CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182285_s0_p7 (97476)

Formula C₂₂H₂₇N₂O₅

MW 399.47

InChIKey JVIKUDVTJCANPX-OLBFQMNBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 7

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.0636

PSA 81.46

MR 111.552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.6422

PM7_Total_Energy_ev -4908.217

PM7_Electronic_Energy_ev -46960.74304

PM7_Dipole_Debye 9.04078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.186

PM7_LUMO_Energy_ev -3.239

PM7_COSMO_Area_square_ang 349.05

PM7_COSMO_Volue_cubic_ang 449.21

PM7_Electron_Affinity_ev 3.239

PM7_Ionization_Energy_ev 11.186

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -7.2125

PM7_Electronigativity_ev 7.2125

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 6.545886026173399

OPENEYE_Name methyl (1~{R},12~{S},15~{S},19~{S},21~{R},24~{R})-21-hydroxy-5,7-dioxa-2-aza-15-azoniaheptacyclo[17.2.2.1^{12,15}.0^{1,12}.0^{3,11}.0^{4,8}.0^{19,24}]tetracosa-3(11),4(8),9-triene-21-carboxylate

SMILES c1cc2c(c3c1C45CC[NH+]6C4C7(CCC6)CCC5(N3)C(C7)(C(=O)OC)O)OCO2

Canonical_SMILES COC(=O)[C@@]1(O)C[C@]23CCC[N@@H+]4[C@H]3[C@]3([C@@]1(CC2)Nc1c3ccc2c1OCO2)CC4

InChI 1/C22H26N2O5/c1-27-18(25)21(26)11-19-5-2-9-24-10-8-20(17(19)24)13-3-4-14-16(29-12-28-14)15(13)23-22(20,21)7-6-19/h3-4,17,23,26H,2,5-12H2,1H3/p+1/fC22H27N2O5/h24H/q+1

InChI_3D 1S/C22H26N2O5/c1-27-18(25)21(26)11-19-5-2-9-24-10-8-20(17(19)24)13-3-4-14-16(29-12-28-14)15(13)23-22(20,21)7-6-19/h3-4,17,23,26H,2,5-12H2,1H3/p+1/t17-,19+,20+,21+,22-/m1/s1

AuxInfo 1/1/N:22,8,1,2,9,10,11,12,14,15,13,16,3,5,4,6,17,7,20,18,19,21,23,24,25,28,29,26,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;s8;;s10;;;s8;s12;;;s3s12s17;s7s13;s9s10s13s17;s11s18s19;;s4s21;s14s15s17;d7;s5s16;s6s16;s19;s7s22;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s22;s22;s23;s28;s24;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;4.7551,4.7613,0;1.7737,3.7267,0;.8601,3.32,0;.8601,3.32,0;1.7737,3.7267,0;2.6473,.5352,0;4.3052,2.9579,0;2.5827,3.1389,0;3.1473,1.4013,0;.5,-3.2709,0;1.5646,1.7377,0;1.6691,.7431,0;3.4962,3.5457,0;.7556,2.3255,0;2.5827,3.1389,0;6.4357,5.1803,0;3.5608,3.3468,0;2.4781,2.1444,0;4.5131,5.7316,0;-.309,-2.6831,0;1.309,-2.6831,0;2.5176,4.9965,0;5.7163,4.4857,0;-.25,.433,0;-1,-.866,0;1.4941,4.1412,0;2.1333,4.074,0;.3613,3.2851,0;.7392,3.8051,0;.3613,3.2851,0;.7392,3.8051,0;1.4941,4.1412,0;2.1333,4.074,0;3.1041,.3319,0;2.4928,.0597,0;4.5244,3.4073,0;4.7859,2.8201,0;2.8019,3.5883,0;3.0633,3.0011,0;3.4818,1.7728,0;3.5518,1.1074,0;.8346,-3.6425,0;.1654,-3.6425,0;1.6686,2.2267,0;6.783,4.8207,0;6.0883,5.54,0;6.7953,5.5277,0;3.7642,3.8036,0;2.7368,5.4459,0;2.3742,1.6553,0;

Duplicates ChEBI182285_s0_p7;ChEBI190971_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182285_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182285_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182285_s0_p7.sdf

