CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31017 (9053)

Formula C₁₄H₁₅NO₆

MW 293.28

InChIKey DAJUDMPFTLBNMJ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

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 -1.61

logP -0.5739

PSA 108.25

MR 72.8676

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.48135

PM7_Total_Energy_ev -3879.83648

PM7_Electronic_Energy_ev -27235.75195

PM7_Dipole_Debye 6.60021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 268.81

PM7_COSMO_Volue_cubic_ang 307.4

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 2.9568018177525968

OPENEYE_Name (1~{S},3~{R},4~{S},4~{a}~{R},11~{b}~{R})-1,3,4-trihydroxy-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(CC4O)O)O)NC2=O

Canonical_SMILES O[C@H]1C[C@@H](O)[C@H]([C@H]2[C@H]1c1cc3OCOc3cc1C(=O)N2)O

InChI 1/C14H15NO6/c16-7-3-8(17)13(18)12-11(7)5-1-9-10(21-4-20-9)2-6(5)14(19)15-12/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/f/h15H

InChI_3D 1S/C14H15NO6/c16-7-3-8(17)13(18)12-11(7)5-1-9-10(21-4-20-9)2-6(5)14(19)15-12/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/t7-,8+,11-,12+,13+/m0/s1

AuxInfo 1/1/N:2,1,8,9,4,3,12,13,6,5,10,11,14,7,15,19,20,21,16,18,17/F:m/rA:36cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s4;s10;s8s10;s8;s11s13;s7s11;d7;s5s9;s6s9;s12;s13;s14;s1;s2;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;/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;-.8784,.4971,0;-6.0942,-1.5209,0;-1.734,-1.0116,0;-.8614,-1.5111,0;-1.7411,-.0116,0;;.0048,-1.0051,0;-.8538,-2.5294,0;-1.7307,-4.0359,0;-6.0942,-2.5329,0;-5.226,-1.0098,0;-2.3536,1.6277,0;.5865,1.6488,0;1.7267,-.6928,0;-3.4771,-3.5351,0;-3.4795,-.5176,0;-1.2032,.8772,0;-.5604,.8829,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;-1.3023,-.7593,0;-1.293,-1.7635,0;-2.2328,-.1023,0;.4929,-.0838,0;.1782,-1.4741,0;-.4198,-2.7778,0;-2.8467,1.7104,0;1.0782,1.7392,0;2.05,-1.0743,0;

Duplicates ChEBI31017

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31017.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31017.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31017.sdf

Formula	C₁₄H₁₅NO₆
MW	293.28
InChIKey	DAJUDMPFTLBNMJ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
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	-1.61
logP	-0.5739
PSA	108.25
MR	72.8676
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.48135
PM7_Total_Energy_ev	-3879.83648
PM7_Electronic_Energy_ev	-27235.75195
PM7_Dipole_Debye	6.60021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	268.81
PM7_COSMO_Volue_cubic_ang	307.4
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	2.9568018177525968
OPENEYE_Name	(1~{S},3~{R},4~{S},4~{a}~{R},11~{b}~{R})-1,3,4-trihydroxy-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(CC4O)O)O)NC2=O
Canonical_SMILES	O[C@H]1C[C@@H](O)[C@H]([C@H]2[C@H]1c1cc3OCOc3cc1C(=O)N2)O
InChI	1/C14H15NO6/c16-7-3-8(17)13(18)12-11(7)5-1-9-10(21-4-20-9)2-6(5)14(19)15-12/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/f/h15H
InChI_3D	1S/C14H15NO6/c16-7-3-8(17)13(18)12-11(7)5-1-9-10(21-4-20-9)2-6(5)14(19)15-12/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/t7-,8+,11-,12+,13+/m0/s1
AuxInfo	1/1/N:2,1,8,9,4,3,12,13,6,5,10,11,14,7,15,19,20,21,16,18,17/F:m/rA:36cCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s4;s10;s8s10;s8;s11s13;s7s11;d7;s5s9;s6s9;s12;s13;s14;s1;s2;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;/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;-.8784,.4971,0;-6.0942,-1.5209,0;-1.734,-1.0116,0;-.8614,-1.5111,0;-1.7411,-.0116,0;;.0048,-1.0051,0;-.8538,-2.5294,0;-1.7307,-4.0359,0;-6.0942,-2.5329,0;-5.226,-1.0098,0;-2.3536,1.6277,0;.5865,1.6488,0;1.7267,-.6928,0;-3.4771,-3.5351,0;-3.4795,-.5176,0;-1.2032,.8772,0;-.5604,.8829,0;-6.5864,-1.6091,0;-6.2679,-1.052,0;-1.3023,-.7593,0;-1.293,-1.7635,0;-2.2328,-.1023,0;.4929,-.0838,0;.1782,-1.4741,0;-.4198,-2.7778,0;-2.8467,1.7104,0;1.0782,1.7392,0;2.05,-1.0743,0;
Duplicates	ChEBI31017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31017.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31017.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31017.sdf