CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107449_s0_p0_t0 (7948)

Formula C₂₃H₂₅N₃O₉

MW 487.47

InChIKey YGBGOBRRVFAVGC-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.88

logP 1.5399

PSA 164.55

MR 120.925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.55499

PM7_Total_Energy_ev -6374.97623

PM7_Electronic_Energy_ev -59377.20142

PM7_Dipole_Debye 5.02786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 427.71

PM7_COSMO_Volue_cubic_ang 554.21

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 3.1386210191082804

OPENEYE_Name methyl 2-[4-[2-[[4-(~{N}-hydroxycarbamimidoyl)benzoyl]-methyl-amino]acetyl]-2-(2-methoxy-2-oxo-ethoxy)phenoxy]acetate

SMILES c1cc(ccc1C(=N)NO)C(=O)N(C)CC(=O)c2ccc(c(c2)OCC(=O)OC)OCC(=O)OC

Canonical_SMILES COC(=O)COc1cc(ccc1OCC(=O)OC)C(=O)CN(C(=O)c1ccc(cc1)C(=N)NO)C

InChI 1/C23H25N3O9/c1-26(23(30)15-6-4-14(5-7-15)22(24)25-31)11-17(27)16-8-9-18(34-12-20(28)32-2)19(10-16)35-13-21(29)33-3/h4-10,31H,11-13H2,1-3H3,(H2,24,25)/f/h24-25H

InChI_3D 1S/C23H25N3O9/c1-26(23(30)15-6-4-14(5-7-15)22(24)25-31)11-17(27)16-8-9-18(34-12-20(28)32-2)19(10-16)35-13-21(29)33-3/h4-10,31H,11-13H2,1-3H3,(H2,24,25)

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,21,22,23,8,9,10,13,11,12,16,17,14,15,24,25,26,27,29,30,28,31,34,35,32,33/E:(4,5)(6,7)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s10;s8;s9;;;;;;s13;s16;s17;w14;s14;s15s18s21;d13;d15;d16;d17;s25;s11s22;s12s23;s16s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.0104,0;.8653,7.5142,0;.8713,5.5091,0;;0,2.0104,0;0,6.0104,0;1.7366,7.0129,0;1.744,6.0078,0;-.866,5.5104,0;0,-1,0;0,3.0104,0;2.5916,9.5167,0;4.3413,6.5115,0;-1.7321,3.0104,0;1.719,11.0128,0;6.0734,6.514,0;-.866,4.5104,0;2.596,8.5167,0;3.476,6.0103,0;-.866,-1.5,0;.866,-1.5,0;-.866,3.5104,0;-1.7321,6.0104,0;.866,3.5104,0;3.4554,10.0205,0;4.3399,7.5115,0;.866,-2.5,0;2.6004,7.5167,0;2.6107,5.509,0;1.7234,10.0128,0;5.2081,6.0128,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,7.2598,0;.8639,8.0142,0;.8705,5.0091,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;1.219,11.0106,0;2.219,11.015,0;1.7168,11.5128,0;6.324,6.0814,0;5.8227,6.9467,0;6.506,6.7647,0;-.366,4.5104,0;-1.366,4.5104,0;3.096,8.5189,0;2.096,8.5145,0;3.7266,5.5776,0;3.2254,6.4429,0;-.866,-2,0;1.299,-1.25,0;1.299,-2.75,0;

Duplicates CHEMBL107449_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107449_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107449_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107449_s0_p0_t0.sdf

Formula	C₂₃H₂₅N₃O₉
MW	487.47
InChIKey	YGBGOBRRVFAVGC-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.88
logP	1.5399
PSA	164.55
MR	120.925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.55499
PM7_Total_Energy_ev	-6374.97623
PM7_Electronic_Energy_ev	-59377.20142
PM7_Dipole_Debye	5.02786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	427.71
PM7_COSMO_Volue_cubic_ang	554.21
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	3.1386210191082804
OPENEYE_Name	methyl 2-[4-[2-[[4-(~{N}-hydroxycarbamimidoyl)benzoyl]-methyl-amino]acetyl]-2-(2-methoxy-2-oxo-ethoxy)phenoxy]acetate
SMILES	c1cc(ccc1C(=N)NO)C(=O)N(C)CC(=O)c2ccc(c(c2)OCC(=O)OC)OCC(=O)OC
Canonical_SMILES	COC(=O)COc1cc(ccc1OCC(=O)OC)C(=O)CN(C(=O)c1ccc(cc1)C(=N)NO)C
InChI	1/C23H25N3O9/c1-26(23(30)15-6-4-14(5-7-15)22(24)25-31)11-17(27)16-8-9-18(34-12-20(28)32-2)19(10-16)35-13-21(29)33-3/h4-10,31H,11-13H2,1-3H3,(H2,24,25)/f/h24-25H
InChI_3D	1S/C23H25N3O9/c1-26(23(30)15-6-4-14(5-7-15)22(24)25-31)11-17(27)16-8-9-18(34-12-20(28)32-2)19(10-16)35-13-21(29)33-3/h4-10,31H,11-13H2,1-3H3,(H2,24,25)
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,21,22,23,8,9,10,13,11,12,16,17,14,15,24,25,26,27,29,30,28,31,34,35,32,33/E:(4,5)(6,7)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s10;s8;s9;;;;;;s13;s16;s17;w14;s14;s15s18s21;d13;d15;d16;d17;s25;s11s22;s12s23;s16s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.0104,0;.8653,7.5142,0;.8713,5.5091,0;;0,2.0104,0;0,6.0104,0;1.7366,7.0129,0;1.744,6.0078,0;-.866,5.5104,0;0,-1,0;0,3.0104,0;2.5916,9.5167,0;4.3413,6.5115,0;-1.7321,3.0104,0;1.719,11.0128,0;6.0734,6.514,0;-.866,4.5104,0;2.596,8.5167,0;3.476,6.0103,0;-.866,-1.5,0;.866,-1.5,0;-.866,3.5104,0;-1.7321,6.0104,0;.866,3.5104,0;3.4554,10.0205,0;4.3399,7.5115,0;.866,-2.5,0;2.6004,7.5167,0;2.6107,5.509,0;1.7234,10.0128,0;5.2081,6.0128,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,7.2598,0;.8639,8.0142,0;.8705,5.0091,0;-1.4821,2.5774,0;-1.9821,3.4434,0;-2.1651,2.7604,0;1.219,11.0106,0;2.219,11.015,0;1.7168,11.5128,0;6.324,6.0814,0;5.8227,6.9467,0;6.506,6.7647,0;-.366,4.5104,0;-1.366,4.5104,0;3.096,8.5189,0;2.096,8.5145,0;3.7266,5.5776,0;3.2254,6.4429,0;-.866,-2,0;1.299,-1.25,0;1.299,-2.75,0;
Duplicates	CHEMBL107449_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107449_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107449_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107449_s0_p0_t0.sdf