Formula	C₂₂H₂₇N₂O₅
MW	399.47
InChIKey	JVIKUDVTJCANPX-OLBFQMNBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	7
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.0636
PSA	81.46
MR	111.552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.6422
PM7_Total_Energy_ev	-4908.217
PM7_Electronic_Energy_ev	-46960.74304
PM7_Dipole_Debye	9.04078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.186
PM7_LUMO_Energy_ev	-3.239
PM7_COSMO_Area_square_ang	349.05
PM7_COSMO_Volue_cubic_ang	449.21
PM7_Electron_Affinity_ev	3.239
PM7_Ionization_Energy_ev	11.186
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-7.2125
PM7_Electronigativity_ev	7.2125
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	6.545886026173399
OPENEYE_Name	methyl (1~{R},12~{S},15~{S},19~{S},21~{R},24~{R})-21-hydroxy-5,7-dioxa-2-aza-15-azoniaheptacyclo[17.2.2.1^{12,15}.0^{1,12}.0^{3,11}.0^{4,8}.0^{19,24}]tetracosa-3(11),4(8),9-triene-21-carboxylate
SMILES	c1cc2c(c3c1C45CC[NH+]6C4C7(CCC6)CCC5(N3)C(C7)(C(=O)OC)O)OCO2
Canonical_SMILES	COC(=O)[C@@]1(O)C[C@]23CCC[N@@H+]4[C@H]3[C@]3([C@@]1(CC2)Nc1c3ccc2c1OCO2)CC4
InChI	1/C22H26N2O5/c1-27-18(25)21(26)11-19-5-2-9-24-10-8-20(17(19)24)13-3-4-14-16(29-12-28-14)15(13)23-22(20,21)7-6-19/h3-4,17,23,26H,2,5-12H2,1H3/p+1/fC22H27N2O5/h24H/q+1
InChI_3D	1S/C22H26N2O5/c1-27-18(25)21(26)11-19-5-2-9-24-10-8-20(17(19)24)13-3-4-14-16(29-12-28-14)15(13)23-22(20,21)7-6-19/h3-4,17,23,26H,2,5-12H2,1H3/p+1/t17-,19+,20+,21+,22-/m1/s1
AuxInfo	1/1/N:22,8,1,2,9,10,11,12,14,15,13,16,3,5,4,6,17,7,20,18,19,21,23,24,25,28,29,26,27/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;s8;;s10;;;s8;s12;;;s3s12s17;s7s13;s9s10s13s17;s11s18s19;;s4s21;s14s15s17;d7;s5s16;s6s16;s19;s7s22;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s22;s22;s23;s28;s24;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;4.7551,4.7613,0;1.7737,3.7267,0;.8601,3.32,0;.8601,3.32,0;1.7737,3.7267,0;2.6473,.5352,0;4.3052,2.9579,0;2.5827,3.1389,0;3.1473,1.4013,0;.5,-3.2709,0;1.5646,1.7377,0;1.6691,.7431,0;3.4962,3.5457,0;.7556,2.3255,0;2.5827,3.1389,0;6.4357,5.1803,0;3.5608,3.3468,0;2.4781,2.1444,0;4.5131,5.7316,0;-.309,-2.6831,0;1.309,-2.6831,0;2.5176,4.9965,0;5.7163,4.4857,0;-.25,.433,0;-1,-.866,0;1.4941,4.1412,0;2.1333,4.074,0;.3613,3.2851,0;.7392,3.8051,0;.3613,3.2851,0;.7392,3.8051,0;1.4941,4.1412,0;2.1333,4.074,0;3.1041,.3319,0;2.4928,.0597,0;4.5244,3.4073,0;4.7859,2.8201,0;2.8019,3.5883,0;3.0633,3.0011,0;3.4818,1.7728,0;3.5518,1.1074,0;.8346,-3.6425,0;.1654,-3.6425,0;1.6686,2.2267,0;6.783,4.8207,0;6.0883,5.54,0;6.7953,5.5277,0;3.7642,3.8036,0;2.7368,5.4459,0;2.3742,1.6553,0;
Duplicates	ChEBI182285_s0_p7;ChEBI190971_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182285_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182285_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182285_s0_p7.sdf