CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188724_t0 (103022)

Formula C₂₆H₃₉N₃O₂

MW 425.61

InChIKey XTRSXYIHSDLQAO-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.54478

PSA 73.2

MR 129.061

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.21934

PM7_Total_Energy_ev -4868.98215

PM7_Electronic_Energy_ev -51058.84476

PM7_Dipole_Debye 2.58178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev 0.736

PM7_COSMO_Area_square_ang 416.53

PM7_COSMO_Volue_cubic_ang 570.79

PM7_Electron_Affinity_ev -0.736

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 10.232

PM7_Global_Hardness_ev 5.116

PM7_Global_Softness_ev 0.19546520719311963

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -1.279

PM7_Electrophilicity_ev 1.874941360437842

OPENEYE_Name ~{N}-[2-[(1~{S},3~{S},3~{a}~{R},6~{S},6~{a}~{S},9~{a}~{S},9~{b}~{S})-6~{a}-isocyano-3,6-dimethyl-9-methylene-2,3,3~{a},4,5,6,7,8,9~{a},9~{b}-decahydro-1~{H}-phenalen-1-yl]-1,1-dimethyl-ethyl]-2-(2-oxoazetidin-1-yl)acetamide

SMILES [C-]#[N+]C12CCC(=C)C3C1C(CCC2C)C(CC3CC(C)(C)NC(=O)CN4C(=O)CC4)C

Canonical_SMILES C#[N][C@@]12CCC(=C)[C@@H]3[C@@H]2[C@H](CC[C@@H]1C)[C@H](C[C@H]3CC(NC(=O)CN1CCC1=O)(C)C)C

InChI 1/C26H39N3O2/c1-16-9-11-26(27-6)18(3)7-8-20-17(2)13-19(23(16)24(20)26)14-25(4,5)28-21(30)15-29-12-10-22(29)31/h17-20,23-24H,1,7-15H2,2-5H3,(H,28,30)/f/h28H

InChI_3D 1S/C26H40N3O2/c1-16-9-11-26(27-6)18(3)7-8-20-17(2)13-19(23(16)24(20)26)14-25(4,5)28-21(30)15-29-12-10-22(29)31/h6,17-20,23-24H,1,7-15H2,2-5H3,(H,28,30)/t17-,18-,19-,20+,23-,24-,26-/m0/s1

AuxInfo 1/1/N:4,21,20,22,23,1,10,9,6,7,8,12,11,25,24,2,18,16,17,14,5,3,13,15,26,19,27,29,28,31,30/E:(4,5)/F:m/E:m/CRV:6-1,27+1/rA:70cC-CCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;s2;s3;s6;;s9;;s7;s2;s9;s13s14;s10;s11s13;s11s14;s8s15s16;s16;s18;;;s5;s17;s22s23s25;t1s19;s3s12s24;s5s26;d3;d5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:-2.0756,10.4319,0;1.0938,7.7715,0;.0051,.9999,0;2.8383,7.6325,0;2.4264,2.4018,0;.6631,8.6838,0;;-.3374,8.7636,0;-2.0606,6.2905,0;-2.4874,7.2046,0;.3627,5.2032,0;.9999,-.0051,0;.524,6.939,0;-1.0605,6.2136,0;-.4806,7.0323,0;-1.9073,8.0291,0;.9486,6.0269,0;-.6418,5.2964,0;-.9077,7.9422,0;-3.4924,8.7708,0;-.5002,3.5522,0;3.5939,4.776,0;3.5867,3.3618,0;1.7157,1.6983,0;2.1797,4.7832,0;2.8832,4.0725,0;-1.6509,9.5266,0;1.005,.9948,0;2.1725,3.369,0;-.6984,1.7106,0;3.391,2.138,0;3.1219,8.0442,0;3.0531,7.1809,0;.6162,9.1816,0;1.1453,8.816,0;-.0026,-.5,0;-.5,.0026,0;-.7917,8.9726,0;-.2111,9.2474,0;-2.0135,5.7928,0;-2.5431,6.1593,0;-2.8971,6.918,0;-2.8405,7.5586,0;.8145,4.9888,0;.2304,4.721,0;1.4999,-.0077,0;.9973,-.5051,0;.3115,7.3916,0;-1.2729,6.6662,0;-.2717,6.578,0;-1.7777,8.512,0;1.359,6.3126,0;-1.1257,5.1705,0;-3.7043,8.3179,0;-3.2804,9.2237,0;-3.9452,8.9827,0;-.9985,3.5117,0;-.0018,3.5926,0;-.4597,3.0538,0;3.9457,4.4206,0;3.2422,5.1313,0;3.9493,5.1277,0;3.2314,3.0101,0;3.9421,3.7135,0;3.9385,3.0064,0;2.0674,1.3429,0;1.364,2.0536,0;1.8244,4.4315,0;2.5351,5.135,0;1.6902,3.5009,0;

Duplicates ChEBI188724_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188724_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188724_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188724_t0.sdf

