CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100417_s0_p0 (442)

Formula C₂₀H₂₁ClN₆O₄

MW 444.88

InChIKey KGFVCXSYUNKTSY-KKJNHEOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP 3.0544

PSA 161.5

MR 118.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.44905

PM7_Total_Energy_ev -5305.16887

PM7_Electronic_Energy_ev -44427.84297

PM7_Dipole_Debye 4.91193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 425.53

PM7_COSMO_Volue_cubic_ang 499.96

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 2.8744858075860336

OPENEYE_Name (3~{S})-3-[[(3~{R})-1-(2-chloro-5-guanidino-phenyl)-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(3-pyridyl)propanoic acid

SMILES c1cc(cnc1)C(CC(=O)O)NC(=O)C2CC(=O)N(C2)c3cc(ccc3Cl)NC(=N)N

Canonical_SMILES NC(=N)Nc1ccc(c(c1)N1C[C@@H](CC1=O)C(=O)N[C@H](c1cccnc1)CC(=O)O)Cl

InChI 1/C20H21ClN6O4/c21-14-4-3-13(25-20(22)23)7-16(14)27-10-12(6-17(27)28)19(31)26-15(8-18(29)30)11-2-1-5-24-9-11/h1-5,7,9,12,15H,6,8,10H2,(H,26,31)(H,29,30)(H4,22,23,25)/f/h22,25-26,29H,23H2

InChI_3D 1S/C20H21ClN6O4/c21-14-4-3-13(25-20(22)23)7-16(14)27-10-12(6-17(27)28)19(31)26-15(8-18(29)30)11-2-1-5-24-9-11/h1-5,7,9,12,15H,6,8,10H2,(H,26,31)(H,29,30)(H4,22,23,25)/t12-,15+/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,16,5,19,7,17,8,18,10,11,20,9,12,14,13,15,31,22,24,21,25,26,23,27,29,30,28/E:(22,23)(29,30)/F:1,2,3,4,6,16,5,19,7,17,8,18,10,11,20,9,12,14,13,15,31,22,24,21,25,26,23,27,30,29,28/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s5;s3d5;s4d9;;;;;s12;;s13s16s17;s14;s8s19;d6s7;w15;s9s12s17;s15;s10s15;s13s20;d12;d13;d14;s14;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s20;s22;s24;s24;s25;s26;s30;/rC:-.8675,.4975,0;;9.0625,1.7656,0;8.0809,1.982,0;8.689,.0713,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.7074,.2877,0;9.3616,.8114,0;7.3984,1.2442,0;7.2365,-1.4322,0;4.1138,-.3822,0;1.3793,-2.1103,0;10.64,-.3573,0;6.3703,-1.9318,0;6.0361,-.3447,0;5.6281,-1.2594,0;1.8805,-1.245,0;2.3818,-.3797,0;0,2.0104,0;9.9653,-1.0954,0;7.0349,-.4524,0;11.6166,-.5726,0;10.3382,.5961,0;3.2471,-.881,0;8.1486,-1.8421,0;4.1153,.6178,0;1.878,-2.977,0;.3793,-2.1088,0;6.4218,1.4594,0;-1.3001,.2469,0;0,-.5,0;9.4004,2.1342,0;7.9314,2.4591,0;8.8406,-.4052,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.998,-2.2656,0;6.6637,-2.3367,0;6.141,.1442,0;5.5607,-.1896,0;5.3333,-1.6633,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.6324,.053,0;10.1162,-1.572,0;11.7675,-1.0492,0;11.9539,-.2035,0;10.6755,.9651,0;3.2463,-1.381,0;.1286,-2.5415,0;

Duplicates CHEMBL100417_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p0.sdf

Formula	C₂₀H₂₁ClN₆O₄
MW	444.88
InChIKey	KGFVCXSYUNKTSY-KKJNHEOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	3.0544
PSA	161.5
MR	118.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.44905
PM7_Total_Energy_ev	-5305.16887
PM7_Electronic_Energy_ev	-44427.84297
PM7_Dipole_Debye	4.91193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	425.53
PM7_COSMO_Volue_cubic_ang	499.96
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	2.8744858075860336
OPENEYE_Name	(3~{S})-3-[[(3~{R})-1-(2-chloro-5-guanidino-phenyl)-5-oxo-pyrrolidine-3-carbonyl]amino]-3-(3-pyridyl)propanoic acid
SMILES	c1cc(cnc1)C(CC(=O)O)NC(=O)C2CC(=O)N(C2)c3cc(ccc3Cl)NC(=N)N
Canonical_SMILES	NC(=N)Nc1ccc(c(c1)N1C[C@@H](CC1=O)C(=O)N[C@H](c1cccnc1)CC(=O)O)Cl
InChI	1/C20H21ClN6O4/c21-14-4-3-13(25-20(22)23)7-16(14)27-10-12(6-17(27)28)19(31)26-15(8-18(29)30)11-2-1-5-24-9-11/h1-5,7,9,12,15H,6,8,10H2,(H,26,31)(H,29,30)(H4,22,23,25)/f/h22,25-26,29H,23H2
InChI_3D	1S/C20H21ClN6O4/c21-14-4-3-13(25-20(22)23)7-16(14)27-10-12(6-17(27)28)19(31)26-15(8-18(29)30)11-2-1-5-24-9-11/h1-5,7,9,12,15H,6,8,10H2,(H,26,31)(H,29,30)(H4,22,23,25)/t12-,15+/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,16,5,19,7,17,8,18,10,11,20,9,12,14,13,15,31,22,24,21,25,26,23,27,29,30,28/E:(22,23)(29,30)/F:1,2,3,4,6,16,5,19,7,17,8,18,10,11,20,9,12,14,13,15,31,22,24,21,25,26,23,27,30,29,28/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s5;s3d5;s4d9;;;;;s12;;s13s16s17;s14;s8s19;d6s7;w15;s9s12s17;s15;s10s15;s13s20;d12;d13;d14;s14;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s20;s22;s24;s24;s25;s26;s30;/rC:-.8675,.4975,0;;9.0625,1.7656,0;8.0809,1.982,0;8.689,.0713,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.7074,.2877,0;9.3616,.8114,0;7.3984,1.2442,0;7.2365,-1.4322,0;4.1138,-.3822,0;1.3793,-2.1103,0;10.64,-.3573,0;6.3703,-1.9318,0;6.0361,-.3447,0;5.6281,-1.2594,0;1.8805,-1.245,0;2.3818,-.3797,0;0,2.0104,0;9.9653,-1.0954,0;7.0349,-.4524,0;11.6166,-.5726,0;10.3382,.5961,0;3.2471,-.881,0;8.1486,-1.8421,0;4.1153,.6178,0;1.878,-2.977,0;.3793,-2.1088,0;6.4218,1.4594,0;-1.3001,.2469,0;0,-.5,0;9.4004,2.1342,0;7.9314,2.4591,0;8.8406,-.4052,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.998,-2.2656,0;6.6637,-2.3367,0;6.141,.1442,0;5.5607,-.1896,0;5.3333,-1.6633,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.6324,.053,0;10.1162,-1.572,0;11.7675,-1.0492,0;11.9539,-.2035,0;10.6755,.9651,0;3.2463,-1.381,0;.1286,-2.5415,0;
Duplicates	CHEMBL100417_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100417_s0_p0.sdf