CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38050 (12232)

Formula C₆H₃N₇O₃

MW 221.14

InChIKey PBKYCCOBOHDCIT-LTOSFFJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP -2.6576

PSA 141.66

MR 50.1501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.96533

PM7_Total_Energy_ev -2965.66049

PM7_Electronic_Energy_ev -16484.46844

PM7_Dipole_Debye 3.77789

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.94

PM7_LUMO_Energy_ev -2.119

PM7_COSMO_Area_square_ang 197.99

PM7_COSMO_Volue_cubic_ang 200.83

PM7_Electron_Affinity_ev 2.119

PM7_Ionization_Energy_ev 10.94

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -6.5295

PM7_Electronigativity_ev 6.5295

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 4.833280835506178

OPENEYE_Name 2,4,6,8,10,12,13-heptazatricyclo[7.3.1.0^{5,13}]trideca-1,4,8-triene-3,7,11-trione

SMILES c12nc(=O)nc3n1c(nc(=O)[nH]2)NC(=O)N3

Canonical_SMILES O=c1nc2[nH]c(=O)nc3n2c(n1)[nH]c(=O)[nH]3

InChI 1/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)/f/h7,9-10H

InChI_3D 1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,13,14,15,16/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(14,15,16)/F:3,2,1,6,5,4,12,9,11,10,8,7,13,16,15,14/rA:19nCCCCCCNNNNNNNOOOHHH/rB:;;;;;d1s4;d2s4;d3s5;s1s5;s2s6;s3s6;s1s2s3;d4;d5;d6;s10;s11;s12;/rC:1.7371,0,0;.8707,1.5185,0;2.6132,1.498,0;;3.4805,-.0074,0;1.7576,3.0193,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.7393,1.0052,0;-.8653,-.5013,0;4.3437,-.5123,0;1.7687,4.0192,0;2.6011,-1.0053,0;.4453,2.7783,0;3.0621,2.7511,0;

Duplicates ChEBI38050;ChEBI38052_p0_t1;ChEBI38052_p7_t1;ChEBI38054_p0_t1;ChEBI38054_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38050.sdf

Formula	C₆H₃N₇O₃
MW	221.14
InChIKey	PBKYCCOBOHDCIT-LTOSFFJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	-2.6576
PSA	141.66
MR	50.1501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.96533
PM7_Total_Energy_ev	-2965.66049
PM7_Electronic_Energy_ev	-16484.46844
PM7_Dipole_Debye	3.77789
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.94
PM7_LUMO_Energy_ev	-2.119
PM7_COSMO_Area_square_ang	197.99
PM7_COSMO_Volue_cubic_ang	200.83
PM7_Electron_Affinity_ev	2.119
PM7_Ionization_Energy_ev	10.94
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-6.5295
PM7_Electronigativity_ev	6.5295
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	4.833280835506178
OPENEYE_Name	2,4,6,8,10,12,13-heptazatricyclo[7.3.1.0^{5,13}]trideca-1,4,8-triene-3,7,11-trione
SMILES	c12nc(=O)nc3n1c(nc(=O)[nH]2)NC(=O)N3
Canonical_SMILES	O=c1nc2[nH]c(=O)nc3n2c(n1)[nH]c(=O)[nH]3
InChI	1/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)/f/h7,9-10H
InChI_3D	1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,13,14,15,16/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(14,15,16)/F:3,2,1,6,5,4,12,9,11,10,8,7,13,16,15,14/rA:19nCCCCCCNNNNNNNOOOHHH/rB:;;;;;d1s4;d2s4;d3s5;s1s5;s2s6;s3s6;s1s2s3;d4;d5;d6;s10;s11;s12;/rC:1.7371,0,0;.8707,1.5185,0;2.6132,1.498,0;;3.4805,-.0074,0;1.7576,3.0193,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;1.7393,1.0052,0;-.8653,-.5013,0;4.3437,-.5123,0;1.7687,4.0192,0;2.6011,-1.0053,0;.4453,2.7783,0;3.0621,2.7511,0;
Duplicates	ChEBI38050;ChEBI38052_p0_t1;ChEBI38052_p7_t1;ChEBI38054_p0_t1;ChEBI38054_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38050.sdf