CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48215_t1 (13911)

Formula C₁₈H₁₈N₂O₇

MW 374.35

InChIKey JQKKXWGMRNPLDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.28

logP -0.6465

PSA 173.34

MR 90.2143

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.08304

PM7_Total_Energy_ev -4891.91506

PM7_Electronic_Energy_ev -39400.91624

PM7_Dipole_Debye 4.52742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev -1.556

PM7_COSMO_Area_square_ang 332.29

PM7_COSMO_Volue_cubic_ang 395.41

PM7_Electron_Affinity_ev 1.556

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 3.642264672036824

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S},10~{a}~{S})-11-hydrazino-1,2,3,4,9-pentahydroxy-2-methyl-1,3,4,10~{a}-tetrahydrobenzo[b]fluorene-5,10-dione

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

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

InChI 1/C18H18N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,10,15-17,20-21,24-27H,19H2,1H3

InChI_3D 1S/C18H18N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,10,15-17,20-21,24-27H,19H2,1H3/t10-,15-,16+,17+,18-/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,6,5,9,11,10,12,13,7,8,14,15,16,17,19,20,23,21,22,24,25,26,27/rA:45cCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;d9;s11;s10d12;s11;s12;s14;s15s16;s17;;s13s19;d7;d8;s6;s14;s15;s16;s17;s1;s2;s3;s14;s15;s16;s18;s18;s18;s24;s25;s26;s27;s10;s19;s19;s20;s23;/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;6.0818,-1.5041,0;6.0808,.5048,0;6.9528,-1.0022,0;6.9498,.007,0;7.2888,.9478,0;5.2003,2.0163,0;4.3364,1.5126,0;2.6114,-2.5042,0;2.612,1.5047,0;.8715,1.5038,0;7.2055,-2.8456,0;7.202,1.8484,0;7.9373,-.8269,0;8.6742,-.2915,0;-.4277,-1.263,0;.8772,-2.0086,0;-.4336,.249,0;5.7601,-1.8868,0;5.7586,.8872,0;7.124,-1.472,0;6.8184,1.1173,0;7.7592,.7783,0;7.4582,1.4182,0;7.0341,-3.3153,0;7.0298,2.3178,0;8.2594,-1.2094,0;8.9944,.0925,0;3.9133,-.2467,0;5.6344,1.7681,0;5.1982,2.5163,0;3.9024,1.7607,0;.4384,1.7536,0;

Duplicates ChEBI48215_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48215_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48215_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48215_t1.sdf

Formula	C₁₈H₁₈N₂O₇
MW	374.35
InChIKey	JQKKXWGMRNPLDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.28
logP	-0.6465
PSA	173.34
MR	90.2143
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.08304
PM7_Total_Energy_ev	-4891.91506
PM7_Electronic_Energy_ev	-39400.91624
PM7_Dipole_Debye	4.52742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	-1.556
PM7_COSMO_Area_square_ang	332.29
PM7_COSMO_Volue_cubic_ang	395.41
PM7_Electron_Affinity_ev	1.556
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	3.642264672036824
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S},10~{a}~{S})-11-hydrazino-1,2,3,4,9-pentahydroxy-2-methyl-1,3,4,10~{a}-tetrahydrobenzo[b]fluorene-5,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)C3C(=C4C(=C3NN)C(C(C(C4O)O)(C)O)O)C2=O
Canonical_SMILES	NNC1=C2C(=C3[C@@H]1C(=O)c1c(C3=O)cccc1O)[C@H](O)[C@H]([C@@]([C@@H]2O)(C)O)O
InChI	1/C18H18N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,10,15-17,20-21,24-27H,19H2,1H3
InChI_3D	1S/C18H18N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,10,15-17,20-21,24-27H,19H2,1H3/t10-,15-,16+,17+,18-/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,6,5,9,11,10,12,13,7,8,14,15,16,17,19,20,23,21,22,24,25,26,27/rA:45cCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;d9;s11;s10d12;s11;s12;s14;s15s16;s17;;s13s19;d7;d8;s6;s14;s15;s16;s17;s1;s2;s3;s14;s15;s16;s18;s18;s18;s24;s25;s26;s27;s10;s19;s19;s20;s23;/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;6.0818,-1.5041,0;6.0808,.5048,0;6.9528,-1.0022,0;6.9498,.007,0;7.2888,.9478,0;5.2003,2.0163,0;4.3364,1.5126,0;2.6114,-2.5042,0;2.612,1.5047,0;.8715,1.5038,0;7.2055,-2.8456,0;7.202,1.8484,0;7.9373,-.8269,0;8.6742,-.2915,0;-.4277,-1.263,0;.8772,-2.0086,0;-.4336,.249,0;5.7601,-1.8868,0;5.7586,.8872,0;7.124,-1.472,0;6.8184,1.1173,0;7.7592,.7783,0;7.4582,1.4182,0;7.0341,-3.3153,0;7.0298,2.3178,0;8.2594,-1.2094,0;8.9944,.0925,0;3.9133,-.2467,0;5.6344,1.7681,0;5.1982,2.5163,0;3.9024,1.7607,0;.4384,1.7536,0;
Duplicates	ChEBI48215_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48215_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48215_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48215_t1.sdf