CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18360_p0 (6987)

Formula C₂₀H₃₀N₂O₃

MW 346.47

InChIKey UPVPJQNTGLTBPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.2354

PSA 49.85

MR 104.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.62648

PM7_Total_Energy_ev -4120.83661

PM7_Electronic_Energy_ev -35480.63725

PM7_Dipole_Debye 7.76192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev 0.046

PM7_COSMO_Area_square_ang 366.7

PM7_COSMO_Volue_cubic_ang 432.22

PM7_Electron_Affinity_ev -0.046

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.1194943135896547

OPENEYE_Name [(1~{R},2~{R},4~{S},7~{S},9~{R},10~{R})-14-oxo-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl] (~{E})-2-methylbut-2-enoate

SMILES C1(=O)CCCC2N1CC3CC2CN4C3CC(CC4)OC(=O)C(=CC)C

Canonical_SMILES C/C=C(/C(=O)O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2)C

InChI 1/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3

InChI_3D 1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15-,16+,17-,18-/m1/s1

AuxInfo 1/0/N:19,20,2,6,7,5,8,11,9,10,13,12,3,15,14,18,16,17,1,4,22,21,23,24,25/rA:55cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s3;s1;s5;s6;;;;s8;;;s9s12;s9s13;s7s15;s10s14;s8s10;s2;s3;s1s12s16;s11s13s17;d1;d4;s4s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:.5179,.8914,0;6.7803,5.9174,0;6.0182,5.2699,0;6.1979,4.2862,0;;.5159,-.8934,0;1.5496,-.8954,0;6.1356,1.7696,0;3.5826,.8787,0;4.5867,2.6493,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;5.6156,2.655,0;7.7221,5.5812,0;5.0764,5.6062,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;7.1397,3.95,0;5.4359,3.6387,0;6.6904,6.4093,0;-.3833,-.3211,0;-.3824,.3221,0;.6021,-1.3859,0;.046,-1.0641,0;2.0199,-1.0652,0;1.4629,-1.3878,0;6.5165,2.0935,0;6.5204,1.4504,0;3.9661,1.1996,0;3.9665,.5584,0;4.1152,2.8156,0;4.6697,3.1424,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;6.0843,2.8292,0;7.8902,6.0521,0;7.554,5.1103,0;8.193,5.4131,0;4.9083,5.1353,0;5.2445,6.077,0;4.6055,5.7743,0;

Duplicates ChEBI18360_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p0.sdf

Formula	C₂₀H₃₀N₂O₃
MW	346.47
InChIKey	UPVPJQNTGLTBPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.2354
PSA	49.85
MR	104.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.62648
PM7_Total_Energy_ev	-4120.83661
PM7_Electronic_Energy_ev	-35480.63725
PM7_Dipole_Debye	7.76192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	0.046
PM7_COSMO_Area_square_ang	366.7
PM7_COSMO_Volue_cubic_ang	432.22
PM7_Electron_Affinity_ev	-0.046
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.1194943135896547
OPENEYE_Name	[(1~{R},2~{R},4~{S},7~{S},9~{R},10~{R})-14-oxo-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl] (~{E})-2-methylbut-2-enoate
SMILES	C1(=O)CCCC2N1CC3CC2CN4C3CC(CC4)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(/C(=O)O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2)C
InChI	1/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3
InChI_3D	1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15-,16+,17-,18-/m1/s1
AuxInfo	1/0/N:19,20,2,6,7,5,8,11,9,10,13,12,3,15,14,18,16,17,1,4,22,21,23,24,25/rA:55cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s3;s1;s5;s6;;;;s8;;;s9s12;s9s13;s7s15;s10s14;s8s10;s2;s3;s1s12s16;s11s13s17;d1;d4;s4s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:.5179,.8914,0;6.7803,5.9174,0;6.0182,5.2699,0;6.1979,4.2862,0;;.5159,-.8934,0;1.5496,-.8954,0;6.1356,1.7696,0;3.5826,.8787,0;4.5867,2.6493,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;5.6156,2.655,0;7.7221,5.5812,0;5.0764,5.6062,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;7.1397,3.95,0;5.4359,3.6387,0;6.6904,6.4093,0;-.3833,-.3211,0;-.3824,.3221,0;.6021,-1.3859,0;.046,-1.0641,0;2.0199,-1.0652,0;1.4629,-1.3878,0;6.5165,2.0935,0;6.5204,1.4504,0;3.9661,1.1996,0;3.9665,.5584,0;4.1152,2.8156,0;4.6697,3.1424,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;6.0843,2.8292,0;7.8902,6.0521,0;7.554,5.1103,0;8.193,5.4131,0;4.9083,5.1353,0;5.2445,6.077,0;4.6055,5.7743,0;
Duplicates	ChEBI18360_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p0.sdf