CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48216_t1 (13912)

Formula C₂₀H₂₀N₂O₈

MW 416.39

InChIKey MCFXGUBAZQGICW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.91

logP -0.0757

PSA 179.41

MR 99.9515

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.51722

PM7_Total_Energy_ev -5460.12979

PM7_Electronic_Energy_ev -46755.09541

PM7_Dipole_Debye 7.25415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 363.83

PM7_COSMO_Volue_cubic_ang 443.21

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 6.866

PM7_Global_Hardness_ev 3.433

PM7_Global_Softness_ev 0.29129041654529564

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -0.85825

PM7_Electrophilicity_ev 3.7260943780949605

OPENEYE_Name [(1~{R},2~{R},3~{R},4~{S},10~{a}~{S})-11-hydrazino-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-1,3,4,10~{a}-tetrahydrobenzo[h]fluoren-1-yl] acetate

SMILES c1cc2c(c(c1)O)C(=O)C3C(=C4C(=C3NN)C(C(C(C4O)O)(C)O)OC(=O)C)C2=O

Canonical_SMILES NNC1=C2C(=C3[C@@H]1C(=O)c1c(C3=O)cccc1O)[C@H](O)[C@H]([C@@]([C@@H]2OC(=O)C)(C)O)O

InChI 1/C20H20N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,12,17-19,22,24,27-29H,21H2,1-2H3

InChI_3D 1S/C20H20N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,12,17-19,22,24,27-29H,21H2,1-2H3/t12-,17-,18+,19+,20+/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,14,4,6,5,9,11,10,12,13,7,8,15,17,16,18,21,22,25,26,23,24,27,28,29,30/rA:50cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;d9;s11;s10d12;;s11;s12;s15;s16s17;s14;s18;;s13s21;d7;d8;d14;s6;s15;s17;s18;s14s16;s1;s2;s3;s15;s16;s17;s19;s19;s19;s20;s20;s20;s27;s28;s29;s10;s21;s21;s22;s26;/rC:.0042,-1.0111,0;.8754,-1.5086,0;;1.7418,-1.0055,0;1.7424,.0018,0;.8719,.5038,0;2.6102,-1.5042,0;2.6115,.5047,0;3.4762,-1.004,0;3.4792,.0014,0;5.2135,-1.0018,0;5.2154,.0036,0;4.3407,.5126,0;5.7766,2.2099,0;6.0818,-1.5041,0;6.0808,.5048,0;6.9528,-1.0022,0;6.9498,.007,0;5.1322,2.9747,0;7.543,1.6534,0;3.4683,2.0089,0;4.3364,1.5126,0;2.6114,-2.5042,0;2.612,1.5047,0;6.761,2.3856,0;.8715,1.5038,0;7.2055,-2.8456,0;7.9373,-.8269,0;8.6742,-.2915,0;5.4365,1.2695,0;-.4277,-1.263,0;.8772,-2.0086,0;-.4336,.249,0;5.7601,-1.8868,0;6.4012,.8887,0;7.124,-1.472,0;5.5146,3.2968,0;4.7499,2.6525,0;4.8101,3.357,0;7.0726,1.8229,0;8.0134,1.4839,0;7.7125,2.1238,0;7.0341,-3.3153,0;8.2594,-1.2094,0;8.9944,.0925,0;3.9133,-.2467,0;3.0363,1.7571,0;3.4662,2.5089,0;4.7684,1.7644,0;.4384,1.7536,0;

Duplicates ChEBI48216_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48216_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48216_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48216_t1.sdf

Formula	C₂₀H₂₀N₂O₈
MW	416.39
InChIKey	MCFXGUBAZQGICW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.91
logP	-0.0757
PSA	179.41
MR	99.9515
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.51722
PM7_Total_Energy_ev	-5460.12979
PM7_Electronic_Energy_ev	-46755.09541
PM7_Dipole_Debye	7.25415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	363.83
PM7_COSMO_Volue_cubic_ang	443.21
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	6.866
PM7_Global_Hardness_ev	3.433
PM7_Global_Softness_ev	0.29129041654529564
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-0.85825
PM7_Electrophilicity_ev	3.7260943780949605
OPENEYE_Name	[(1~{R},2~{R},3~{R},4~{S},10~{a}~{S})-11-hydrazino-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-1,3,4,10~{a}-tetrahydrobenzo[h]fluoren-1-yl] acetate
SMILES	c1cc2c(c(c1)O)C(=O)C3C(=C4C(=C3NN)C(C(C(C4O)O)(C)O)OC(=O)C)C2=O
Canonical_SMILES	NNC1=C2C(=C3[C@@H]1C(=O)c1c(C3=O)cccc1O)[C@H](O)[C@H]([C@@]([C@@H]2OC(=O)C)(C)O)O
InChI	1/C20H20N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,12,17-19,22,24,27-29H,21H2,1-2H3
InChI_3D	1S/C20H20N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,12,17-19,22,24,27-29H,21H2,1-2H3/t12-,17-,18+,19+,20+/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,14,4,6,5,9,11,10,12,13,7,8,15,17,16,18,21,22,25,26,23,24,27,28,29,30/rA:50cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;d9;s11;s10d12;;s11;s12;s15;s16s17;s14;s18;;s13s21;d7;d8;d14;s6;s15;s17;s18;s14s16;s1;s2;s3;s15;s16;s17;s19;s19;s19;s20;s20;s20;s27;s28;s29;s10;s21;s21;s22;s26;/rC:.0042,-1.0111,0;.8754,-1.5086,0;;1.7418,-1.0055,0;1.7424,.0018,0;.8719,.5038,0;2.6102,-1.5042,0;2.6115,.5047,0;3.4762,-1.004,0;3.4792,.0014,0;5.2135,-1.0018,0;5.2154,.0036,0;4.3407,.5126,0;5.7766,2.2099,0;6.0818,-1.5041,0;6.0808,.5048,0;6.9528,-1.0022,0;6.9498,.007,0;5.1322,2.9747,0;7.543,1.6534,0;3.4683,2.0089,0;4.3364,1.5126,0;2.6114,-2.5042,0;2.612,1.5047,0;6.761,2.3856,0;.8715,1.5038,0;7.2055,-2.8456,0;7.9373,-.8269,0;8.6742,-.2915,0;5.4365,1.2695,0;-.4277,-1.263,0;.8772,-2.0086,0;-.4336,.249,0;5.7601,-1.8868,0;6.4012,.8887,0;7.124,-1.472,0;5.5146,3.2968,0;4.7499,2.6525,0;4.8101,3.357,0;7.0726,1.8229,0;8.0134,1.4839,0;7.7125,2.1238,0;7.0341,-3.3153,0;8.2594,-1.2094,0;8.9944,.0925,0;3.9133,-.2467,0;3.0363,1.7571,0;3.4662,2.5089,0;4.7684,1.7644,0;.4384,1.7536,0;
Duplicates	ChEBI48216_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48216_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48216_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48216_t1.sdf