CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183713_t1 (98496)

Formula C₂₂H₂₃N₅O₂

MW 389.46

InChIKey HDUJDHYHQGYAPV-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 1.9476

PSA 90.45

MR 120.187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.34484

PM7_Total_Energy_ev -4532.52903

PM7_Electronic_Energy_ev -40954.23716

PM7_Dipole_Debye 3.33581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -1.618

PM7_COSMO_Area_square_ang 376.62

PM7_COSMO_Volue_cubic_ang 464.11

PM7_Electron_Affinity_ev 1.618

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 6.963

PM7_Global_Hardness_ev 3.4815

PM7_Global_Softness_ev 0.28723251472066635

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -0.870375

PM7_Electrophilicity_ev 3.734726446933793

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

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

Canonical_SMILES C=CC([C@@]12C[C@@H]3N([C@@H]1Nc1c2cccc1)C(=O)C(=NC3=O)Cc1cnc[nH]1)(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/h4-8,11-12,17,20,26H,1,9-10H2,2-3H3,(H,23,24)/f/h24H

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/h4-8,11-12,17,20,26H,1,9-10H2,2-3H3,(H,23,24)/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;;;s9s10;d13;;s12s16;;s7s16s18;;;s15s19s20s21;s5d6;s6s9;s8s18;d10s12;s11s17s18;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s24;s25;/rC:.1782,-.9896,0;;1.1255,-1.3326,0;.769,.6466,0;8.5298,1.3163,0;8.4145,2.934,0;1.8882,-.6815,0;1.7099,.308,0;7.5596,1.5585,0;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;9.0584,2.1668,0;7.484,2.5559,0;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;8.7177,.8529,0;8.5349,3.4193,0;2.6959,-4.1031,0;3.5593,-4.0365,0;7.1178,.5314,0;6.4729,1.2957,0;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;7.0589,2.8191,0;2.6542,1.2847,0;

Duplicates ChEBI183713_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t1.sdf

Formula	C₂₂H₂₃N₅O₂
MW	389.46
InChIKey	HDUJDHYHQGYAPV-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	1.9476
PSA	90.45
MR	120.187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.34484
PM7_Total_Energy_ev	-4532.52903
PM7_Electronic_Energy_ev	-40954.23716
PM7_Dipole_Debye	3.33581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-1.618
PM7_COSMO_Area_square_ang	376.62
PM7_COSMO_Volue_cubic_ang	464.11
PM7_Electron_Affinity_ev	1.618
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	6.963
PM7_Global_Hardness_ev	3.4815
PM7_Global_Softness_ev	0.28723251472066635
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-0.870375
PM7_Electrophilicity_ev	3.734726446933793
OPENEYE_Name	(1~{S},7~{S},9~{R})-9-(1,1-dimethylallyl)-4-(1~{H}-imidazol-5-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-4,10,12,14-tetraene-3,6-dione
SMILES	c1ccc2c(c1)C3(CC4C(=O)N=C(C(=O)N4C3N2)Cc5cnc[nH]5)C(C=C)(C)C
Canonical_SMILES	C=CC([C@@]12C[C@@H]3N([C@@H]1Nc1c2cccc1)C(=O)C(=NC3=O)Cc1cnc[nH]1)(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/h4-8,11-12,17,20,26H,1,9-10H2,2-3H3,(H,23,24)/f/h24H
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/h4-8,11-12,17,20,26H,1,9-10H2,2-3H3,(H,23,24)/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;;;s9s10;d13;;s12s16;;s7s16s18;;;s15s19s20s21;s5d6;s6s9;s8s18;d10s12;s11s17s18;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s24;s25;/rC:.1782,-.9896,0;;1.1255,-1.3326,0;.769,.6466,0;8.5298,1.3163,0;8.4145,2.934,0;1.8882,-.6815,0;1.7099,.308,0;7.5596,1.5585,0;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;9.0584,2.1668,0;7.484,2.5559,0;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;8.7177,.8529,0;8.5349,3.4193,0;2.6959,-4.1031,0;3.5593,-4.0365,0;7.1178,.5314,0;6.4729,1.2957,0;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;7.0589,2.8191,0;2.6542,1.2847,0;
Duplicates	ChEBI183713_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183713_t1.sdf