CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195621_m2_s0_p7 (2538356)

Formula C₂₀H₁₉N₄O₇

MW 427.39

InChIKey CDBHBCBAJDODIF-NAAHQUAENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.5

logP 2.2759

PSA 194.07

MR 109.955

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.79889

PM7_Total_Energy_ev -5526.15233

PM7_Electronic_Energy_ev -47384.02976

PM7_Dipole_Debye 20.00285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.977

PM7_LUMO_Energy_ev 0.971

PM7_COSMO_Area_square_ang 369.1

PM7_COSMO_Volue_cubic_ang 479.88

PM7_Electron_Affinity_ev -0.971

PM7_Ionization_Energy_ev 4.977

PM7_Energy_Gap_ev 5.948

PM7_Global_Hardness_ev 2.974

PM7_Global_Softness_ev 0.3362474781439139

PM7_Chemical_Potential_ev -2.003

PM7_Electronigativity_ev 2.003

PM7_Back_Donation_Energy_ev -0.7435

PM7_Electrophilicity_ev 0.674513954270343

OPENEYE_Name (2~{S})-2-[[2-[4-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxyphenyl]acetyl]amino]butanedioate

SMILES c1cc(ccc1C(=O)Oc2ccc(cc2)CC(=O)NC(C(=O)[O-])CC(=O)[O-])NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(=O)N[C@H](C(=O)O)CC(=O)O

InChI 1/C20H20N4O7/c21-20(22)23-13-5-3-12(4-6-13)19(30)31-14-7-1-11(2-8-14)9-16(25)24-15(18(28)29)10-17(26)27/h1-8,15H,9-10H2,(H,24,25)(H,26,27)(H,28,29)(H4,21,22,23)/p-1/fC20H19N4O7/h23-24H,21-22H2/q-1

InChI_3D 1S/C20H21N4O7/c21-20(22)23-13-5-3-12(4-6-13)19(30)31-14-7-1-11(2-8-14)9-16(25)24-15(18(28)29)10-17(26)27/h1-8,15,23H,9-10,21-22H2,(H,24,25)(H,26,27)(H,28,29)/t15-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,18,19,10,9,11,12,20,14,15,16,13,17,21,22,23,24,26,27,29,28,30,25,31/E:(1,2)(3,4)(5,6)(7,8)(21,22)(26,27)(28,29)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-O-OHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;;s10s14;s15;s16s19;d17;s17;s11s17;s14s20;d13;d14;d15;d16;s15;s16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-3.0077,0;1.7335,-3.0077,0;;.866,-4.5104,0;0,2.0104,0;.866,-2.5,0;0,-1,0;.866,-6.5104,0;1.732,-10.0104,0;2.732,-8.0104,0;.866,3.5104,0;.866,-5.5104,0;1.732,-9.0104,0;1.732,-8.0104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;1.732,-7.0104,0;-.866,-1.5,0;0,-7.0104,0;2.5981,-10.5104,0;3.232,-7.1444,0;.866,-10.5104,0;3.232,-8.8764,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-2.759,0;2.1673,-2.759,0;1.366,-5.5104,0;.366,-5.5104,0;2.232,-9.0104,0;1.232,-9.0104,0;1.232,-8.0104,0;1.7321,2.5104,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;2.1651,-6.7604,0;2.1651,3.2604,0;

Duplicates CHEMBL5195621_m2_s0_p7;CHEMBL5222432_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195621_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195621_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195621_m2_s0_p7.sdf

Formula	C₂₀H₁₉N₄O₇
MW	427.39
InChIKey	CDBHBCBAJDODIF-NAAHQUAENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.5
logP	2.2759
PSA	194.07
MR	109.955
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.79889
PM7_Total_Energy_ev	-5526.15233
PM7_Electronic_Energy_ev	-47384.02976
PM7_Dipole_Debye	20.00285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.977
PM7_LUMO_Energy_ev	0.971
PM7_COSMO_Area_square_ang	369.1
PM7_COSMO_Volue_cubic_ang	479.88
PM7_Electron_Affinity_ev	-0.971
PM7_Ionization_Energy_ev	4.977
PM7_Energy_Gap_ev	5.948
PM7_Global_Hardness_ev	2.974
PM7_Global_Softness_ev	0.3362474781439139
PM7_Chemical_Potential_ev	-2.003
PM7_Electronigativity_ev	2.003
PM7_Back_Donation_Energy_ev	-0.7435
PM7_Electrophilicity_ev	0.674513954270343
OPENEYE_Name	(2~{S})-2-[[2-[4-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxyphenyl]acetyl]amino]butanedioate
SMILES	c1cc(ccc1C(=O)Oc2ccc(cc2)CC(=O)NC(C(=O)[O-])CC(=O)[O-])NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(=O)N[C@H](C(=O)O)CC(=O)O
InChI	1/C20H20N4O7/c21-20(22)23-13-5-3-12(4-6-13)19(30)31-14-7-1-11(2-8-14)9-16(25)24-15(18(28)29)10-17(26)27/h1-8,15H,9-10H2,(H,24,25)(H,26,27)(H,28,29)(H4,21,22,23)/p-1/fC20H19N4O7/h23-24H,21-22H2/q-1
InChI_3D	1S/C20H21N4O7/c21-20(22)23-13-5-3-12(4-6-13)19(30)31-14-7-1-11(2-8-14)9-16(25)24-15(18(28)29)10-17(26)27/h1-8,15,23H,9-10,21-22H2,(H,24,25)(H,26,27)(H,28,29)/t15-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,18,19,10,9,11,12,20,14,15,16,13,17,21,22,23,24,26,27,29,28,30,25,31/E:(1,2)(3,4)(5,6)(7,8)(21,22)(26,27)(28,29)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-O-OHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;;s10s14;s15;s16s19;d17;s17;s11s17;s14s20;d13;d14;d15;d16;s15;s16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-3.0077,0;1.7335,-3.0077,0;;.866,-4.5104,0;0,2.0104,0;.866,-2.5,0;0,-1,0;.866,-6.5104,0;1.732,-10.0104,0;2.732,-8.0104,0;.866,3.5104,0;.866,-5.5104,0;1.732,-9.0104,0;1.732,-8.0104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;1.732,-7.0104,0;-.866,-1.5,0;0,-7.0104,0;2.5981,-10.5104,0;3.232,-7.1444,0;.866,-10.5104,0;3.232,-8.8764,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-2.759,0;2.1673,-2.759,0;1.366,-5.5104,0;.366,-5.5104,0;2.232,-9.0104,0;1.232,-9.0104,0;1.232,-8.0104,0;1.7321,2.5104,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;2.1651,-6.7604,0;2.1651,3.2604,0;
Duplicates	CHEMBL5195621_m2_s0_p7;CHEMBL5222432_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195621_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195621_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195621_m2_s0_p7.sdf