CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111270_s0_p0 (12258)

Formula C₁₅H₁₈N₄O₄

MW 318.33

InChIKey MRKOFZIYRYJJKV-JXOGNRTONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP 1.1305

PSA 136.58

MR 86.0541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.02277

PM7_Total_Energy_ev -4010.3166

PM7_Electronic_Energy_ev -28164.68851

PM7_Dipole_Debye 3.92721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 341.63

PM7_COSMO_Volue_cubic_ang 378.36

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.9378600420926038

OPENEYE_Name (2~{S},3~{R})-1-benzoyl-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid

SMILES c1ccc(cc1)C(=O)N2C(=O)C(C2C(=O)O)CCCNC(=N)N

Canonical_SMILES NC(=N)NCCC[C@H]1C(=O)N([C@@H]1C(=O)O)C(=O)c1ccccc1

InChI 1/C15H18N4O4/c16-15(17)18-8-4-7-10-11(14(22)23)19(13(10)21)12(20)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,22,23)(H4,16,17,18)/f/h16,18,22H,17H2

InChI_3D 1S/C15H18N4O4/c16-15(17)18-8-4-7-10-11(14(22)23)19(13(10)21)12(20)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,22,23)(H4,16,17,18)/t10-,11+/m1/s1

AuxInfo 1/1/N:1,2,3,14,4,5,13,15,6,11,12,8,7,9,10,16,18,19,17,21,20,22,23/E:(2,3)(5,6)(16,17)(22,23)/F:1,2,3,14,4,5,13,15,6,11,12,8,7,9,10,16,18,19,17,21,20,23,22/E:(2,3)(5,6)/rA:41cCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;s7;s9s11;s11;s13;s14;w10;s7s8s12;s10;s10s15;d7;d8;d9;s9;s1;s2;s3;s4;s5;s11;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s23;/rC:.9514,4.6101,0;.2386,3.9086,0;1.9168,4.3491,0;.4938,2.9363,0;2.172,3.3768,0;1.4618,2.6655,0;.0051,.9999,0;1.7157,1.6983,0;.9948,-1.0051,0;-4.5044,-.8431,0;;.9999,-.0051,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;-5.5043,-.838,0;1.005,.9948,0;-4.0088,-1.7116,0;-3.9999,.0204,0;-.6984,1.7106,0;2.6803,1.4345,0;1.8583,-1.5095,0;.1262,-1.5007,0;.8245,5.0937,0;-.2435,4.0412,0;2.2716,4.7014,0;.1375,2.5856,0;2.6547,3.2464,0;-.0026,-.5,0;1.4999,-.0077,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-2.9974,.5153,0;-5.7521,-.4037,0;-4.261,-2.1434,0;-3.5088,-1.7142,0;-4.2477,.4547,0;.1237,-2.0007,0;

Duplicates CHEMBL111270_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p0.sdf

Formula	C₁₅H₁₈N₄O₄
MW	318.33
InChIKey	MRKOFZIYRYJJKV-JXOGNRTONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	1.1305
PSA	136.58
MR	86.0541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.02277
PM7_Total_Energy_ev	-4010.3166
PM7_Electronic_Energy_ev	-28164.68851
PM7_Dipole_Debye	3.92721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	341.63
PM7_COSMO_Volue_cubic_ang	378.36
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.9378600420926038
OPENEYE_Name	(2~{S},3~{R})-1-benzoyl-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid
SMILES	c1ccc(cc1)C(=O)N2C(=O)C(C2C(=O)O)CCCNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@H]1C(=O)N([C@@H]1C(=O)O)C(=O)c1ccccc1
InChI	1/C15H18N4O4/c16-15(17)18-8-4-7-10-11(14(22)23)19(13(10)21)12(20)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,22,23)(H4,16,17,18)/f/h16,18,22H,17H2
InChI_3D	1S/C15H18N4O4/c16-15(17)18-8-4-7-10-11(14(22)23)19(13(10)21)12(20)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,22,23)(H4,16,17,18)/t10-,11+/m1/s1
AuxInfo	1/1/N:1,2,3,14,4,5,13,15,6,11,12,8,7,9,10,16,18,19,17,21,20,22,23/E:(2,3)(5,6)(16,17)(22,23)/F:1,2,3,14,4,5,13,15,6,11,12,8,7,9,10,16,18,19,17,21,20,23,22/E:(2,3)(5,6)/rA:41cCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;s7;s9s11;s11;s13;s14;w10;s7s8s12;s10;s10s15;d7;d8;d9;s9;s1;s2;s3;s4;s5;s11;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s23;/rC:.9514,4.6101,0;.2386,3.9086,0;1.9168,4.3491,0;.4938,2.9363,0;2.172,3.3768,0;1.4618,2.6655,0;.0051,.9999,0;1.7157,1.6983,0;.9948,-1.0051,0;-4.5044,-.8431,0;;.9999,-.0051,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;-5.5043,-.838,0;1.005,.9948,0;-4.0088,-1.7116,0;-3.9999,.0204,0;-.6984,1.7106,0;2.6803,1.4345,0;1.8583,-1.5095,0;.1262,-1.5007,0;.8245,5.0937,0;-.2435,4.0412,0;2.2716,4.7014,0;.1375,2.5856,0;2.6547,3.2464,0;-.0026,-.5,0;1.4999,-.0077,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-2.9974,.5153,0;-5.7521,-.4037,0;-4.261,-2.1434,0;-3.5088,-1.7142,0;-4.2477,.4547,0;.1237,-2.0007,0;
Duplicates	CHEMBL111270_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p0.sdf