CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188682_p7 (102989)

Formula C₂₄H₂₇N₂O₃

MW 391.49

InChIKey IBDFFSJHPFBKGZ-KVJPYWHQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 4

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 3.06

logP 3.3672

PSA 52.74

MR 115.873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.57288

PM7_Total_Energy_ev -4563.9071

PM7_Electronic_Energy_ev -42460.60011

PM7_Dipole_Debye 17.1987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.62

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 384.51

PM7_COSMO_Volue_cubic_ang 465.63

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 11.62

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -7.7645

PM7_Electronigativity_ev 7.7645

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 7.818371190507068

OPENEYE_Name ethyl (1~{R},13~{S},14~{S},16~{S},19~{S})-14-ethyl-9-oxo-8-aza-16-azoniahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate

SMILES c1ccc-2c(c1)C34c5n2c(=O)c(cc5C6CC3[NH+](CC4)CC6CC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc2[C@H]3C[C@H]4[C@@]5(c2n(c1=O)c1ccccc51)CC[N@H+]4C[C@H]3CC

InChI 1/C24H26N2O3/c1-3-14-13-25-10-9-24-18-7-5-6-8-19(18)26-21(24)16(15(14)12-20(24)25)11-17(22(26)27)23(28)29-4-2/h5-8,11,14-15,20H,3-4,9-10,12-13H2,1-2H3/p+1/fC24H27N2O3/h25H/q+1

InChI_3D 1S/C24H26N2O3/c1-3-14-13-25-10-9-24-18-7-5-6-8-19(18)26-21(24)16(15(14)12-20(24)25)11-17(22(26)27)23(28)29-4-2/h5-8,11,14-15,20H,3-4,9-10,12-13H2,1-2H3/p+1/t14-,15+,20+,24-/m1/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,13,15,7,14,16,18,17,9,8,5,6,19,10,11,12,20,26,25,27,28,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;s8;;;s13;;s9s14;s16s17;s14;s5s10s13s19;;;s18s21;s22;s6s10s11;s15s16s19;d11;d12;s12s24;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:.0052,1.0136,0;;.8807,1.5188,0;.8705,-.5084,0;1.7567,1.0048,0;1.7515,-.0088,0;4.3665,-1.5302,0;3.4903,-2.0337,0;4.3788,-.5212,0;3.5068,-.015,0;2.6202,-1.5198,0;3.4843,-3.0337,0;3.4964,2.0119,0;5.2562,.9814,0;4.377,2.5135,0;6.1226,1.5051,0;5.2541,-.0244,0;6.1278,.4915,0;4.3856,1.4945,0;3.5136,.9935,0;8.8328,.9872,0;2.6034,-5.5285,0;7.8492,.807,0;2.6094,-4.5285,0;2.6274,-.5143,0;5.2575,2.0067,0;1.7499,-2.0124,0;4.3474,-3.5388,0;2.6153,-3.5285,0;-.4271,1.2648,0;-.4343,-.2478,0;.8825,2.0188,0;.8673,-1.0084,0;4.7977,-1.7833,0;3.0048,1.9205,0;3.3246,2.4814,0;5.4303,1.4501,0;5.7482,.8924,0;4.0569,2.8976,0;4.6988,2.8962,0;6.2934,1.9751,0;6.6153,1.4197,0;5.5046,-.4571,0;6.3027,.0231,0;4.3828,.9945,0;8.9229,.4954,0;8.7427,1.479,0;9.3246,1.0773,0;3.1034,-5.5315,0;2.1034,-5.5255,0;2.6004,-6.0285,0;7.9393,.3151,0;7.759,1.2988,0;3.1094,-4.5315,0;2.1094,-4.5255,0;5.5076,2.4396,0;

Duplicates ChEBI188682_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188682_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188682_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188682_p7.sdf

Formula	C₂₄H₂₇N₂O₃
MW	391.49
InChIKey	IBDFFSJHPFBKGZ-KVJPYWHQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	4
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	3.06
logP	3.3672
PSA	52.74
MR	115.873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.57288
PM7_Total_Energy_ev	-4563.9071
PM7_Electronic_Energy_ev	-42460.60011
PM7_Dipole_Debye	17.1987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.62
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	384.51
PM7_COSMO_Volue_cubic_ang	465.63
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	11.62
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-7.7645
PM7_Electronigativity_ev	7.7645
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	7.818371190507068
OPENEYE_Name	ethyl (1~{R},13~{S},14~{S},16~{S},19~{S})-14-ethyl-9-oxo-8-aza-16-azoniahexacyclo[11.5.2.1^{1,8}.0^{2,7}.0^{16,19}.0^{12,21}]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate
SMILES	c1ccc-2c(c1)C34c5n2c(=O)c(cc5C6CC3[NH+](CC4)CC6CC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc2[C@H]3C[C@H]4[C@@]5(c2n(c1=O)c1ccccc51)CC[N@H+]4C[C@H]3CC
InChI	1/C24H26N2O3/c1-3-14-13-25-10-9-24-18-7-5-6-8-19(18)26-21(24)16(15(14)12-20(24)25)11-17(22(26)27)23(28)29-4-2/h5-8,11,14-15,20H,3-4,9-10,12-13H2,1-2H3/p+1/fC24H27N2O3/h25H/q+1
InChI_3D	1S/C24H26N2O3/c1-3-14-13-25-10-9-24-18-7-5-6-8-19(18)26-21(24)16(15(14)12-20(24)25)11-17(22(26)27)23(28)29-4-2/h5-8,11,14-15,20H,3-4,9-10,12-13H2,1-2H3/p+1/t14-,15+,20+,24-/m1/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,13,15,7,14,16,18,17,9,8,5,6,19,10,11,12,20,26,25,27,28,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;s8;;;s13;;s9s14;s16s17;s14;s5s10s13s19;;;s18s21;s22;s6s10s11;s15s16s19;d11;d12;s12s24;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:.0052,1.0136,0;;.8807,1.5188,0;.8705,-.5084,0;1.7567,1.0048,0;1.7515,-.0088,0;4.3665,-1.5302,0;3.4903,-2.0337,0;4.3788,-.5212,0;3.5068,-.015,0;2.6202,-1.5198,0;3.4843,-3.0337,0;3.4964,2.0119,0;5.2562,.9814,0;4.377,2.5135,0;6.1226,1.5051,0;5.2541,-.0244,0;6.1278,.4915,0;4.3856,1.4945,0;3.5136,.9935,0;8.8328,.9872,0;2.6034,-5.5285,0;7.8492,.807,0;2.6094,-4.5285,0;2.6274,-.5143,0;5.2575,2.0067,0;1.7499,-2.0124,0;4.3474,-3.5388,0;2.6153,-3.5285,0;-.4271,1.2648,0;-.4343,-.2478,0;.8825,2.0188,0;.8673,-1.0084,0;4.7977,-1.7833,0;3.0048,1.9205,0;3.3246,2.4814,0;5.4303,1.4501,0;5.7482,.8924,0;4.0569,2.8976,0;4.6988,2.8962,0;6.2934,1.9751,0;6.6153,1.4197,0;5.5046,-.4571,0;6.3027,.0231,0;4.3828,.9945,0;8.9229,.4954,0;8.7427,1.479,0;9.3246,1.0773,0;3.1034,-5.5315,0;2.1034,-5.5255,0;2.6004,-6.0285,0;7.9393,.3151,0;7.759,1.2988,0;3.1094,-4.5315,0;2.1094,-4.5255,0;5.5076,2.4396,0;
Duplicates	ChEBI188682_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188682_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188682_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188682_p7.sdf