CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18360_p7 (6988)

Formula C₂₀H₃₁N₂O₃

MW 347.48

InChIKey UPVPJQNTGLTBPC-WSDUBQPENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

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 1.67

logP 2.4496

PSA 51.05

MR 105.394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.42232

PM7_Total_Energy_ev -4128.32202

PM7_Electronic_Energy_ev -36191.78571

PM7_Dipole_Debye 7.12284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.25

PM7_LUMO_Energy_ev -3.366

PM7_COSMO_Area_square_ang 365.68

PM7_COSMO_Volue_cubic_ang 434.4

PM7_Electron_Affinity_ev 3.366

PM7_Ionization_Energy_ev 12.25

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -7.808

PM7_Electronigativity_ev 7.808

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 6.862321476812247

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

SMILES C1(=O)CCCC2N1CC3CC2C[NH+]4C3CC(CC4)OC(=O)C(=CC)C

Canonical_SMILES C/C=C(/C(=O)O[C@H]1CC[N@@H+]2[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/p+1/fC20H31N2O3/h21H/q+1

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/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1

AuxInfo 1/1/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/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.8524,1.3059,0;

Duplicates ChEBI18360_p7;ChEBI58460

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p7.sdf

Formula	C₂₀H₃₁N₂O₃
MW	347.48
InChIKey	UPVPJQNTGLTBPC-WSDUBQPENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
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	1.67
logP	2.4496
PSA	51.05
MR	105.394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.42232
PM7_Total_Energy_ev	-4128.32202
PM7_Electronic_Energy_ev	-36191.78571
PM7_Dipole_Debye	7.12284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.25
PM7_LUMO_Energy_ev	-3.366
PM7_COSMO_Area_square_ang	365.68
PM7_COSMO_Volue_cubic_ang	434.4
PM7_Electron_Affinity_ev	3.366
PM7_Ionization_Energy_ev	12.25
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-7.808
PM7_Electronigativity_ev	7.808
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	6.862321476812247
OPENEYE_Name	[(1~{R},2~{R},4~{S},7~{S},9~{R},10~{R})-14-oxo-15-aza-7-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl] (~{E})-2-methylbut-2-enoate
SMILES	C1(=O)CCCC2N1CC3CC2C[NH+]4C3CC(CC4)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(/C(=O)O[C@H]1CC[N@@H+]2[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/p+1/fC20H31N2O3/h21H/q+1
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/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1
AuxInfo	1/1/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/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.8524,1.3059,0;
Duplicates	ChEBI18360_p7;ChEBI58460
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18360_p7.sdf