CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31751_t1 (9748)

Formula C₂₂H₂₂N₂O₉

MW 458.42

InChIKey BZLAVTCRXOKFGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.21

logP 0.4951

PSA 185.48

MR 109.689

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.35243

PM7_Total_Energy_ev -6028.34141

PM7_Electronic_Energy_ev -54617.63211

PM7_Dipole_Debye 4.4674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -1.63

PM7_COSMO_Area_square_ang 404.7

PM7_COSMO_Volue_cubic_ang 496.15

PM7_Electron_Affinity_ev 1.63

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 3.7155281632954376

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

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

InChI 1/C22H22N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,14,19-21,24,27,30-31H,23H2,1-3H3

InChI_3D 1S/C22H22N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,14,19-21,24,27,30-31H,23H2,1-3H3/t14-,19-,20+,21+,22+/m0/s1

AuxInfo 1/0/N:20,21,22,1,2,3,14,15,4,6,5,9,11,10,12,13,7,8,16,17,18,19,23,24,27,28,29,25,26,30,31,32,33/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;d9;s11;s10d12;;;s11;s12;s16;s17s18;s14;s15;s19;;s13s23;d7;d8;d14;d15;s6;s16;s19;s14s17;s15s18;s1;s2;s3;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s30;s31;s10;s23;s23;s24;s29;/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;8.5814,-1.5918,0;6.0818,-1.5041,0;6.0808,.5048,0;6.9528,-1.0022,0;6.9498,.007,0;5.1322,2.9747,0;9.5659,-1.4165,0;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;8.241,-2.5321,0;.8715,1.5038,0;7.2055,-2.8456,0;8.6742,-.2915,0;5.4365,1.2695,0;7.9373,-.8269,0;-.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;9.6536,-1.9088,0;9.4783,-.9242,0;10.0582,-1.3288,0;7.0726,1.8229,0;8.0134,1.4839,0;7.7125,2.1238,0;7.0341,-3.3153,0;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 ChEBI31751_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31751_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31751_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31751_t1.sdf

Formula	C₂₂H₂₂N₂O₉
MW	458.42
InChIKey	BZLAVTCRXOKFGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.21
logP	0.4951
PSA	185.48
MR	109.689
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.35243
PM7_Total_Energy_ev	-6028.34141
PM7_Electronic_Energy_ev	-54617.63211
PM7_Dipole_Debye	4.4674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-1.63
PM7_COSMO_Area_square_ang	404.7
PM7_COSMO_Volue_cubic_ang	496.15
PM7_Electron_Affinity_ev	1.63
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	3.7155281632954376
OPENEYE_Name	[(1~{R},2~{R},3~{R},4~{S},10~{a}~{S})-1-acetoxy-11-hydrazino-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,10~{a}-tetrahydrobenzo[b]fluoren-3-yl] acetate
SMILES	c1cc2c(c(c1)O)C(=O)C3C(=C4C(=C3NN)C(C(C(C4O)OC(=O)C)(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)OC(=O)C
InChI	1/C22H22N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,14,19-21,24,27,30-31H,23H2,1-3H3
InChI_3D	1S/C22H22N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,14,19-21,24,27,30-31H,23H2,1-3H3/t14-,19-,20+,21+,22+/m0/s1
AuxInfo	1/0/N:20,21,22,1,2,3,14,15,4,6,5,9,11,10,12,13,7,8,16,17,18,19,23,24,27,28,29,25,26,30,31,32,33/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;d9;s11;s10d12;;;s11;s12;s16;s17s18;s14;s15;s19;;s13s23;d7;d8;d14;d15;s6;s16;s19;s14s17;s15s18;s1;s2;s3;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s30;s31;s10;s23;s23;s24;s29;/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;8.5814,-1.5918,0;6.0818,-1.5041,0;6.0808,.5048,0;6.9528,-1.0022,0;6.9498,.007,0;5.1322,2.9747,0;9.5659,-1.4165,0;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;8.241,-2.5321,0;.8715,1.5038,0;7.2055,-2.8456,0;8.6742,-.2915,0;5.4365,1.2695,0;7.9373,-.8269,0;-.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;9.6536,-1.9088,0;9.4783,-.9242,0;10.0582,-1.3288,0;7.0726,1.8229,0;8.0134,1.4839,0;7.7125,2.1238,0;7.0341,-3.3153,0;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	ChEBI31751_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31751_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31751_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31751_t1.sdf