CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31142 (9148)

Formula C₁₄H₁₅NO₇

MW 309.28

InChIKey GVGWJJOWWDRYOF-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.52

logP -1.6031

PSA 128.48

MR 74.0294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.24958

PM7_Total_Energy_ev -4174.64111

PM7_Electronic_Energy_ev -29631.95284

PM7_Dipole_Debye 9.06358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 280.35

PM7_COSMO_Volue_cubic_ang 323.82

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.6383032453763695

OPENEYE_Name (1~{R},2~{S},3~{S},4~{S},4~{a}~{R},11~{b}~{R})-1,2,3,4-tetrahydroxy-2,3,4,4~{a},5,11~{b}-hexahydro-1~{H}-[1,3]dioxolo[4,5-j]phenanthridin-6-one

SMILES c1c2c(cc3c1OCO3)C4C(C(C(C(C4O)O)O)O)NC2=O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)NC(=O)c1c2cc2OCOc2c1

InChI 1/C14H15NO7/c16-10-8-4-1-6-7(22-3-21-6)2-5(4)14(20)15-9(8)11(17)13(19)12(10)18/h1-2,8-13,16-19H,3H2,(H,15,20)/f/h15H

InChI_3D 1S/C14H15NO7/c16-10-8-4-1-6-7(22-3-21-6)2-5(4)14(20)15-9(8)11(17)13(19)12(10)18/h1-2,8-13,16-19H,3H2,(H,15,20)/t8-,9-,10-,11+,12+,13+/m1/s1

AuxInfo 1/1/N:2,1,8,4,3,6,5,9,10,11,12,13,14,7,15,19,20,21,22,16,18,17/F:m/rA:37cCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s4;s9;s9;s10;s11;s12s13;s7s10;d7;s5s8;s6s8;s11;s12;s13;s14;s1;s2;s8;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s22;/rC:-3.4773,-3.0351,0;-3.4783,-1.0176,0;-2.6065,-2.5307,0;-2.6056,-1.5175,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-1.7309,-3.0359,0;-6.0942,-1.5209,0;-1.734,-1.0116,0;-.8614,-1.5111,0;-1.7411,-.0116,0;.0048,-1.0051,0;-.8784,.4971,0;;-.8538,-2.5294,0;-1.7307,-4.0359,0;-6.0942,-2.5329,0;-5.226,-1.0098,0;-2.7245,-.1929,0;1.7267,-.6928,0;-2.0153,1.8275,0;.5865,1.6488,0;-3.4771,-3.5351,0;-3.4795,-.5176,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;-1.3023,-.7593,0;-1.293,-1.7635,0;-1.9161,.4568,0;.1782,-1.4741,0;-.5604,.8829,0;.4929,-.0838,0;-.4198,-2.7778,0;-3.0489,.1876,0;2.05,-1.0743,0;-1.8485,2.2989,0;1.0782,1.7392,0;

Duplicates ChEBI31142

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31142.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31142.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31142.sdf

Formula	C₁₄H₁₅NO₇
MW	309.28
InChIKey	GVGWJJOWWDRYOF-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.52
logP	-1.6031
PSA	128.48
MR	74.0294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.24958
PM7_Total_Energy_ev	-4174.64111
PM7_Electronic_Energy_ev	-29631.95284
PM7_Dipole_Debye	9.06358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	280.35
PM7_COSMO_Volue_cubic_ang	323.82
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.6383032453763695
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S},4~{a}~{R},11~{b}~{R})-1,2,3,4-tetrahydroxy-2,3,4,4~{a},5,11~{b}-hexahydro-1~{H}-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILES	c1c2c(cc3c1OCO3)C4C(C(C(C(C4O)O)O)O)NC2=O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)NC(=O)c1c2cc2OCOc2c1
InChI	1/C14H15NO7/c16-10-8-4-1-6-7(22-3-21-6)2-5(4)14(20)15-9(8)11(17)13(19)12(10)18/h1-2,8-13,16-19H,3H2,(H,15,20)/f/h15H
InChI_3D	1S/C14H15NO7/c16-10-8-4-1-6-7(22-3-21-6)2-5(4)14(20)15-9(8)11(17)13(19)12(10)18/h1-2,8-13,16-19H,3H2,(H,15,20)/t8-,9-,10-,11+,12+,13+/m1/s1
AuxInfo	1/1/N:2,1,8,4,3,6,5,9,10,11,12,13,14,7,15,19,20,21,22,16,18,17/F:m/rA:37cCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s4;s9;s9;s10;s11;s12s13;s7s10;d7;s5s8;s6s8;s11;s12;s13;s14;s1;s2;s8;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s22;/rC:-3.4773,-3.0351,0;-3.4783,-1.0176,0;-2.6065,-2.5307,0;-2.6056,-1.5175,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-1.7309,-3.0359,0;-6.0942,-1.5209,0;-1.734,-1.0116,0;-.8614,-1.5111,0;-1.7411,-.0116,0;.0048,-1.0051,0;-.8784,.4971,0;;-.8538,-2.5294,0;-1.7307,-4.0359,0;-6.0942,-2.5329,0;-5.226,-1.0098,0;-2.7245,-.1929,0;1.7267,-.6928,0;-2.0153,1.8275,0;.5865,1.6488,0;-3.4771,-3.5351,0;-3.4795,-.5176,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;-1.3023,-.7593,0;-1.293,-1.7635,0;-1.9161,.4568,0;.1782,-1.4741,0;-.5604,.8829,0;.4929,-.0838,0;-.4198,-2.7778,0;-3.0489,.1876,0;2.05,-1.0743,0;-1.8485,2.2989,0;1.0782,1.7392,0;
Duplicates	ChEBI31142
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31142.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31142.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31142.sdf