CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180600_t0 (96400)

Formula C₁₃H₁₃N₃O₆

MW 307.26

InChIKey NGBNCODCCUIZFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP 3.2848

PSA 132.77

MR 80.788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.5854

PM7_Total_Energy_ev -4095.85415

PM7_Electronic_Energy_ev -27978.47659

PM7_Dipole_Debye 11.25052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev -1.73

PM7_COSMO_Area_square_ang 297.43

PM7_COSMO_Volue_cubic_ang 335.66

PM7_Electron_Affinity_ev 1.73

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -5.789

PM7_Electronigativity_ev 5.789

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 4.128174550381868

OPENEYE_Name 2-(diethylamino)-3,6-dinitro-chromen-4-one

SMILES c1cc2c(cc1[N+](=O)[O-])c(=O)c(c(o2)N(CC)CC)[N+](=O)[O-]

Canonical_SMILES CCN(c1oc2ccc(cc2c(=O)c1[N](=O)O)[N](=O)O)CC

InChI 1/C13H13N3O6/c1-3-14(4-2)13-11(16(20)21)12(17)9-7-8(15(18)19)5-6-10(9)22-13/h5-7H,3-4H2,1-2H3

InChI_3D 1S/C13H15N3O6/c1-3-14(4-2)13-11(16(20)21)12(17)9-7-8(15(18)19)5-6-10(9)22-13/h5-7H,3-4H2,1-2H3,(H,18,19)(H,20,21)

AuxInfo 1/0/N:10,11,12,13,1,2,3,5,4,6,8,7,9,14,15,16,19,17,20,18,21,22/E:(1,2)(3,4)(18,19)(20,21)/CRV:15.5,16.5/rA:35nCCCCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;d8;;;s10;s11;s9s12s13;s5;s8;s15;s16;d7;d15;d16;s6s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.9997,3.8749,0;6.7247,.8708,0;4.9973,2.8749,0;5.8598,1.3728,0;4.995,1.8749,0;-.8653,-.5013,0;4.3408,-.5059,0;-.8639,-1.5013,0;5.2081,-.0082,0;2.5998,-1.5032,0;-1.732,-.0025,0;4.3381,-1.5059,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;4.4997,3.876,0;5.4997,3.8737,0;5.0008,4.3749,0;6.9757,1.3032,0;6.4737,.4384,0;7.1571,.6198,0;5.4973,2.8737,0;4.4973,2.876,0;5.6088,.9404,0;6.1108,1.8053,0;

Duplicates ChEBI180600_t0;ChEBI180600_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180600_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180600_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180600_t0.sdf

Formula	C₁₃H₁₃N₃O₆
MW	307.26
InChIKey	NGBNCODCCUIZFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	3.2848
PSA	132.77
MR	80.788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.5854
PM7_Total_Energy_ev	-4095.85415
PM7_Electronic_Energy_ev	-27978.47659
PM7_Dipole_Debye	11.25052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	-1.73
PM7_COSMO_Area_square_ang	297.43
PM7_COSMO_Volue_cubic_ang	335.66
PM7_Electron_Affinity_ev	1.73
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-5.789
PM7_Electronigativity_ev	5.789
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	4.128174550381868
OPENEYE_Name	2-(diethylamino)-3,6-dinitro-chromen-4-one
SMILES	c1cc2c(cc1[N+](=O)[O-])c(=O)c(c(o2)N(CC)CC)[N+](=O)[O-]
Canonical_SMILES	CCN(c1oc2ccc(cc2c(=O)c1[N](=O)O)[N](=O)O)CC
InChI	1/C13H13N3O6/c1-3-14(4-2)13-11(16(20)21)12(17)9-7-8(15(18)19)5-6-10(9)22-13/h5-7H,3-4H2,1-2H3
InChI_3D	1S/C13H15N3O6/c1-3-14(4-2)13-11(16(20)21)12(17)9-7-8(15(18)19)5-6-10(9)22-13/h5-7H,3-4H2,1-2H3,(H,18,19)(H,20,21)
AuxInfo	1/0/N:10,11,12,13,1,2,3,5,4,6,8,7,9,14,15,16,19,17,20,18,21,22/E:(1,2)(3,4)(18,19)(20,21)/CRV:15.5,16.5/rA:35nCCCCCCCCCCCCCNN+N+O-O-OOOOHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;d8;;;s10;s11;s9s12s13;s5;s8;s15;s16;d7;d15;d16;s6s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.9997,3.8749,0;6.7247,.8708,0;4.9973,2.8749,0;5.8598,1.3728,0;4.995,1.8749,0;-.8653,-.5013,0;4.3408,-.5059,0;-.8639,-1.5013,0;5.2081,-.0082,0;2.5998,-1.5032,0;-1.732,-.0025,0;4.3381,-1.5059,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;4.4997,3.876,0;5.4997,3.8737,0;5.0008,4.3749,0;6.9757,1.3032,0;6.4737,.4384,0;7.1571,.6198,0;5.4973,2.8737,0;4.4973,2.876,0;5.6088,.9404,0;6.1108,1.8053,0;
Duplicates	ChEBI180600_t0;ChEBI180600_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180600_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180600_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180600_t0.sdf