CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188587_p0_t0 (102895)

Formula C₂₁H₂₃N₃O₇

MW 429.43

InChIKey ZZLPMVKBERHMQN-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.81

logP 0.8277

PSA 187.41

MR 109.341

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.81198

PM7_Total_Energy_ev -5515.1135

PM7_Electronic_Energy_ev -49475.85437

PM7_Dipole_Debye 7.15178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 380.25

PM7_COSMO_Volue_cubic_ang 470.47

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.905358132260947

OPENEYE_Name (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{R})-9-amino-4-(dimethylamino)-1,10,11,12~{a}-tetrahydroxy-3,12-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

SMILES c1cc(c(c2c1CC3C(=C2O)C(=O)C4(C(=C(C(=O)C(C4C3)N(C)C)C(=O)N)O)O)O)N

Canonical_SMILES CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@@H]1Cc3ccc(c(c3C(=C1C2=O)O)O)N)O)O)C(=O)N)C

InChI 1/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,29,31H,5-6,22H2,1-2H3,(H2,23,30)/f/h23H2

InChI_3D 1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,29,31H,5-6,22H2,1-2H3,(H2,23,30)/t8-,9-,14-,21-/m0/s1

AuxInfo 1/1/N:20,21,1,2,14,15,4,16,18,5,3,9,8,17,6,7,11,12,10,13,19,22,23,24,28,29,25,26,30,27,31/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;d7;d8;s8;s9;s8;s4;;s9s14s15;s11;s15s17;s10s12s18;;;s5;s13;s17s20s21;d11;d12;d13;s6;s7;s10;s19;s1;s2;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;s30;s31;/rC:.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.0765,-.5057,0;6.958,.9998,0;4.3422,-.5012,0;7.816,-.514,0;2.6012,1.5123,0;4.3415,1.5149,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;6.8801,3.7877,0;8.2017,2.6681,0;-.8653,-.5012,0;7.8097,-1.514,0;7.2177,2.8464,0;7.827,1.4947,0;4.3423,-1.5012,0;8.6851,-.0195,0;.8676,-1.4978,0;2.6029,-1.4989,0;6.0702,-1.5057,0;4.3456,.5022,0;.8679,2.0134,0;-.4337,1.2543,0;2.2783,1.8941,0;2.922,1.8958,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;-.8646,-1.0012,0;-1.2987,-.2518,0;7.3751,-1.7613,0;8.2411,-1.7667,0;1.3005,-1.7479,0;3.0357,-1.7493,0;5.6356,-1.7529,0;3.912,.2533,0;

Duplicates ChEBI188587_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188587_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188587_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188587_p0_t0.sdf

Formula	C₂₁H₂₃N₃O₇
MW	429.43
InChIKey	ZZLPMVKBERHMQN-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.81
logP	0.8277
PSA	187.41
MR	109.341
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.81198
PM7_Total_Energy_ev	-5515.1135
PM7_Electronic_Energy_ev	-49475.85437
PM7_Dipole_Debye	7.15178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	380.25
PM7_COSMO_Volue_cubic_ang	470.47
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.905358132260947
OPENEYE_Name	(4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{R})-9-amino-4-(dimethylamino)-1,10,11,12~{a}-tetrahydroxy-3,12-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide
SMILES	c1cc(c(c2c1CC3C(=C2O)C(=O)C4(C(=C(C(=O)C(C4C3)N(C)C)C(=O)N)O)O)O)N
Canonical_SMILES	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@@H]1Cc3ccc(c(c3C(=C1C2=O)O)O)N)O)O)C(=O)N)C
InChI	1/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,29,31H,5-6,22H2,1-2H3,(H2,23,30)/f/h23H2
InChI_3D	1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,29,31H,5-6,22H2,1-2H3,(H2,23,30)/t8-,9-,14-,21-/m0/s1
AuxInfo	1/1/N:20,21,1,2,14,15,4,16,18,5,3,9,8,17,6,7,11,12,10,13,19,22,23,24,28,29,25,26,30,27,31/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;d7;d8;s8;s9;s8;s4;;s9s14s15;s11;s15s17;s10s12s18;;;s5;s13;s17s20s21;d11;d12;d13;s6;s7;s10;s19;s1;s2;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;s30;s31;/rC:.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.0765,-.5057,0;6.958,.9998,0;4.3422,-.5012,0;7.816,-.514,0;2.6012,1.5123,0;4.3415,1.5149,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;6.8801,3.7877,0;8.2017,2.6681,0;-.8653,-.5012,0;7.8097,-1.514,0;7.2177,2.8464,0;7.827,1.4947,0;4.3423,-1.5012,0;8.6851,-.0195,0;.8676,-1.4978,0;2.6029,-1.4989,0;6.0702,-1.5057,0;4.3456,.5022,0;.8679,2.0134,0;-.4337,1.2543,0;2.2783,1.8941,0;2.922,1.8958,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;-.8646,-1.0012,0;-1.2987,-.2518,0;7.3751,-1.7613,0;8.2411,-1.7667,0;1.3005,-1.7479,0;3.0357,-1.7493,0;5.6356,-1.7529,0;3.912,.2533,0;
Duplicates	ChEBI188587_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188587_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188587_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188587_p0_t0.sdf