CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2819 (850)

Formula C₂₃H₂₆N₄O₃

MW 406.48

InChIKey AILDTIZEPVHXBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 1.5442

PSA 67.55

MR 120.764

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.20267

PM7_Total_Energy_ev -4800.85086

PM7_Electronic_Energy_ev -42296.74346

PM7_Dipole_Debye 4.07328

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 398.17

PM7_COSMO_Volue_cubic_ang 470.34

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.590092018805936

OPENEYE_Name (9~{R})-11-[(9~{R})-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

SMILES c1cc(=O)n2c(c1)C3CC(C2)CN(C3)C(=O)N4CC5c6cccc(=O)n6CC(C5)C4

Canonical_SMILES O=C(N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1

InChI 1/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2

InChI_3D 1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2/t15-,16-,17-,18-/m0/s1

AuxInfo 1/0/N:1,2,5,6,3,4,12,13,18,19,16,17,14,15,22,23,20,21,7,8,9,10,11,26,27,24,25,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)(28,29)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;;;;;;;;;;s7s12s14;s8s13s15;s12s16s18;s13s17s19;s7s9s16;s8s10s17;s11s14s18;s11s15s19;d9;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;/rC:.5157,-.889,0;7.3411,6.1498,0;;8.3688,6.1519,0;1.5455,-.8888,0;6.8263,5.2579,0;2.0517,.0022,0;7.3448,4.374,0;.514,.889,0;8.8817,5.2623,0;6.3356,.8761,0;3.5672,.8861,0;7.3526,2.6196,0;4.0723,-.0006,0;6.3321,2.6255,0;2.0411,1.7728,0;8.8835,3.4979,0;4.0723,1.7632,0;7.8596,1.7436,0;3.0724,.0093,0;6.8406,3.4865,0;3.0619,1.7728,0;8.3731,2.6138,0;1.536,.8911,0;8.3725,4.3761,0;4.5856,.8785,0;6.8368,1.7414,0;.0134,1.7547,0;9.8817,5.263,0;6.8344,.0094,0;.2662,-1.3223,0;7.0906,6.5825,0;-.5,-.0004,0;8.6185,6.5851,0;1.797,-1.3209,0;6.3263,5.2561,0;3.9504,1.2073,0;3.9517,.5665,0;7.4392,2.1271,0;6.8835,2.4464,0;4.541,-.1747,0;3.9814,-.4923,0;5.947,2.3066,0;5.9518,2.95,0;1.5709,1.9428,0;2.1274,2.2653,0;9.2658,3.8201,0;9.2669,3.1769,0;3.9882,2.2561,0;4.5424,1.9334,0;8.3285,1.5699,0;7.7719,1.2513,0;3.0717,-.4907,0;6.408,3.7371,0;3.0643,2.2728,0;8.8049,2.3618,0;

Duplicates ChEBI2819

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2819.sdf

Formula	C₂₃H₂₆N₄O₃
MW	406.48
InChIKey	AILDTIZEPVHXBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	1.5442
PSA	67.55
MR	120.764
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.20267
PM7_Total_Energy_ev	-4800.85086
PM7_Electronic_Energy_ev	-42296.74346
PM7_Dipole_Debye	4.07328
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	398.17
PM7_COSMO_Volue_cubic_ang	470.34
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.590092018805936
OPENEYE_Name	(9~{R})-11-[(9~{R})-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)CN(C3)C(=O)N4CC5c6cccc(=O)n6CC(C5)C4
Canonical_SMILES	O=C(N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
InChI	1/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2
InChI_3D	1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2/t15-,16-,17-,18-/m0/s1
AuxInfo	1/0/N:1,2,5,6,3,4,12,13,18,19,16,17,14,15,22,23,20,21,7,8,9,10,11,26,27,24,25,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)(28,29)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;;;;;;;;;;s7s12s14;s8s13s15;s12s16s18;s13s17s19;s7s9s16;s8s10s17;s11s14s18;s11s15s19;d9;d10;d11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;/rC:.5157,-.889,0;7.3411,6.1498,0;;8.3688,6.1519,0;1.5455,-.8888,0;6.8263,5.2579,0;2.0517,.0022,0;7.3448,4.374,0;.514,.889,0;8.8817,5.2623,0;6.3356,.8761,0;3.5672,.8861,0;7.3526,2.6196,0;4.0723,-.0006,0;6.3321,2.6255,0;2.0411,1.7728,0;8.8835,3.4979,0;4.0723,1.7632,0;7.8596,1.7436,0;3.0724,.0093,0;6.8406,3.4865,0;3.0619,1.7728,0;8.3731,2.6138,0;1.536,.8911,0;8.3725,4.3761,0;4.5856,.8785,0;6.8368,1.7414,0;.0134,1.7547,0;9.8817,5.263,0;6.8344,.0094,0;.2662,-1.3223,0;7.0906,6.5825,0;-.5,-.0004,0;8.6185,6.5851,0;1.797,-1.3209,0;6.3263,5.2561,0;3.9504,1.2073,0;3.9517,.5665,0;7.4392,2.1271,0;6.8835,2.4464,0;4.541,-.1747,0;3.9814,-.4923,0;5.947,2.3066,0;5.9518,2.95,0;1.5709,1.9428,0;2.1274,2.2653,0;9.2658,3.8201,0;9.2669,3.1769,0;3.9882,2.2561,0;4.5424,1.9334,0;8.3285,1.5699,0;7.7719,1.2513,0;3.0717,-.4907,0;6.408,3.7371,0;3.0643,2.2728,0;8.8049,2.3618,0;
Duplicates	ChEBI2819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2819.sdf