CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187456_s0_p0_t0 (2529376)

Formula C₁₅H₁₅N₅O₇

MW 377.31

InChIKey WTMJBZISQLKEIX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 1

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 -4.27

logP 2.6167

PSA 178.78

MR 94.4938

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.55969

PM7_Total_Energy_ev -5035.59109

PM7_Electronic_Energy_ev -36875.25196

PM7_Dipole_Debye 5.63948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev -2.351

PM7_COSMO_Area_square_ang 360.8

PM7_COSMO_Volue_cubic_ang 409.22

PM7_Electron_Affinity_ev 2.351

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -6.057

PM7_Electronigativity_ev 6.057

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 4.949709794927145

OPENEYE_Name (1~{R},3~{S})-1-[[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylic acid

SMILES c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])c2nnc(o2)CN3CCCC(C3)C(=O)O

Canonical_SMILES OC(=O)[C@H]1CCCN(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/h21H

InChI_3D 1S/C15H17N5O7/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)(H,23,24)(H,25,26)/t9-/m0/s1

AuxInfo 1/1/N:10,11,12,1,2,3,13,15,14,4,5,6,8,7,9,17,16,18,19,20,23,27,21,24,22,25,26/E:(4,5)(11,12)(19,20)(21,22)(23,24,25,26)/F:10,11,12,1,2,3,13,15,14,4,5,6,8,7,9,17,16,18,19,20,27,23,21,24,22,25,26/E:(4,5)(11,12)(19,20)(23,24,25,26)/CRV:19.5,20.5/rA:42cCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;s10;s10;;s9s11s13;s8;d7;d8s16;s12s13s15;s5;s6;s19;s20;d9;d19;d20;s7s8;s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s27;/rC:-.6791,7.2746,0;-2.0863,6.2594,0;-2.262,7.9855,0;-1.0862,6.3612,0;-1.262,8.0873,0;-2.6792,7.071,0;-.4999,5.5511,0;0,4.0104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;.5017,5.5483,0;.8107,4.5957,0;0,2.0104,0;-.8509,8.9989,0;-3.6741,6.9697,0;-1.4349,9.8107,0;-4.0838,6.0575,0;3.2333,.0331,0;.1441,9.0987,0;-4.2592,7.7807,0;-.8111,4.596,0;2.9341,1.7391,0;-.1817,7.3253,0;-2.2898,5.8027,0;-2.5534,8.3918,0;-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;.5,3.0104,0;-.5,3.0104,0;3.4266,1.8254,0;

Duplicates CHEMBL5187456_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t0.sdf

Formula	C₁₅H₁₅N₅O₇
MW	377.31
InChIKey	WTMJBZISQLKEIX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	1
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	-4.27
logP	2.6167
PSA	178.78
MR	94.4938
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.55969
PM7_Total_Energy_ev	-5035.59109
PM7_Electronic_Energy_ev	-36875.25196
PM7_Dipole_Debye	5.63948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	-2.351
PM7_COSMO_Area_square_ang	360.8
PM7_COSMO_Volue_cubic_ang	409.22
PM7_Electron_Affinity_ev	2.351
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-6.057
PM7_Electronigativity_ev	6.057
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	4.949709794927145
OPENEYE_Name	(1~{R},3~{S})-1-[[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylic acid
SMILES	c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])c2nnc(o2)CN3CCCC(C3)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1CCCN(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/h21H
InChI_3D	1S/C15H17N5O7/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)(H,23,24)(H,25,26)/t9-/m0/s1
AuxInfo	1/1/N:10,11,12,1,2,3,13,15,14,4,5,6,8,7,9,17,16,18,19,20,23,27,21,24,22,25,26/E:(4,5)(11,12)(19,20)(21,22)(23,24,25,26)/F:10,11,12,1,2,3,13,15,14,4,5,6,8,7,9,17,16,18,19,20,27,23,21,24,22,25,26/E:(4,5)(11,12)(19,20)(23,24,25,26)/CRV:19.5,20.5/rA:42cCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;s10;s10;;s9s11s13;s8;d7;d8s16;s12s13s15;s5;s6;s19;s20;d9;d19;d20;s7s8;s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s27;/rC:-.6791,7.2746,0;-2.0863,6.2594,0;-2.262,7.9855,0;-1.0862,6.3612,0;-1.262,8.0873,0;-2.6792,7.071,0;-.4999,5.5511,0;0,4.0104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;.5017,5.5483,0;.8107,4.5957,0;0,2.0104,0;-.8509,8.9989,0;-3.6741,6.9697,0;-1.4349,9.8107,0;-4.0838,6.0575,0;3.2333,.0331,0;.1441,9.0987,0;-4.2592,7.7807,0;-.8111,4.596,0;2.9341,1.7391,0;-.1817,7.3253,0;-2.2898,5.8027,0;-2.5534,8.3918,0;-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;.5,3.0104,0;-.5,3.0104,0;3.4266,1.8254,0;
Duplicates	CHEMBL5187456_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187456_s0_p0_t0.sdf