CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183713_t0 (98495)

Formula C₂₂H₂₃N₅O₂

MW 389.46

InChIKey SPWSUFUPTSJWNG-XBXBPLPCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.7878

PSA 90.12

MR 120.211

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.25839

PM7_Total_Energy_ev -4533.11088

PM7_Electronic_Energy_ev -40848.7283

PM7_Dipole_Debye 4.60162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 373.45

PM7_COSMO_Volue_cubic_ang 459.08

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 3.2001895450917797

OPENEYE_Name (1~{S},4~{E},7~{S},9~{R})-9-(1,1-dimethylallyl)-4-(1~{H}-imidazol-5-ylmethylene)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

SMILES c1ccc2c(c1)C3(CC4C(=O)NC(=Cc5cnc[nH]5)C(=O)N4C3N2)C(C=C)(C)C

Canonical_SMILES C=CC([C@@]12C[C@@H]3N([C@@H]1Nc1c2cccc1)C(=O)/C(=Cc1cnc[nH]1)/NC3=O)(C)C

InChI 1/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/f/h24-25H

InChI_3D 1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1

AuxInfo 1/1/N:13,20,21,15,1,2,3,4,14,16,5,6,9,7,8,10,17,12,11,18,22,19,23,24,26,25,27,29,28/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;;s10;;;s9w10;d13;;s12s16;;s7s16s18;;;s15s19s20s21;s5d6;s6s9;s8s18;s10s12;s11s17s18;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s24;s25;s26;/rC:.1782,-.9896,0;;1.1255,-1.3326,0;.769,.6466,0;8.0114,-.3872,0;9.3547,.5215,0;1.8882,-.6815,0;1.7099,.308,0;7.736,.5742,0;6.0311,.2686,0;5.082,.6121,0;5.4395,-1.3707,0;3.1084,-3.8205,0;6.7953,.9135,0;3.0315,-2.8235,0;3.6133,-1.5077,0;4.4967,-1.0317,0;3.321,.0938,0;2.8854,-.8132,0;1.6976,-3.2935,0;1.2276,-1.9596,0;2.1295,-2.3915,0;9.0123,-.4197,0;8.5619,1.1383,0;2.5895,.7889,0;6.2098,-.7228,0;4.318,-.0402,0;4.9032,1.596,0;5.6156,-2.3551,0;-.204,-1.312,0;-.4702,.1699,0;1.2148,-1.8246,0;.681,1.1388,0;7.704,-.7815,0;9.8352,.6599,0;2.6959,-4.1031,0;3.5593,-4.0365,0;6.7071,1.4057,0;3.444,-2.5409,0;3.8953,-1.9206,0;3.2322,-1.8313,0;4.8785,-.7088,0;3.537,.5447,0;2.1486,-3.5094,0;1.2467,-3.0775,0;1.4817,-3.7444,0;1.0117,-2.4106,0;1.4436,-1.5087,0;.7767,-1.7437,0;8.5774,1.6381,0;2.6542,1.2847,0;6.6801,-.8926,0;

Duplicates ChEBI183713_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t0.sdf

Formula	C₂₂H₂₃N₅O₂
MW	389.46
InChIKey	SPWSUFUPTSJWNG-XBXBPLPCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.7878
PSA	90.12
MR	120.211
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.25839
PM7_Total_Energy_ev	-4533.11088
PM7_Electronic_Energy_ev	-40848.7283
PM7_Dipole_Debye	4.60162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	373.45
PM7_COSMO_Volue_cubic_ang	459.08
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	3.2001895450917797
OPENEYE_Name	(1~{S},4~{E},7~{S},9~{R})-9-(1,1-dimethylallyl)-4-(1~{H}-imidazol-5-ylmethylene)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione
SMILES	c1ccc2c(c1)C3(CC4C(=O)NC(=Cc5cnc[nH]5)C(=O)N4C3N2)C(C=C)(C)C
Canonical_SMILES	C=CC([C@@]12C[C@@H]3N([C@@H]1Nc1c2cccc1)C(=O)/C(=Cc1cnc[nH]1)/NC3=O)(C)C
InChI	1/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/f/h24-25H
InChI_3D	1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1
AuxInfo	1/1/N:13,20,21,15,1,2,3,4,14,16,5,6,9,7,8,10,17,12,11,18,22,19,23,24,26,25,27,29,28/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;;s10;;;s9w10;d13;;s12s16;;s7s16s18;;;s15s19s20s21;s5d6;s6s9;s8s18;s10s12;s11s17s18;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s24;s25;s26;/rC:.1782,-.9896,0;;1.1255,-1.3326,0;.769,.6466,0;8.0114,-.3872,0;9.3547,.5215,0;1.8882,-.6815,0;1.7099,.308,0;7.736,.5742,0;6.0311,.2686,0;5.082,.6121,0;5.4395,-1.3707,0;3.1084,-3.8205,0;6.7953,.9135,0;3.0315,-2.8235,0;3.6133,-1.5077,0;4.4967,-1.0317,0;3.321,.0938,0;2.8854,-.8132,0;1.6976,-3.2935,0;1.2276,-1.9596,0;2.1295,-2.3915,0;9.0123,-.4197,0;8.5619,1.1383,0;2.5895,.7889,0;6.2098,-.7228,0;4.318,-.0402,0;4.9032,1.596,0;5.6156,-2.3551,0;-.204,-1.312,0;-.4702,.1699,0;1.2148,-1.8246,0;.681,1.1388,0;7.704,-.7815,0;9.8352,.6599,0;2.6959,-4.1031,0;3.5593,-4.0365,0;6.7071,1.4057,0;3.444,-2.5409,0;3.8953,-1.9206,0;3.2322,-1.8313,0;4.8785,-.7088,0;3.537,.5447,0;2.1486,-3.5094,0;1.2467,-3.0775,0;1.4817,-3.7444,0;1.0117,-2.4106,0;1.4436,-1.5087,0;.7767,-1.7437,0;8.5774,1.6381,0;2.6542,1.2847,0;6.6801,-.8926,0;
Duplicates	ChEBI183713_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t0.sdf