CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184401 (99129)

Formula C₁₂H₁₃N₅

MW 227.27

InChIKey LAZSIJHHPMHKQI-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 1.43

logP 2.2967

PSA 69.62

MR 68.4274

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.00608

PM7_Total_Energy_ev -2579.09148

PM7_Electronic_Energy_ev -17126.5533

PM7_Dipole_Debye 6.04081

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 249.37

PM7_COSMO_Volue_cubic_ang 265.28

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 2.785717642320086

OPENEYE_Name 3,4,8-trimethylimidazo[4,5-f]quinoxalin-2-amine

SMILES c1c(c2c(c3c1ncc(n3)C)nc(n2C)N)C

Canonical_SMILES Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N

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

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

AuxInfo 1/1/N:10,11,12,1,2,3,8,4,5,6,7,9,17,13,14,15,16/F:m/rA:30nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;s1;s4;s5;s3d6;d2;;s3;s8;;s2d4;d5s8;s6d9;s7s9s12;s9;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;/rC:2.6038,-.4989,0;;3.4748,.0022,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;0,1.0056,0;3.817,2.5999,0;4.341,-.4975,0;-.8675,1.5031,0;5.2015,1.4663,0;.8679,-.4978,0;.8679,1.5134,0;2.814,2.4976,0;4.224,1.6775,0;4.3198,3.4643,0;2.6037,-.9989,0;-.4327,-.2506,0;4.5908,-.0644,0;4.0911,-.9306,0;4.7741,-.7474,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;4.0712,3.8981,0;4.8198,3.4627,0;

Duplicates ChEBI184401

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184401.sdf

Formula	C₁₂H₁₃N₅
MW	227.27
InChIKey	LAZSIJHHPMHKQI-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	1.43
logP	2.2967
PSA	69.62
MR	68.4274
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.00608
PM7_Total_Energy_ev	-2579.09148
PM7_Electronic_Energy_ev	-17126.5533
PM7_Dipole_Debye	6.04081
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	249.37
PM7_COSMO_Volue_cubic_ang	265.28
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	2.785717642320086
OPENEYE_Name	3,4,8-trimethylimidazo[4,5-f]quinoxalin-2-amine
SMILES	c1c(c2c(c3c1ncc(n3)C)nc(n2C)N)C
Canonical_SMILES	Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N
InChI	1/C12H13N5/c1-6-4-8-9(15-7(2)5-14-8)10-11(6)17(3)12(13)16-10/h4-5H,1-3H3,(H2,13,16)/f/h13H2
InChI_3D	1S/C12H13N5/c1-6-4-8-9(15-7(2)5-14-8)10-11(6)17(3)12(13)16-10/h4-5H,1-3H3,(H2,13,16)
AuxInfo	1/1/N:10,11,12,1,2,3,8,4,5,6,7,9,17,13,14,15,16/F:m/rA:30nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;s1;s4;s5;s3d6;d2;;s3;s8;;s2d4;d5s8;s6d9;s7s9s12;s9;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s17;/rC:2.6038,-.4989,0;;3.4748,.0022,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;0,1.0056,0;3.817,2.5999,0;4.341,-.4975,0;-.8675,1.5031,0;5.2015,1.4663,0;.8679,-.4978,0;.8679,1.5134,0;2.814,2.4976,0;4.224,1.6775,0;4.3198,3.4643,0;2.6037,-.9989,0;-.4327,-.2506,0;4.5908,-.0644,0;4.0911,-.9306,0;4.7741,-.7474,0;-.6187,1.9368,0;-1.1162,1.0694,0;-1.3012,1.7518,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;4.0712,3.8981,0;4.8198,3.4627,0;
Duplicates	ChEBI184401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184401.sdf