CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187456_s0_p0_t1 (2529377)

Formula C₁₅H₁₅N₅O₇

MW 377.31

InChIKey WTMJBZISQLKEIX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.33

logP 3.0481

PSA 172.3

MR 98.6175

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.41888

PM7_Total_Energy_ev -5033.25856

PM7_Electronic_Energy_ev -38015.38829

PM7_Dipole_Debye 17.70752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -2.463

PM7_COSMO_Area_square_ang 346.5

PM7_COSMO_Volue_cubic_ang 409.14

PM7_Electron_Affinity_ev 2.463

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 6.011

PM7_Global_Hardness_ev 3.0055

PM7_Global_Softness_ev 0.33272334054233904

PM7_Chemical_Potential_ev -5.4685

PM7_Electronigativity_ev 5.4685

PM7_Back_Donation_Energy_ev -0.751375

PM7_Electrophilicity_ev 4.974961279321245

OPENEYE_Name (1~{R},3~{S})-1-[[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-ium-3-carboxylate

SMILES c1c(cc(cc1N(=O)=O)N(=O)=O)c2nnc(o2)C[NH+]3CCCC(C3)C(=O)[O-]

Canonical_SMILES OC(=O)[C@H]1CCC[N@H+](C1)Cc1nnc(o1)c1cc(cc(c1)N(=O)=O)N(=O)=O

InChI 1/C15H15N5O7/c21-15(22)9-2-1-3-18(7-9)8-13-16-17-14(27-13)10-4-11(19(23)24)6-12(5-10)20(25)26/h4-6,9H,1-3,7-8H2,(H,21,22)/f/h18H

InChI_3D 1S/C15H15N5O7/c21-15(22)9-2-1-3-18(7-9)8-13-16-17-14(27-13)10-4-11(19(23)24)6-12(5-10)20(25)26/h4-6,9H,1-3,7-8H2,(H,21,22)/p+1/t9-/m0/s1

AuxInfo 1/1/N:10,11,12,1,2,3,13,15,14,4,5,6,8,7,9,17,16,20,18,19,21,22,23,24,25,26,27/E:(4,5)(11,12)(19,20)(21,22)(23,24,25,26)/F:m/E:m/CRV:19.5,20.5/rA:42cCCCCCCCCCCCCCCCNNNNN+O-OOOOOOHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;s10;s10;;s9s11s13;s8;d7;d8s16;s5;s6;s12s13s15;s9;d9;d18;d18;d19;d19;s7s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s20;/rC:-4.3943,6.1724,0;-4.8164,4.4894,0;-6.0628,5.6962,0;-4.1171,5.2115,0;-5.3636,6.4184,0;-5.7927,4.728,0;-3.1468,4.9698,0;-1.7718,4.1135,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;-2.379,5.6129,0;-1.5289,5.0835,0;-5.6366,7.3804,0;-6.4883,4.0096,0;0,2.0104,0;2.9341,1.7391,0;3.2333,.0331,0;-6.6063,7.625,0;-4.94,8.0978,0;-6.2139,3.048,0;-7.4583,4.2528,0;-2.7694,4.0388,0;-4.0465,6.5316,0;-4.6777,4.009,0;-6.5475,5.8192,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5187456_s0_p0_t1;CHEMBL5187456_s0_p7_t0;CHEMBL5187456_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t1.sdf

Formula	C₁₅H₁₅N₅O₇
MW	377.31
InChIKey	WTMJBZISQLKEIX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.33
logP	3.0481
PSA	172.3
MR	98.6175
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.41888
PM7_Total_Energy_ev	-5033.25856
PM7_Electronic_Energy_ev	-38015.38829
PM7_Dipole_Debye	17.70752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-2.463
PM7_COSMO_Area_square_ang	346.5
PM7_COSMO_Volue_cubic_ang	409.14
PM7_Electron_Affinity_ev	2.463
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	6.011
PM7_Global_Hardness_ev	3.0055
PM7_Global_Softness_ev	0.33272334054233904
PM7_Chemical_Potential_ev	-5.4685
PM7_Electronigativity_ev	5.4685
PM7_Back_Donation_Energy_ev	-0.751375
PM7_Electrophilicity_ev	4.974961279321245
OPENEYE_Name	(1~{R},3~{S})-1-[[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-ium-3-carboxylate
SMILES	c1c(cc(cc1N(=O)=O)N(=O)=O)c2nnc(o2)C[NH+]3CCCC(C3)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@H]1CCC[N@H+](C1)Cc1nnc(o1)c1cc(cc(c1)N(=O)=O)N(=O)=O
InChI	1/C15H15N5O7/c21-15(22)9-2-1-3-18(7-9)8-13-16-17-14(27-13)10-4-11(19(23)24)6-12(5-10)20(25)26/h4-6,9H,1-3,7-8H2,(H,21,22)/f/h18H
InChI_3D	1S/C15H15N5O7/c21-15(22)9-2-1-3-18(7-9)8-13-16-17-14(27-13)10-4-11(19(23)24)6-12(5-10)20(25)26/h4-6,9H,1-3,7-8H2,(H,21,22)/p+1/t9-/m0/s1
AuxInfo	1/1/N:10,11,12,1,2,3,13,15,14,4,5,6,8,7,9,17,16,20,18,19,21,22,23,24,25,26,27/E:(4,5)(11,12)(19,20)(21,22)(23,24,25,26)/F:m/E:m/CRV:19.5,20.5/rA:42cCCCCCCCCCCCCCCCNNNNN+O-OOOOOOHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;s10;s10;;s9s11s13;s8;d7;d8s16;s5;s6;s12s13s15;s9;d9;d18;d18;d19;d19;s7s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s20;/rC:-4.3943,6.1724,0;-4.8164,4.4894,0;-6.0628,5.6962,0;-4.1171,5.2115,0;-5.3636,6.4184,0;-5.7927,4.728,0;-3.1468,4.9698,0;-1.7718,4.1135,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;-2.379,5.6129,0;-1.5289,5.0835,0;-5.6366,7.3804,0;-6.4883,4.0096,0;0,2.0104,0;2.9341,1.7391,0;3.2333,.0331,0;-6.6063,7.625,0;-4.94,8.0978,0;-6.2139,3.048,0;-7.4583,4.2528,0;-2.7694,4.0388,0;-4.0465,6.5316,0;-4.6777,4.009,0;-6.5475,5.8192,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5187456_s0_p0_t1;CHEMBL5187456_s0_p7_t0;CHEMBL5187456_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t1.sdf