CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38054_p0_t0 (12237)

Formula C₆H₃N₇O₃

MW 221.14

InChIKey PBKYCCOBOHDCIT-RVQYIEHVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP -1.4207

PSA 142.44

MR 47.742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.60396

PM7_Total_Energy_ev -2963.42936

PM7_Electronic_Energy_ev -16450.6549

PM7_Dipole_Debye 0.00123

PM7_Point_Group C3h

PM7_HOMO_Energy_ev -10.535

PM7_LUMO_Energy_ev -2.163

PM7_COSMO_Area_square_ang 198.65

PM7_COSMO_Volue_cubic_ang 199.87

PM7_Electron_Affinity_ev 2.163

PM7_Ionization_Energy_ev 10.535

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -6.349

PM7_Electronigativity_ev 6.349

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 4.814835284280936

OPENEYE_Name 2,4,6,8,10,12,13-heptazatricyclo[7.3.1.0^{5,13}]trideca-1,3,5,7,9,11-hexaene-3,7,11-triol

SMILES C12=NC(=NC3=NC(=NC(=NC(=N1)O)N23)O)O

Canonical_SMILES Oc1nc2nc(O)nc3n2c(n1)nc(n3)O

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/h14-16H

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:1,2,3,5,4,6,10,7,8,11,12,9,13,15,14,16/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(14,15,16)/F:m/E:m/rA:19nCCCCCCNNNNNNNOOOHHH/rB:;;;;;d1s4;d2s5;d3s6;s1d5;s3d4;s2d6;s1s2s3;s4;s5;s6;s14;s15;s16;/rC:1.7371,0,0;2.6132,1.498,0;.8707,1.5185,0;;3.4805,-.0074,0;1.7576,3.0193,0;.8707,-.4993,0;3.4848,1.0014,0;.8761,2.5245,0;2.6039,-.5053,0;0,1.0089,0;2.6262,2.5061,0;1.7393,1.0052,0;-.8653,-.5013,0;4.3437,-.5123,0;1.7687,4.0192,0;-.8646,-1.0013,0;4.7781,-.2647,0;1.3385,4.274,0;

Duplicates ChEBI38054_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38054_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38054_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38054_p0_t0.sdf

Formula	C₆H₃N₇O₃
MW	221.14
InChIKey	PBKYCCOBOHDCIT-RVQYIEHVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	-1.4207
PSA	142.44
MR	47.742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.60396
PM7_Total_Energy_ev	-2963.42936
PM7_Electronic_Energy_ev	-16450.6549
PM7_Dipole_Debye	0.00123
PM7_Point_Group	C3h
PM7_HOMO_Energy_ev	-10.535
PM7_LUMO_Energy_ev	-2.163
PM7_COSMO_Area_square_ang	198.65
PM7_COSMO_Volue_cubic_ang	199.87
PM7_Electron_Affinity_ev	2.163
PM7_Ionization_Energy_ev	10.535
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-6.349
PM7_Electronigativity_ev	6.349
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	4.814835284280936
OPENEYE_Name	2,4,6,8,10,12,13-heptazatricyclo[7.3.1.0^{5,13}]trideca-1,3,5,7,9,11-hexaene-3,7,11-triol
SMILES	C12=NC(=NC3=NC(=NC(=NC(=N1)O)N23)O)O
Canonical_SMILES	Oc1nc2nc(O)nc3n2c(n1)nc(n3)O
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/h14-16H
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:1,2,3,5,4,6,10,7,8,11,12,9,13,15,14,16/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(14,15,16)/F:m/E:m/rA:19nCCCCCCNNNNNNNOOOHHH/rB:;;;;;d1s4;d2s5;d3s6;s1d5;s3d4;s2d6;s1s2s3;s4;s5;s6;s14;s15;s16;/rC:1.7371,0,0;2.6132,1.498,0;.8707,1.5185,0;;3.4805,-.0074,0;1.7576,3.0193,0;.8707,-.4993,0;3.4848,1.0014,0;.8761,2.5245,0;2.6039,-.5053,0;0,1.0089,0;2.6262,2.5061,0;1.7393,1.0052,0;-.8653,-.5013,0;4.3437,-.5123,0;1.7687,4.0192,0;-.8646,-1.0013,0;4.7781,-.2647,0;1.3385,4.274,0;
Duplicates	ChEBI38054_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38054_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38054_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38054_p0_t0.sdf