CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191005_p0_t0 (104871)

Formula C₂₂H₂₂N₂O₇

MW 426.43

InChIKey KTTKGQINVKPHLY-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 1.1561

PSA 161.39

MR 110.65

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.04312

PM7_Total_Energy_ev -5438.47641

PM7_Electronic_Energy_ev -47955.72848

PM7_Dipole_Debye 6.26434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 383.01

PM7_COSMO_Volue_cubic_ang 465.9

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 3.1587918015102483

OPENEYE_Name (4~{S},4~{a}~{S},12~{a}~{R})-4-(dimethylamino)-1,10,11,12~{a}-tetrahydroxy-6-methyl-3,12-dioxo-4~{a},5-dihydro-4~{H}-tetracene-2-carboxamide

SMILES c1cc2c(c(c1)O)c(c3c(c2C)CC4C(C(=O)C(=C(C4(C3=O)O)O)C(=O)N)N(C)C)O

Canonical_SMILES CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1Cc1c(C2=O)c(O)c2c(c1C)cccc2O)O)O)C(=O)N)C

InChI 1/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/f/h23H2

InChI_3D 1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,16,8,4,7,18,9,5,6,12,17,10,14,11,13,15,19,23,24,28,29,26,25,30,27,31/E:(2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s4d7;d3s5;s5d6;s6;;d12;s12;s12;s7;s14;s16s17;s11s13s18;s8;;;s15;s17s21s22;d11;d14;d15;s9;s10;s13;s19;s1;s2;s3;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;s29;s30;s31;/rC:0,1.0056,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;3.4735,1.0078,0;2.6012,1.5123,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5012,0;6.9531,-.0086,0;6.0765,-.5057,0;6.958,.9998,0;7.816,-.514,0;4.3415,1.5149,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;2.5985,2.5123,0;6.8801,3.7877,0;8.2017,2.6681,0;8.6851,-.0195,0;7.2177,2.8464,0;4.3423,-1.5012,0;7.827,1.4947,0;7.8097,-1.514,0;.8676,-1.4978,0;2.6029,-1.4989,0;6.0702,-1.5057,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;5.766,1.8949,0;5.6478,.7573,0;2.0985,2.511,0;3.0985,2.5136,0;2.5972,3.0123,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.2908,3.1601,0;8.1125,2.1761,0;8.6937,2.5789,0;8.6883,.4805,0;9.1165,-.2722,0;1.3005,-1.7479,0;3.0357,-1.7493,0;6.5016,-1.7584,0;3.912,.2533,0;

Duplicates ChEBI191005_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191005_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191005_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191005_p0_t0.sdf

Formula	C₂₂H₂₂N₂O₇
MW	426.43
InChIKey	KTTKGQINVKPHLY-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	1.1561
PSA	161.39
MR	110.65
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.04312
PM7_Total_Energy_ev	-5438.47641
PM7_Electronic_Energy_ev	-47955.72848
PM7_Dipole_Debye	6.26434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	383.01
PM7_COSMO_Volue_cubic_ang	465.9
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	3.1587918015102483
OPENEYE_Name	(4~{S},4~{a}~{S},12~{a}~{R})-4-(dimethylamino)-1,10,11,12~{a}-tetrahydroxy-6-methyl-3,12-dioxo-4~{a},5-dihydro-4~{H}-tetracene-2-carboxamide
SMILES	c1cc2c(c(c1)O)c(c3c(c2C)CC4C(C(=O)C(=C(C4(C3=O)O)O)C(=O)N)N(C)C)O
Canonical_SMILES	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1Cc1c(C2=O)c(O)c2c(c1C)cccc2O)O)O)C(=O)N)C
InChI	1/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/f/h23H2
InChI_3D	1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,16,8,4,7,18,9,5,6,12,17,10,14,11,13,15,19,23,24,28,29,26,25,30,27,31/E:(2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;s6;s4d7;d3s5;s5d6;s6;;d12;s12;s12;s7;s14;s16s17;s11s13s18;s8;;;s15;s17s21s22;d11;d14;d15;s9;s10;s13;s19;s1;s2;s3;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;s29;s30;s31;/rC:0,1.0056,0;.8679,1.5134,0;;1.7358,1.0056,0;1.7371,0,0;3.4738,-.0002,0;3.4735,1.0078,0;2.6012,1.5123,0;.8679,-.4978,0;2.6038,-.4989,0;4.3422,-.5012,0;6.9531,-.0086,0;6.0765,-.5057,0;6.958,.9998,0;7.816,-.514,0;4.3415,1.5149,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;2.5985,2.5123,0;6.8801,3.7877,0;8.2017,2.6681,0;8.6851,-.0195,0;7.2177,2.8464,0;4.3423,-1.5012,0;7.827,1.4947,0;7.8097,-1.514,0;.8676,-1.4978,0;2.6029,-1.4989,0;6.0702,-1.5057,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;5.766,1.8949,0;5.6478,.7573,0;2.0985,2.511,0;3.0985,2.5136,0;2.5972,3.0123,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.2908,3.1601,0;8.1125,2.1761,0;8.6937,2.5789,0;8.6883,.4805,0;9.1165,-.2722,0;1.3005,-1.7479,0;3.0357,-1.7493,0;6.5016,-1.7584,0;3.912,.2533,0;
Duplicates	ChEBI191005_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191005_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191005_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191005_p0_t0.sdf