CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194301_t0 (2536904)

Formula C₉H₉N₃O₄

MW 223.19

InChIKey LYFUBSXHILAMIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 2.7758

PSA 101.72

MR 53.8215

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.751

PM7_Total_Energy_ev -2961.20869

PM7_Electronic_Energy_ev -16350.89603

PM7_Dipole_Debye 7.97121

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -1.928

PM7_COSMO_Area_square_ang 242.96

PM7_COSMO_Volue_cubic_ang 244.98

PM7_Electron_Affinity_ev 1.928

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -6.0555

PM7_Electronigativity_ev 6.0555

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 4.442044851605088

OPENEYE_Name 2-isopropyl-5-(5-nitro-2-furyl)-1,3,4-oxadiazole

SMILES c1cc(oc1c2nnc(o2)C(C)C)[N+](=O)[O-]

Canonical_SMILES CC(c1nnc(o1)c1ccc(o1)[N](=O)O)C

InChI 1/C9H9N3O4/c1-5(2)8-10-11-9(16-8)6-3-4-7(15-6)12(13)14/h3-5H,1-2H3

InChI_3D 1S/C9H10N3O4/c1-5(2)8-10-11-9(16-8)6-3-4-7(15-6)12(13)14/h3-5H,1-2H3,(H,13,14)

AuxInfo 1/0/N:7,8,1,2,9,3,4,6,5,11,10,12,13,14,15,16/E:(1,2)(13,14)/CRV:12.5/rA:25nCCCCCCCCCNNN+O-OOOHHHHHHHHH/rB:s1;d1;d2;s3;;;;s6s7s8;d5;d6s10;s4;s12;d12;s3s4;s5s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;/rC:1.7578,-.2836,0;2.5691,.3036,0;.9515,.3077,0;2.2637,1.2574,0;;-1.6198,0,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.854,2.0645,0;2.4502,2.9794,0;3.8482,1.9568,0;1.2591,1.2596,0;-.8125,.5908,0;1.7563,-.7836,0;3.0442,.1476,0;-2.404,-.7969,0;-3.3552,-.4882,0;-3.0339,-1.1182,0;-2.738,1.4141,0;-1.7868,1.1055,0;-2.108,1.7354,0;-3.0466,.4629,0;

Duplicates CHEMBL5194301_t0;CHEMBL5194301_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194301_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194301_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194301_t0.sdf

Formula	C₉H₉N₃O₄
MW	223.19
InChIKey	LYFUBSXHILAMIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	2.7758
PSA	101.72
MR	53.8215
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.751
PM7_Total_Energy_ev	-2961.20869
PM7_Electronic_Energy_ev	-16350.89603
PM7_Dipole_Debye	7.97121
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-1.928
PM7_COSMO_Area_square_ang	242.96
PM7_COSMO_Volue_cubic_ang	244.98
PM7_Electron_Affinity_ev	1.928
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-6.0555
PM7_Electronigativity_ev	6.0555
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	4.442044851605088
OPENEYE_Name	2-isopropyl-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
SMILES	c1cc(oc1c2nnc(o2)C(C)C)[N+](=O)[O-]
Canonical_SMILES	CC(c1nnc(o1)c1ccc(o1)[N](=O)O)C
InChI	1/C9H9N3O4/c1-5(2)8-10-11-9(16-8)6-3-4-7(15-6)12(13)14/h3-5H,1-2H3
InChI_3D	1S/C9H10N3O4/c1-5(2)8-10-11-9(16-8)6-3-4-7(15-6)12(13)14/h3-5H,1-2H3,(H,13,14)
AuxInfo	1/0/N:7,8,1,2,9,3,4,6,5,11,10,12,13,14,15,16/E:(1,2)(13,14)/CRV:12.5/rA:25nCCCCCCCCCNNN+O-OOOHHHHHHHHH/rB:s1;d1;d2;s3;;;;s6s7s8;d5;d6s10;s4;s12;d12;s3s4;s5s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;/rC:1.7578,-.2836,0;2.5691,.3036,0;.9515,.3077,0;2.2637,1.2574,0;;-1.6198,0,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.854,2.0645,0;2.4502,2.9794,0;3.8482,1.9568,0;1.2591,1.2596,0;-.8125,.5908,0;1.7563,-.7836,0;3.0442,.1476,0;-2.404,-.7969,0;-3.3552,-.4882,0;-3.0339,-1.1182,0;-2.738,1.4141,0;-1.7868,1.1055,0;-2.108,1.7354,0;-3.0466,.4629,0;
Duplicates	CHEMBL5194301_t0;CHEMBL5194301_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194301_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194301_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194301_t0.sdf