev	-3852.01071
PM7_Electronic_Energy_ev	-26000.55928
PM7_Dipole_Debye	6.97425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	273.01
PM7_COSMO_Volue_cubic_ang	304.64
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	3.1995930038352096
OPENEYE_Name	(2~{S},3~{R},4~{S},4~{a}~{R})-2,3,4-trihydroxy-3,4,4~{a},5-tetrahydro-2~{H}-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILES	c1c2c(cc3c1OCO3)C(=O)NC4C2=CC(C(C4O)O)O
Canonical_SMILES	O[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)c1c2cc2OCOc2c1
InChI	1/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/f/h15H
InChI_3D	1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1
AuxInfo	1/1/N:7,1,2,10,3,8,4,11,5,6,12,13,14,9,15,19,20,21,16,17,18/F:m/rA:34cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3d7;s4;;s7;s8;s11;s12s13;s9s12;d9;s5s10;s6s10;s11;s13;s14;s1;s2;s7;s10;s10;s11;s12;s13;s14;s15;s19;s20;s21;/rC:-3.4783,-1.0176,0;-3.4773,-3.0351,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-4.3474,-1.5209,0;-4.3494,-2.5307,0;-1.7411,-.0116,0;-1.734,-1.0116,0;-1.7309,-3.0359,0;-6.0942,-1.5209,0;-.8784,.4971,0;-.8614,-1.5111,0;;.0048,-1.0051,0;-.8538,-2.5294,0;-1.7307,-4.0359,0;-5.226,-1.0098,0;-6.0942,-2.5329,0;-1.5281,1.2573,0;.5865,1.6488,0;1.7267,-.6928,0;-3.4795,-.5176,0;-3.4771,-3.5351,0;-2.1761,.2349,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;-.5604,.8829,0;-.8636,-1.0111,0;.4929,-.0838,0;.1782,-1.4741,0;-.4198,-2.7778,0;-1.3613,1.7287,0;1.0782,1.7392,0;2.05,-1.0743,0;
Duplicates	ChEBI6600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6600.sdf