CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192314 (105948)

Formula C₁₂H₁₃N₅

MW 227.27

InChIKey ZSISUTCDDLFJLH-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.2967

PSA 69.62

MR 68.4274

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.18418

PM7_Total_Energy_ev -2578.99477

PM7_Electronic_Energy_ev -17111.71899

PM7_Dipole_Debye 6.4262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 248.43

PM7_COSMO_Volue_cubic_ang 265.57

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.091

PM7_Global_Hardness_ev 3.5455

PM7_Global_Softness_ev 0.2820476660555634

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -0.886375

PM7_Electrophilicity_ev 3.1557791919334366

OPENEYE_Name 3,4,6-trimethylimidazo[4,5-g]quinoxalin-2-amine

SMILES c1c2c(c(c3c1nc(n3C)N)C)nc(cn2)C

Canonical_SMILES Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N

InChI 1/C12H13N5/c1-6-5-14-8-4-9-11(7(2)10(8)15-6)17(3)12(13)16-9/h4-5H,1-3H3,(H2,13,16)/f/h13H2

InChI_3D 1S/C12H13N5/c1-6-5-14-8-4-9-11(7(2)10(8)15-6)17(3)12(13)16-9/h4-5H,1-3H3,(H2,13,16)

AuxInfo 1/1/N:11,10,12,1,2,8,3,4,5,6,7,9,17,13,14,15,16/F:m/rA:30nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;d1;s1;d3s4;s3d5;s2;;s3;s8;;d2s4;s6d8;s5d9;s7s9s12;s9;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;/rC:2.6037,-.4989,0;;2.6012,1.5124,0;1.7371,0,0;3.4722,-.0024,0;1.7357,1.0057,0;3.4726,1.0054,0;0,1.0057,0;5.0234,.501,0;2.5998,2.5124,0;-.8675,1.5032,0;4.7406,2.2674,0;.8679,-.4978,0;.8679,1.5135,0;4.4307,-.3142,0;4.4313,1.3165,0;6.0234,.5007,0;2.6029,-.9989,0;-.4327,-.2506,0;2.0999,2.5117,0;3.0998,2.5131,0;2.5992,3.0124,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;5.2161,2.1128,0;4.2652,2.4221,0;4.8953,2.7429,0;6.2735,.9336,0;6.2733,.0676,0;

Duplicates ChEBI192314

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192314.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192314.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192314.sdf

Formula	C₁₂H₁₃N₅
MW	227.27
InChIKey	ZSISUTCDDLFJLH-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.2967
PSA	69.62
MR	68.4274
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.18418
PM7_Total_Energy_ev	-2578.99477
PM7_Electronic_Energy_ev	-17111.71899
PM7_Dipole_Debye	6.4262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	248.43
PM7_COSMO_Volue_cubic_ang	265.57
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.091
PM7_Global_Hardness_ev	3.5455
PM7_Global_Softness_ev	0.2820476660555634
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-0.886375
PM7_Electrophilicity_ev	3.1557791919334366
OPENEYE_Name	3,4,6-trimethylimidazo[4,5-g]quinoxalin-2-amine
SMILES	c1c2c(c(c3c1nc(n3C)N)C)nc(cn2)C
Canonical_SMILES	Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N
InChI	1/C12H13N5/c1-6-5-14-8-4-9-11(7(2)10(8)15-6)17(3)12(13)16-9/h4-5H,1-3H3,(H2,13,16)/f/h13H2
InChI_3D	1S/C12H13N5/c1-6-5-14-8-4-9-11(7(2)10(8)15-6)17(3)12(13)16-9/h4-5H,1-3H3,(H2,13,16)
AuxInfo	1/1/N:11,10,12,1,2,8,3,4,5,6,7,9,17,13,14,15,16/F:m/rA:30nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;;d1;s1;d3s4;s3d5;s2;;s3;s8;;d2s4;s6d8;s5d9;s7s9s12;s9;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;/rC:2.6037,-.4989,0;;2.6012,1.5124,0;1.7371,0,0;3.4722,-.0024,0;1.7357,1.0057,0;3.4726,1.0054,0;0,1.0057,0;5.0234,.501,0;2.5998,2.5124,0;-.8675,1.5032,0;4.7406,2.2674,0;.8679,-.4978,0;.8679,1.5135,0;4.4307,-.3142,0;4.4313,1.3165,0;6.0234,.5007,0;2.6029,-.9989,0;-.4327,-.2506,0;2.0999,2.5117,0;3.0998,2.5131,0;2.5992,3.0124,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;5.2161,2.1128,0;4.2652,2.4221,0;4.8953,2.7429,0;6.2735,.9336,0;6.2733,.0676,0;
Duplicates	ChEBI192314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192314.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192314.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192314.sdf