Formula	C₂₆H₃₉N₃O₂
MW	425.61
InChIKey	XTRSXYIHSDLQAO-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.54478
PSA	73.2
MR	129.061
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.21934
PM7_Total_Energy_ev	-4868.98215
PM7_Electronic_Energy_ev	-51058.84476
PM7_Dipole_Debye	2.58178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	0.736
PM7_COSMO_Area_square_ang	416.53
PM7_COSMO_Volue_cubic_ang	570.79
PM7_Electron_Affinity_ev	-0.736
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	10.232
PM7_Global_Hardness_ev	5.116
PM7_Global_Softness_ev	0.19546520719311963
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-1.279
PM7_Electrophilicity_ev	1.874941360437842
OPENEYE_Name	~{N}-[2-[(1~{S},3~{S},3~{a}~{R},6~{S},6~{a}~{S},9~{a}~{S},9~{b}~{S})-6~{a}-isocyano-3,6-dimethyl-9-methylene-2,3,3~{a},4,5,6,7,8,9~{a},9~{b}-decahydro-1~{H}-phenalen-1-yl]-1,1-dimethyl-ethyl]-2-(2-oxoazetidin-1-yl)acetamide
SMILES	[C-]#[N+]C12CCC(=C)C3C1C(CCC2C)C(CC3CC(C)(C)NC(=O)CN4C(=O)CC4)C
Canonical_SMILES	C#[N][C@@]12CCC(=C)[C@@H]3[C@@H]2[C@H](CC[C@@H]1C)[C@H](C[C@H]3CC(NC(=O)CN1CCC1=O)(C)C)C
InChI	1/C26H39N3O2/c1-16-9-11-26(27-6)18(3)7-8-20-17(2)13-19(23(16)24(20)26)14-25(4,5)28-21(30)15-29-12-10-22(29)31/h17-20,23-24H,1,7-15H2,2-5H3,(H,28,30)/f/h28H
InChI_3D	1S/C26H40N3O2/c1-16-9-11-26(27-6)18(3)7-8-20-17(2)13-19(23(16)24(20)26)14-25(4,5)28-21(30)15-29-12-10-22(29)31/h6,17-20,23-24H,1,7-15H2,2-5H3,(H,28,30)/t17-,18-,19-,20+,23-,24-,26-/m0/s1
AuxInfo	1/1/N:4,21,20,22,23,1,10,9,6,7,8,12,11,25,24,2,18,16,17,14,5,3,13,15,26,19,27,29,28,31,30/E:(4,5)/F:m/E:m/CRV:6-1,27+1/rA:70cC-CCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;s2;s3;s6;;s9;;s7;s2;s9;s13s14;s10;s11s13;s11s14;s8s15s16;s16;s18;;;s5;s17;s22s23s25;t1s19;s3s12s24;s5s26;d3;d5;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:-2.0756,10.4319,0;1.0938,7.7715,0;.0051,.9999,0;2.8383,7.6325,0;2.4264,2.4018,0;.6631,8.6838,0;;-.3374,8.7636,0;-2.0606,6.2905,0;-2.4874,7.2046,0;.3627,5.2032,0;.9999,-.0051,0;.524,6.939,0;-1.0605,6.2136,0;-.4806,7.0323,0;-1.9073,8.0291,0;.9486,6.0269,0;-.6418,5.2964,0;-.9077,7.9422,0;-3.4924,8.7708,0;-.5002,3.5522,0;3.5939,4.776,0;3.5867,3.3618,0;1.7157,1.6983,0;2.1797,4.7832,0;2.8832,4.0725,0;-1.6509,9.5266,0;1.005,.9948,0;2.1725,3.369,0;-.6984,1.7106,0;3.391,2.138,0;3.1219,8.0442,0;3.0531,7.1809,0;.6162,9.1816,0;1.1453,8.816,0;-.0026,-.5,0;-.5,.0026,0;-.7917,8.9726,0;-.2111,9.2474,0;-2.0135,5.7928,0;-2.5431,6.1593,0;-2.8971,6.918,0;-2.8405,7.5586,0;.8145,4.9888,0;.2304,4.721,0;1.4999,-.0077,0;.9973,-.5051,0;.3115,7.3916,0;-1.2729,6.6662,0;-.2717,6.578,0;-1.7777,8.512,0;1.359,6.3126,0;-1.1257,5.1705,0;-3.7043,8.3179,0;-3.2804,9.2237,0;-3.9452,8.9827,0;-.9985,3.5117,0;-.0018,3.5926,0;-.4597,3.0538,0;3.9457,4.4206,0;3.2422,5.1313,0;3.9493,5.1277,0;3.2314,3.0101,0;3.9421,3.7135,0;3.9385,3.0064,0;2.0674,1.3429,0;1.364,2.0536,0;1.8244,4.4315,0;2.5351,5.135,0;1.6902,3.5009,0;
Duplicates	ChEBI188724_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188724_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188724_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188724_t0.sdf