CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48212_t1 (13908)

Formula C₂₄H₂₄N₂O₁₀

MW 500.46

InChIKey QIOJLLBCWXXSEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.51

logP 1.0659

PSA 191.55

MR 119.426

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.59354

PM7_Total_Energy_ev -6596.44943

PM7_Electronic_Energy_ev -62917.79335

PM7_Dipole_Debye 6.07125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -1.594

PM7_COSMO_Area_square_ang 437.15

PM7_COSMO_Volue_cubic_ang 544.24

PM7_Electron_Affinity_ev 1.594

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 3.6688229503379373

OPENEYE_Name [(1~{R},2~{R},3~{R},4~{S},10~{a}~{S})-1,2-diacetoxy-11-hydrazino-4,9-dihydroxy-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)OC(=O)C)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)OC(=O)C)OC(=O)C

InChI 1/C24H24N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,16,21-23,26,30,33H,25H2,1-4H3

InChI_3D 1S/C24H24N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,16,21-23,26,30,33H,25H2,1-4H3/t16-,21-,22+,23+,24+/m0/s1

AuxInfo 1/0/N:21,22,23,24,1,2,3,14,15,16,4,6,5,9,11,10,12,13,7,8,17,18,19,20,25,26,29,30,31,32,27,28,33,34,35,36/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;d9;s11;s10d12;;;;s11;s12;s17;s18s19;s14;s15;s16;s20;;s13s25;d7;d8;d14;d15;d16;s6;s17;s14s18;s15s19;s16s20;s1;s2;s3;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s33;s10;s25;s25;s26;s32;/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;9.3146,.4765,0;6.0818,-1.5041,0;6.0808,.5048,0;6.9528,-1.0022,0;6.9498,.007,0;5.1322,2.9747,0;8.241,-2.5321,0;10.2999,.3059,0;7.2888,.9478,0;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;9.5659,-1.4165,0;8.9696,1.4151,0;.8715,1.5038,0;6.7239,-2.2707,0;5.4365,1.2695,0;7.9373,-.8269,0;8.6742,-.2915,0;-.4277,-1.263,0;.8772,-2.0086,0;-.4336,.249,0;5.7601,-1.8868,0;6.4012,.8887,0;7.124,-1.472,0;5.5146,3.2968,0;4.7499,2.6525,0;4.8101,3.357,0;8.7111,-2.7023,0;7.7708,-2.3619,0;8.0708,-3.0022,0;10.2146,-.1867,0;10.3852,.7986,0;10.7926,.2206,0;6.8184,1.1173,0;7.7592,.7783,0;7.4582,1.4182,0;6.5525,-2.7404,0;3.9133,-.2467,0;3.0363,1.7571,0;3.4662,2.5089,0;4.7684,1.7644,0;.4384,1.7536,0;

Duplicates ChEBI48212_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48212_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48212_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48212_t1.sdf

Formula	C₂₄H₂₄N₂O₁₀
MW	500.46
InChIKey	QIOJLLBCWXXSEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.51
logP	1.0659
PSA	191.55
MR	119.426
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.59354
PM7_Total_Energy_ev	-6596.44943
PM7_Electronic_Energy_ev	-62917.79335
PM7_Dipole_Debye	6.07125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-1.594
PM7_COSMO_Area_square_ang	437.15
PM7_COSMO_Volue_cubic_ang	544.24
PM7_Electron_Affinity_ev	1.594
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	3.6688229503379373
OPENEYE_Name	[(1~{R},2~{R},3~{R},4~{S},10~{a}~{S})-1,2-diacetoxy-11-hydrazino-4,9-dihydroxy-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)OC(=O)C)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)OC(=O)C)OC(=O)C
InChI	1/C24H24N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,16,21-23,26,30,33H,25H2,1-4H3
InChI_3D	1S/C24H24N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,16,21-23,26,30,33H,25H2,1-4H3/t16-,21-,22+,23+,24+/m0/s1
AuxInfo	1/0/N:21,22,23,24,1,2,3,14,15,16,4,6,5,9,11,10,12,13,7,8,17,18,19,20,25,26,29,30,31,32,27,28,33,34,35,36/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8s9;d9;s11;s10d12;;;;s11;s12;s17;s18s19;s14;s15;s16;s20;;s13s25;d7;d8;d14;d15;d16;s6;s17;s14s18;s15s19;s16s20;s1;s2;s3;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s33;s10;s25;s25;s26;s32;/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;9.3146,.4765,0;6.0818,-1.5041,0;6.0808,.5048,0;6.9528,-1.0022,0;6.9498,.007,0;5.1322,2.9747,0;8.241,-2.5321,0;10.2999,.3059,0;7.2888,.9478,0;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;9.5659,-1.4165,0;8.9696,1.4151,0;.8715,1.5038,0;6.7239,-2.2707,0;5.4365,1.2695,0;7.9373,-.8269,0;8.6742,-.2915,0;-.4277,-1.263,0;.8772,-2.0086,0;-.4336,.249,0;5.7601,-1.8868,0;6.4012,.8887,0;7.124,-1.472,0;5.5146,3.2968,0;4.7499,2.6525,0;4.8101,3.357,0;8.7111,-2.7023,0;7.7708,-2.3619,0;8.0708,-3.0022,0;10.2146,-.1867,0;10.3852,.7986,0;10.7926,.2206,0;6.8184,1.1173,0;7.7592,.7783,0;7.4582,1.4182,0;6.5525,-2.7404,0;3.9133,-.2467,0;3.0363,1.7571,0;3.4662,2.5089,0;4.7684,1.7644,0;.4384,1.7536,0;
Duplicates	ChEBI48212_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48212_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48212_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48212_t1.sdf