CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197437_p7 (2540307)

Formula C₂₀H₂₅N₂O₅

MW 373.43

InChIKey NFFDWQHQHAKJON-QXWJFBQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 0.6885

PSA 96.22

MR 102.347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.6936

PM7_Total_Energy_ev -4635.6382

PM7_Electronic_Energy_ev -41970.63427

PM7_Dipole_Debye 6.57205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.341

PM7_LUMO_Energy_ev -3.192

PM7_COSMO_Area_square_ang 341.13

PM7_COSMO_Volue_cubic_ang 425.88

PM7_Electron_Affinity_ev 3.192

PM7_Ionization_Energy_ev 11.341

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -7.2665

PM7_Electronigativity_ev 7.2665

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 6.479570775555283

OPENEYE_Name methyl (2~{S},6~{S},7~{S},8~{R},11~{S})-6-hydroxy-7-(hydroxymethyl)-4-oxa-20-aza-11-azoniapentacyclo[11.7.0.0^{2,8}.0^{7,11}.0^{14,19}]icosa-1(13),14,16,18-tetraene-2-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C4(COCC(C5(C4CC[NH+]5C3)CO)O)C(=O)OC

Canonical_SMILES COC(=O)[C@]12COC[C@H]([C@]3([C@@H]2CC[N@H+]3Cc2c1[nH]c1c2cccc1)CO)O

InChI 1/C20H24N2O5/c1-26-18(25)19-11-27-9-16(24)20(10-23)15(19)6-7-22(20)8-13-12-4-2-3-5-14(12)21-17(13)19/h2-5,15-16,21,23-24H,6-11H2,1H3/p+1/fC20H25N2O5/h22H/q+1

InChI_3D 1S/C20H24N2O5/c1-26-18(25)19-11-27-9-16(24)20(10-23)15(19)6-7-22(20)8-13-12-4-2-3-5-14(12)21-17(13)19/h2-5,15-16,21,23-24H,6-11H2,1H3/p+1/t15-,16-,19+,20-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,11,12,10,13,20,14,5,6,7,15,16,8,9,17,18,21,22,26,25,23,27,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;s11;;;s11;s13;s8s9s14s15;s15s16;;s18;s7s8;s10s12s18;d9;s13s14;s16;s20;s9s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s21;s25;s26;s22;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;3.6343,-.8693,0;5.5627,-4.5899,0;3.5993,-2.9187,0;3.9646,-3.8496,0;4.6066,-4.5183,0;3.0881,-3.5482,0;4.3717,-2.2836,0;5.319,-3.8165,0;3.4254,-2.6068,0;5.2144,-2.8219,0;4.6733,.5165,0;6.7031,-1.902,0;1.6691,-2.4752,0;4.9629,-3.7898,0;2.8342,-.2695,0;3.6138,-4.3989,0;6.2653,-3.4933,0;7.5538,-1.3763,0;4.5539,-.4763,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;5.6593,-5.0805,0;5.1059,-4.7933,0;3.1555,-3.149,0;3.3239,-2.5014,0;4.0466,-4.3428,0;3.4827,-3.9826,0;5.028,-4.7874,0;4.4379,-4.989,0;2.7319,-3.8991,0;2.6667,-3.279,0;4.7971,-2.0208,0;5.5818,-4.2418,0;5.1697,.4568,0;4.1768,.5762,0;4.733,1.013,0;6.4403,-1.4767,0;6.966,-2.3273,0;1.5652,-2.9643,0;6.6418,-3.8222,0;7.5389,-.8765,0;4.6453,-3.4036,0;

Duplicates CHEMBL5197437_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197437_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197437_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197437_p7.sdf

Formula	C₂₀H₂₅N₂O₅
MW	373.43
InChIKey	NFFDWQHQHAKJON-QXWJFBQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	0.6885
PSA	96.22
MR	102.347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.6936
PM7_Total_Energy_ev	-4635.6382
PM7_Electronic_Energy_ev	-41970.63427
PM7_Dipole_Debye	6.57205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.341
PM7_LUMO_Energy_ev	-3.192
PM7_COSMO_Area_square_ang	341.13
PM7_COSMO_Volue_cubic_ang	425.88
PM7_Electron_Affinity_ev	3.192
PM7_Ionization_Energy_ev	11.341
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-7.2665
PM7_Electronigativity_ev	7.2665
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	6.479570775555283
OPENEYE_Name	methyl (2~{S},6~{S},7~{S},8~{R},11~{S})-6-hydroxy-7-(hydroxymethyl)-4-oxa-20-aza-11-azoniapentacyclo[11.7.0.0^{2,8}.0^{7,11}.0^{14,19}]icosa-1(13),14,16,18-tetraene-2-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C4(COCC(C5(C4CC[NH+]5C3)CO)O)C(=O)OC
Canonical_SMILES	COC(=O)[C@]12COC[C@H]([C@]3([C@@H]2CC[N@H+]3Cc2c1[nH]c1c2cccc1)CO)O
InChI	1/C20H24N2O5/c1-26-18(25)19-11-27-9-16(24)20(10-23)15(19)6-7-22(20)8-13-12-4-2-3-5-14(12)21-17(13)19/h2-5,15-16,21,23-24H,6-11H2,1H3/p+1/fC20H25N2O5/h22H/q+1
InChI_3D	1S/C20H24N2O5/c1-26-18(25)19-11-27-9-16(24)20(10-23)15(19)6-7-22(20)8-13-12-4-2-3-5-14(12)21-17(13)19/h2-5,15-16,21,23-24H,6-11H2,1H3/p+1/t15-,16-,19+,20-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,11,12,10,13,20,14,5,6,7,15,16,8,9,17,18,21,22,26,25,23,27,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;s11;;;s11;s13;s8s9s14s15;s15s16;;s18;s7s8;s10s12s18;d9;s13s14;s16;s20;s9s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s21;s25;s26;s22;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;3.6343,-.8693,0;5.5627,-4.5899,0;3.5993,-2.9187,0;3.9646,-3.8496,0;4.6066,-4.5183,0;3.0881,-3.5482,0;4.3717,-2.2836,0;5.319,-3.8165,0;3.4254,-2.6068,0;5.2144,-2.8219,0;4.6733,.5165,0;6.7031,-1.902,0;1.6691,-2.4752,0;4.9629,-3.7898,0;2.8342,-.2695,0;3.6138,-4.3989,0;6.2653,-3.4933,0;7.5538,-1.3763,0;4.5539,-.4763,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;5.6593,-5.0805,0;5.1059,-4.7933,0;3.1555,-3.149,0;3.3239,-2.5014,0;4.0466,-4.3428,0;3.4827,-3.9826,0;5.028,-4.7874,0;4.4379,-4.989,0;2.7319,-3.8991,0;2.6667,-3.279,0;4.7971,-2.0208,0;5.5818,-4.2418,0;5.1697,.4568,0;4.1768,.5762,0;4.733,1.013,0;6.4403,-1.4767,0;6.966,-2.3273,0;1.5652,-2.9643,0;6.6418,-3.8222,0;7.5389,-.8765,0;4.6453,-3.4036,0;
Duplicates	CHEMBL5197437_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197437_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197437_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197437_p7.sdf