CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7906 (3533)

Formula C₁₄H₁₅NO₈

MW 325.27

InChIKey VREZDOWOLGNDPW-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.5

logP -1.8975

PSA 148.71

MR 76.0524

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.10914

PM7_Total_Energy_ev -4470.04079

PM7_Electronic_Energy_ev -32262.53699

PM7_Dipole_Debye 9.45045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 285.91

PM7_COSMO_Volue_cubic_ang 331.42

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 2.692418579366997

OPENEYE_Name (1~{R},2~{S},3~{S},4~{S},4~{a}~{R},11~{b}~{R})-1,2,3,4,7-pentahydroxy-2,3,4,4~{a},5,11~{b}-hexahydro-1~{H}-[1,3]dioxolo[4,5-j]phenanthridin-6-one

SMILES c1c2c(c(c3c1OCO3)O)C(=O)NC4C2C(C(C(C4O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)NC(=O)c1c2cc2OCOc2c1O

InChI 1/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/f/h15H

InChI_3D 1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1

AuxInfo 1/1/N:1,8,3,4,9,2,10,11,6,12,13,14,5,7,15,20,19,21,22,23,16,17,18/F:m/rA:38cCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;s2;;s3;s9;s9;s10;s11;s12s13;s7s10;d7;s4s8;s5s8;s6;s11;s12;s13;s14;s1;s8;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s22;s23;/rC:-3.4783,-1.0176,0;-2.6065,-2.5307,0;-2.6056,-1.5175,0;-4.3474,-1.5209,0;-4.3494,-2.5307,0;-3.4773,-3.0351,0;-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;-5.226,-1.0098,0;-6.0942,-2.5329,0;-3.477,-4.0351,0;-2.7245,-.1929,0;1.7267,-.6928,0;-2.0153,1.8275,0;.5865,1.6488,0;-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;-3.0439,-4.285,0;-3.0489,.1876,0;2.05,-1.0743,0;-1.8485,2.2989,0;1.0782,1.7392,0;

Duplicates ChEBI7906

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7906.sdf

Formula	C₁₄H₁₅NO₈
MW	325.27
InChIKey	VREZDOWOLGNDPW-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.5
logP	-1.8975
PSA	148.71
MR	76.0524
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.10914
PM7_Total_Energy_ev	-4470.04079
PM7_Electronic_Energy_ev	-32262.53699
PM7_Dipole_Debye	9.45045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	285.91
PM7_COSMO_Volue_cubic_ang	331.42
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	2.692418579366997
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S},4~{a}~{R},11~{b}~{R})-1,2,3,4,7-pentahydroxy-2,3,4,4~{a},5,11~{b}-hexahydro-1~{H}-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILES	c1c2c(c(c3c1OCO3)O)C(=O)NC4C2C(C(C(C4O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)NC(=O)c1c2cc2OCOc2c1O
InChI	1/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/f/h15H
InChI_3D	1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1
AuxInfo	1/1/N:1,8,3,4,9,2,10,11,6,12,13,14,5,7,15,20,19,21,22,23,16,17,18/F:m/rA:38cCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;s2;;s3;s9;s9;s10;s11;s12s13;s7s10;d7;s4s8;s5s8;s6;s11;s12;s13;s14;s1;s8;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s22;s23;/rC:-3.4783,-1.0176,0;-2.6065,-2.5307,0;-2.6056,-1.5175,0;-4.3474,-1.5209,0;-4.3494,-2.5307,0;-3.4773,-3.0351,0;-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;-5.226,-1.0098,0;-6.0942,-2.5329,0;-3.477,-4.0351,0;-2.7245,-.1929,0;1.7267,-.6928,0;-2.0153,1.8275,0;.5865,1.6488,0;-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;-3.0439,-4.285,0;-3.0489,.1876,0;2.05,-1.0743,0;-1.8485,2.2989,0;1.0782,1.7392,0;
Duplicates	ChEBI7906
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7906.sdf