CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189270_p0 (103518)

Formula C₁₂H₁₅N₅

MW 229.28

InChIKey JFQDHSRWWLJCBV-AONCVQJMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 2.8605

PSA 90.18

MR 69.0598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.9198

PM7_Total_Energy_ev -2607.24692

PM7_Electronic_Energy_ev -17295.45356

PM7_Dipole_Debye 3.89254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 262.7

PM7_COSMO_Volue_cubic_ang 276.11

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 2.839285172949864

OPENEYE_Name 2-(4,6,7-trimethylquinazolin-2-yl)guanidine

SMILES c1c2c(cc(c1C)C)nc(nc2C)N=C(N)N

Canonical_SMILES NC(=Nc1nc(C)c2c(n1)cc(c(c2)C)C)N

InChI 1/C12H15N5/c1-6-4-9-8(3)15-12(17-11(13)14)16-10(9)5-7(6)2/h4-5H,1-3H3,(H4,13,14,15,16,17)/f/h13-14H2

InChI_3D 1S/C12H15N5/c1-6-4-9-8(3)15-12(17-11(13)14)16-10(9)5-7(6)2/h4-5H,1-3H3,(H4,13,14,15,16,17)

AuxInfo 1/1/N:10,11,12,1,2,4,5,7,3,6,9,8,16,17,14,13,15/E:(13,14)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;;s4;s5;s7;s6d8;d7s8;s8d9;s9;s9;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s16;s17;s17;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;0,1.0056,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;-.8653,-.5013,0;-.8675,1.5031,0;2.6037,-1.4989,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;3.4729,3.0079,0;5.2049,3.0084,0;.8677,-.9977,0;.8679,2.0135,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;-.6188,1.9368,0;-1.1162,1.0693,0;-1.3012,1.7518,0;3.1037,-1.4989,0;2.6037,-1.9989,0;2.1037,-1.4989,0;3.4727,3.5079,0;3.0399,2.7578,0;5.2048,3.5084,0;5.638,2.7586,0;

Duplicates ChEBI189270_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p0.sdf

Formula	C₁₂H₁₅N₅
MW	229.28
InChIKey	JFQDHSRWWLJCBV-AONCVQJMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	2.8605
PSA	90.18
MR	69.0598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.9198
PM7_Total_Energy_ev	-2607.24692
PM7_Electronic_Energy_ev	-17295.45356
PM7_Dipole_Debye	3.89254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	262.7
PM7_COSMO_Volue_cubic_ang	276.11
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	2.839285172949864
OPENEYE_Name	2-(4,6,7-trimethylquinazolin-2-yl)guanidine
SMILES	c1c2c(cc(c1C)C)nc(nc2C)N=C(N)N
Canonical_SMILES	NC(=Nc1nc(C)c2c(n1)cc(c(c2)C)C)N
InChI	1/C12H15N5/c1-6-4-9-8(3)15-12(17-11(13)14)16-10(9)5-7(6)2/h4-5H,1-3H3,(H4,13,14,15,16,17)/f/h13-14H2
InChI_3D	1S/C12H15N5/c1-6-4-9-8(3)15-12(17-11(13)14)16-10(9)5-7(6)2/h4-5H,1-3H3,(H4,13,14,15,16,17)
AuxInfo	1/1/N:10,11,12,1,2,4,5,7,3,6,9,8,16,17,14,13,15/E:(13,14)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;s3;;;s4;s5;s7;s6d8;d7s8;s8d9;s9;s9;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s16;s17;s17;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;0,1.0056,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;-.8653,-.5013,0;-.8675,1.5031,0;2.6037,-1.4989,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;3.4729,3.0079,0;5.2049,3.0084,0;.8677,-.9977,0;.8679,2.0135,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;-.6188,1.9368,0;-1.1162,1.0693,0;-1.3012,1.7518,0;3.1037,-1.4989,0;2.6037,-1.9989,0;2.1037,-1.4989,0;3.4727,3.5079,0;3.0399,2.7578,0;5.2048,3.5084,0;5.638,2.7586,0;
Duplicates	ChEBI189270_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p0.sdf