CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111270_s0_p7 (12259)

Formula C₁₅H₁₈N₄O₄

MW 318.33

InChIKey MRKOFZIYRYJJKV-BZRZKOEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

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 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 1.3447

PSA 138.75

MR 87.0168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.59882

PM7_Total_Energy_ev -4008.53487

PM7_Electronic_Energy_ev -28383.12581

PM7_Dipole_Debye 28.58239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.463

PM7_LUMO_Energy_ev -2.065

PM7_COSMO_Area_square_ang 337.49

PM7_COSMO_Volue_cubic_ang 375.96

PM7_Electron_Affinity_ev 2.065

PM7_Ionization_Energy_ev 7.463

PM7_Energy_Gap_ev 5.398

PM7_Global_Hardness_ev 2.699

PM7_Global_Softness_ev 0.3705075954057058

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -0.67475

PM7_Electrophilicity_ev 4.204463875509448

OPENEYE_Name (2~{S},3~{R})-3-[3-[[amino(azaniumylidene)methyl]amino]propyl]-1-benzoyl-4-oxo-azetidine-2-carboxylate

SMILES c1ccc(cc1)C(=O)N2C(=O)C(C2C(=O)[O-])CCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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/h18H,16-17H2

InChI_3D 1S/C15H19N4O4/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/h1-3,5-6,10-11,18H,4,7-8,16-17H2,(H,22,23)/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:m/E:m/rA:41cCCCCCCCCCCCCCCCN+NNNOOOO-HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;s7;s9s11;s11;s13;s14;d10;s7s8s12;s10;s10s15;d7;d8;d9;s9;s1;s2;s3;s4;s5;s11;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s16;/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;.1262,-1.5007,0;1.8583,-1.5095,0;.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;-5.7566,-1.2697,0;

Duplicates CHEMBL111270_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p7.sdf

Formula	C₁₅H₁₈N₄O₄
MW	318.33
InChIKey	MRKOFZIYRYJJKV-BZRZKOEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
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	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	1.3447
PSA	138.75
MR	87.0168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.59882
PM7_Total_Energy_ev	-4008.53487
PM7_Electronic_Energy_ev	-28383.12581
PM7_Dipole_Debye	28.58239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.463
PM7_LUMO_Energy_ev	-2.065
PM7_COSMO_Area_square_ang	337.49
PM7_COSMO_Volue_cubic_ang	375.96
PM7_Electron_Affinity_ev	2.065
PM7_Ionization_Energy_ev	7.463
PM7_Energy_Gap_ev	5.398
PM7_Global_Hardness_ev	2.699
PM7_Global_Softness_ev	0.3705075954057058
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-0.67475
PM7_Electrophilicity_ev	4.204463875509448
OPENEYE_Name	(2~{S},3~{R})-3-[3-[[amino(azaniumylidene)methyl]amino]propyl]-1-benzoyl-4-oxo-azetidine-2-carboxylate
SMILES	c1ccc(cc1)C(=O)N2C(=O)C(C2C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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/h18H,16-17H2
InChI_3D	1S/C15H19N4O4/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/h1-3,5-6,10-11,18H,4,7-8,16-17H2,(H,22,23)/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:m/E:m/rA:41cCCCCCCCCCCCCCCCN+NNNOOOO-HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;;s7;s9s11;s11;s13;s14;d10;s7s8s12;s10;s10s15;d7;d8;d9;s9;s1;s2;s3;s4;s5;s11;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s16;/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;.1262,-1.5007,0;1.8583,-1.5095,0;.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;-5.7566,-1.2697,0;
Duplicates	CHEMBL111270_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111270_s0_p7.sdf