CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190670_t0 (104602)

Formula C₁₅H₁₄N₄O₂

MW 282.3

InChIKey OBJQIZCNDRLMHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 3.6026

PSA 72.41

MR 80.0645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.10504

PM7_Total_Energy_ev -3362.33674

PM7_Electronic_Energy_ev -24177.5844

PM7_Dipole_Debye 0.50532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -2.052

PM7_COSMO_Area_square_ang 285.22

PM7_COSMO_Volue_cubic_ang 333.82

PM7_Electron_Affinity_ev 2.052

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 6.804

PM7_Global_Hardness_ev 3.402

PM7_Global_Softness_ev 0.29394473838918284

PM7_Chemical_Potential_ev -5.454

PM7_Electronigativity_ev 5.454

PM7_Back_Donation_Energy_ev -0.8505

PM7_Electrophilicity_ev 4.371857142857142

OPENEYE_Name 1-[2-(2,5-dimethylpyrrol-1-yl)-4-nitro-phenyl]imidazole

SMILES c1cc(cc(c1n2ccnc2)n3c(ccc3C)C)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(c(c1)n1c(C)ccc1C)n1cncc1

InChI 1/C15H14N4O2/c1-11-3-4-12(2)18(11)15-9-13(19(20)21)5-6-14(15)17-8-7-16-10-17/h3-10H,1-2H3

InChI_3D 1S/C15H15N4O2/c1-11-3-4-12(2)18(11)15-9-13(19(20)21)5-6-14(15)17-8-7-16-10-17/h3-10H,1-2H3,(H,20,21)

AuxInfo 1/0/N:14,15,3,4,2,1,6,7,5,8,12,13,11,9,10,16,17,18,19,20,21/E:(1,2)(3,4)(11,12)(20,21)/CRV:19.5/rA:35nCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHH/rB:d1;;s3;;;d6;;s1;s5d9;s2d5;d3;d4;s12;s13;s6d8;s7s8s9;s10s12s13;s11;s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;/rC:-.3738,4.7926,0;.4952,5.2978,0;;1.0015,0,0;1.3672,3.7978,0;-2.8183,2.95,0;-2.1482,3.6923,0;-1.3364,2.2909,0;-.368,3.7925,0;.4981,3.2926,0;1.3701,4.8029,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.3163,2.0835,0;-1.2325,3.29,0;.5008,1.5426,0;2.2346,5.3055,0;2.2316,6.3055,0;3.1021,4.8081,0;-.808,5.0406,0;.4922,5.7977,0;-.2944,-.4041,0;1.2949,-.4049,0;1.8002,3.5478,0;-3.3156,3.0022,0;-2.2531,4.1812,0;-.9648,1.9564,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;

Duplicates ChEBI190670_t0;ChEBI190670_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190670_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190670_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190670_t0.sdf

Formula	C₁₅H₁₄N₄O₂
MW	282.3
InChIKey	OBJQIZCNDRLMHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	3.6026
PSA	72.41
MR	80.0645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.10504
PM7_Total_Energy_ev	-3362.33674
PM7_Electronic_Energy_ev	-24177.5844
PM7_Dipole_Debye	0.50532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-2.052
PM7_COSMO_Area_square_ang	285.22
PM7_COSMO_Volue_cubic_ang	333.82
PM7_Electron_Affinity_ev	2.052
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	6.804
PM7_Global_Hardness_ev	3.402
PM7_Global_Softness_ev	0.29394473838918284
PM7_Chemical_Potential_ev	-5.454
PM7_Electronigativity_ev	5.454
PM7_Back_Donation_Energy_ev	-0.8505
PM7_Electrophilicity_ev	4.371857142857142
OPENEYE_Name	1-[2-(2,5-dimethylpyrrol-1-yl)-4-nitro-phenyl]imidazole
SMILES	c1cc(cc(c1n2ccnc2)n3c(ccc3C)C)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(c(c1)n1c(C)ccc1C)n1cncc1
InChI	1/C15H14N4O2/c1-11-3-4-12(2)18(11)15-9-13(19(20)21)5-6-14(15)17-8-7-16-10-17/h3-10H,1-2H3
InChI_3D	1S/C15H15N4O2/c1-11-3-4-12(2)18(11)15-9-13(19(20)21)5-6-14(15)17-8-7-16-10-17/h3-10H,1-2H3,(H,20,21)
AuxInfo	1/0/N:14,15,3,4,2,1,6,7,5,8,12,13,11,9,10,16,17,18,19,20,21/E:(1,2)(3,4)(11,12)(20,21)/CRV:19.5/rA:35nCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHH/rB:d1;;s3;;;d6;;s1;s5d9;s2d5;d3;d4;s12;s13;s6d8;s7s8s9;s10s12s13;s11;s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;/rC:-.3738,4.7926,0;.4952,5.2978,0;;1.0015,0,0;1.3672,3.7978,0;-2.8183,2.95,0;-2.1482,3.6923,0;-1.3364,2.2909,0;-.368,3.7925,0;.4981,3.2926,0;1.3701,4.8029,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.3163,2.0835,0;-1.2325,3.29,0;.5008,1.5426,0;2.2346,5.3055,0;2.2316,6.3055,0;3.1021,4.8081,0;-.808,5.0406,0;.4922,5.7977,0;-.2944,-.4041,0;1.2949,-.4049,0;1.8002,3.5478,0;-3.3156,3.0022,0;-2.2531,4.1812,0;-.9648,1.9564,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;
Duplicates	ChEBI190670_t0;ChEBI190670_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190670_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190670_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190670_t0.sdf