CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189108 (103358)

Formula C₁₅H₂₅N₃O₃

MW 295.38

InChIKey UCOHLBPVAYDLQD-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.8681

PSA 78.51

MR 90.8354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.91586

PM7_Total_Energy_ev -3625.868

PM7_Electronic_Energy_ev -29396.1237

PM7_Dipole_Debye 6.9482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev 0.483

PM7_COSMO_Area_square_ang 305.5

PM7_COSMO_Volue_cubic_ang 376.02

PM7_Electron_Affinity_ev -0.483

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 9.963

PM7_Global_Hardness_ev 4.9815

PM7_Global_Softness_ev 0.20074274816822243

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -1.245375

PM7_Electrophilicity_ev 2.0311655374887083

OPENEYE_Name (3~{S},6~{S},11~{a}~{S})-3,6-diisopropyl-2,3,5,6,9,10,11,11~{a}-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione

SMILES C1(=O)C2CCCN2C(=O)C(NC(=O)C(N1)C(C)C)C(C)C

Canonical_SMILES CC([C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)C(C)C)C

InChI 1/C15H25N3O3/c1-8(2)11-14(20)17-12(9(3)4)15(21)18-7-5-6-10(18)13(19)16-11/h8-12H,5-7H2,1-4H3,(H,16,19)(H,17,20)/f/h16-17H

InChI_3D 1S/C15H25N3O3/c1-8(2)11-14(20)17-12(9(3)4)15(21)18-7-5-6-10(18)13(19)16-11/h8-12H,5-7H2,1-4H3,(H,16,19)(H,17,20)/t10-,11-,12-/m0/s1

AuxInfo 1/1/N:10,11,12,13,4,5,6,14,15,7,8,9,1,2,3,16,17,18,19,20,21/E:(1,2)(3,4)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s3;;;;;s8s10s11;s9s12s13;s1s8;s2s9;s3s6s7;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:2.4072,1.0079,0;;2.4072,-1.0021,0;4.824,-.0105,0;4.2377,.8057,0;4.2288,-.8205,0;3.2801,.5004,0;.5883,.8095,0;1.54,-.5003,0;-.4271,2.5506,0;-1.7932,2.1846,0;2.9828,-1.9078,0;2.2964,-3.1442,0;-.9272,1.6846,0;2.0213,-2.1828,0;1.5399,.5004,0;.5883,-.8096,0;3.2747,-.5046,0;2.4058,2.0079,0;-1,0,0;2.4053,-2.0021,0;5.1974,.3221,0;5.1938,-.3471,0;4.0368,1.2636,0;4.6721,1.0533,0;4.6604,-1.0729,0;4.0229,-1.2761,0;2.846,.2522,0;.7917,1.2663,0;1.3051,-.9417,0;-.8601,2.8006,0;-.1771,2.9836,0;.0059,2.3006,0;-1.5432,2.6176,0;-2.0432,1.7516,0;-2.2262,2.4347,0;3.1203,-2.3885,0;2.8452,-1.4271,0;3.4635,-1.7703,0;1.8156,-3.2818,0;2.7771,-3.0067,0;2.4339,-3.625,0;-1.1772,1.2516,0;1.5406,-2.3203,0;1.4862,.9975,0;.4338,-1.2851,0;

Duplicates ChEBI189108

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189108.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189108.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189108.sdf

Formula	C₁₅H₂₅N₃O₃
MW	295.38
InChIKey	UCOHLBPVAYDLQD-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.8681
PSA	78.51
MR	90.8354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.91586
PM7_Total_Energy_ev	-3625.868
PM7_Electronic_Energy_ev	-29396.1237
PM7_Dipole_Debye	6.9482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	0.483
PM7_COSMO_Area_square_ang	305.5
PM7_COSMO_Volue_cubic_ang	376.02
PM7_Electron_Affinity_ev	-0.483
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	9.963
PM7_Global_Hardness_ev	4.9815
PM7_Global_Softness_ev	0.20074274816822243
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-1.245375
PM7_Electrophilicity_ev	2.0311655374887083
OPENEYE_Name	(3~{S},6~{S},11~{a}~{S})-3,6-diisopropyl-2,3,5,6,9,10,11,11~{a}-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
SMILES	C1(=O)C2CCCN2C(=O)C(NC(=O)C(N1)C(C)C)C(C)C
Canonical_SMILES	CC([C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)C(C)C)C
InChI	1/C15H25N3O3/c1-8(2)11-14(20)17-12(9(3)4)15(21)18-7-5-6-10(18)13(19)16-11/h8-12H,5-7H2,1-4H3,(H,16,19)(H,17,20)/f/h16-17H
InChI_3D	1S/C15H25N3O3/c1-8(2)11-14(20)17-12(9(3)4)15(21)18-7-5-6-10(18)13(19)16-11/h8-12H,5-7H2,1-4H3,(H,16,19)(H,17,20)/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:10,11,12,13,4,5,6,14,15,7,8,9,1,2,3,16,17,18,19,20,21/E:(1,2)(3,4)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s3;;;;;s8s10s11;s9s12s13;s1s8;s2s9;s3s6s7;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:2.4072,1.0079,0;;2.4072,-1.0021,0;4.824,-.0105,0;4.2377,.8057,0;4.2288,-.8205,0;3.2801,.5004,0;.5883,.8095,0;1.54,-.5003,0;-.4271,2.5506,0;-1.7932,2.1846,0;2.9828,-1.9078,0;2.2964,-3.1442,0;-.9272,1.6846,0;2.0213,-2.1828,0;1.5399,.5004,0;.5883,-.8096,0;3.2747,-.5046,0;2.4058,2.0079,0;-1,0,0;2.4053,-2.0021,0;5.1974,.3221,0;5.1938,-.3471,0;4.0368,1.2636,0;4.6721,1.0533,0;4.6604,-1.0729,0;4.0229,-1.2761,0;2.846,.2522,0;.7917,1.2663,0;1.3051,-.9417,0;-.8601,2.8006,0;-.1771,2.9836,0;.0059,2.3006,0;-1.5432,2.6176,0;-2.0432,1.7516,0;-2.2262,2.4347,0;3.1203,-2.3885,0;2.8452,-1.4271,0;3.4635,-1.7703,0;1.8156,-3.2818,0;2.7771,-3.0067,0;2.4339,-3.625,0;-1.1772,1.2516,0;1.5406,-2.3203,0;1.4862,.9975,0;.4338,-1.2851,0;
Duplicates	ChEBI189108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189108.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189108.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189108.sdf