CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190789 (104679)

Formula C₂₁H₂₂N₄O₈

MW 458.43

InChIKey IVZWGLRSSHUFTI-VPAXAAOTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.71

logP -0.2507

PSA 180.02

MR 112.952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.6878

PM7_Total_Energy_ev -5981.4039

PM7_Electronic_Energy_ev -50816.41096

PM7_Dipole_Debye 1.68423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 426.76

PM7_COSMO_Volue_cubic_ang 496.2

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 2.9795918476803434

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{R})-6-[(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-13-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cnc2c(c1C)NC(=O)c3cc(cnc3N2C4CC4)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@@H]1O[C@H](Oc2cnc3c(c2)c(=O)[nH]c2c(n3C3CC3)nccc2C)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/f/h24,30H

InChI_3D 1S/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m1/s1

AuxInfo 1/1/N:21,13,14,1,3,2,4,6,16,8,5,7,18,17,19,15,9,10,11,12,20,22,23,24,25,31,30,32,26,27,29,33,28/E:(2,3)(30,31)/F:21,13,14,1,3,2,4,6,16,8,5,7,18,17,19,15,9,10,11,12,20,22,23,24,25,31,30,32,26,29,27,33,28/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d6;s2d4;s5;s7;s5;;;s13;s12;s13s14;s15;s17;s18;s19;s6;s3d10;s4d9;s7s11;s9s10s16;d11;d12;s15s20;s12;s17;s18;s19;s8s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s24;s29;s30;s31;s32;/rC:;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;.7377,.6898,0;1.6999,.3997,0;5.6612,.0428,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;9.0152,.6915,0;1.8665,-2.9444,0;2.5124,-3.7079,0;8.5407,1.5718,0;2.8523,-2.7654,0;8.3991,2.567,0;7.4702,2.9373,0;6.6814,2.3226,0;6.823,1.3274,0;.5102,1.6636,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;8.4901,-.1595,0;7.7534,.9469,0;10.0147,.6622,0;8.7567,4.28,0;6.1688,4.1073,0;5.7306,2.0128,0;6.6129,.3497,0;-.4785,.1449,0;5.0185,1.2086,0;-.1333,-1.3258,0;5.8217,-1.276,0;1.4346,-3.1963,0;1.6933,-2.4754,0;2.9462,-3.9564,0;2.1924,-4.092,0;9.0157,1.728,0;3.345,-2.8504,0;8.8989,2.5509,0;7.734,3.362,0;6.4468,2.7641,0;6.3233,1.345,0;.9971,1.7773,0;.3964,2.1505,0;.0233,1.5498,0;2.1114,1.6431,0;10.252,.2221,0;9.2317,4.4363,0;6.2724,4.5965,0;5.3588,2.3471,0;

Duplicates ChEBI190789

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190789.sdf

Formula	C₂₁H₂₂N₄O₈
MW	458.43
InChIKey	IVZWGLRSSHUFTI-VPAXAAOTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.71
logP	-0.2507
PSA	180.02
MR	112.952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.6878
PM7_Total_Energy_ev	-5981.4039
PM7_Electronic_Energy_ev	-50816.41096
PM7_Dipole_Debye	1.68423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	426.76
PM7_COSMO_Volue_cubic_ang	496.2
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	2.9795918476803434
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-13-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cnc2c(c1C)NC(=O)c3cc(cnc3N2C4CC4)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@H](Oc2cnc3c(c2)c(=O)[nH]c2c(n3C3CC3)nccc2C)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/f/h24,30H
InChI_3D	1S/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m1/s1
AuxInfo	1/1/N:21,13,14,1,3,2,4,6,16,8,5,7,18,17,19,15,9,10,11,12,20,22,23,24,25,31,30,32,26,27,29,33,28/E:(2,3)(30,31)/F:21,13,14,1,3,2,4,6,16,8,5,7,18,17,19,15,9,10,11,12,20,22,23,24,25,31,30,32,26,29,27,33,28/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d6;s2d4;s5;s7;s5;;;s13;s12;s13s14;s15;s17;s18;s19;s6;s3d10;s4d9;s7s11;s9s10s16;d11;d12;s15s20;s12;s17;s18;s19;s8s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s24;s29;s30;s31;s32;/rC:;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;.7377,.6898,0;1.6999,.3997,0;5.6612,.0428,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;9.0152,.6915,0;1.8665,-2.9444,0;2.5124,-3.7079,0;8.5407,1.5718,0;2.8523,-2.7654,0;8.3991,2.567,0;7.4702,2.9373,0;6.6814,2.3226,0;6.823,1.3274,0;.5102,1.6636,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;8.4901,-.1595,0;7.7534,.9469,0;10.0147,.6622,0;8.7567,4.28,0;6.1688,4.1073,0;5.7306,2.0128,0;6.6129,.3497,0;-.4785,.1449,0;5.0185,1.2086,0;-.1333,-1.3258,0;5.8217,-1.276,0;1.4346,-3.1963,0;1.6933,-2.4754,0;2.9462,-3.9564,0;2.1924,-4.092,0;9.0157,1.728,0;3.345,-2.8504,0;8.8989,2.5509,0;7.734,3.362,0;6.4468,2.7641,0;6.3233,1.345,0;.9971,1.7773,0;.3964,2.1505,0;.0233,1.5498,0;2.1114,1.6431,0;10.252,.2221,0;9.2317,4.4363,0;6.2724,4.5965,0;5.3588,2.3471,0;
Duplicates	ChEBI190789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190789.sdf