CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189270_p7 (103519)

Formula C₁₂H₁₆N₅

MW 230.29

InChIKey JFQDHSRWWLJCBV-UXLXGXJKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 3.0747

PSA 101.67

MR 70.0225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.36281

PM7_Total_Energy_ev -2614.85487

PM7_Electronic_Energy_ev -17587.62825

PM7_Dipole_Debye 9.94053

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.049

PM7_LUMO_Energy_ev -4.398

PM7_COSMO_Area_square_ang 264.67

PM7_COSMO_Volue_cubic_ang 278.73

PM7_Electron_Affinity_ev 4.398

PM7_Ionization_Energy_ev 12.049

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -8.2235

PM7_Electronigativity_ev 8.2235

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 8.83883835446347

OPENEYE_Name diaminomethylene-(4,6,7-trimethylquinazolin-2-yl)ammonium

SMILES c1c2c(cc(c1C)C)nc(nc2C)[NH+]=C(N)N

Canonical_SMILES NC(=[NH]c1nc(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)/p+1/fC12H16N5/h17H,13-14H2/q+1

InChI_3D 1S/C12H16N5/c1-6-4-9-8(3)15-12(17-11(13)14)16-10(9)5-7(6)2/h4-5,17H,13-14H2,1-3H3

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:33nCCCCCCCCCCCCNNN+NNHHHHHHHHHHHHHHHH/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;s15;/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;5.2056,1.0084,0;-.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;5.2059,.0084,0;6.0714,1.5087,0;.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;4.7729,-.2417,0;5.639,-.2414,0;6.5045,1.2588,0;6.0713,2.0087,0;4.3392,2.0082,0;

Duplicates ChEBI189270_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p7.sdf

Formula	C₁₂H₁₆N₅
MW	230.29
InChIKey	JFQDHSRWWLJCBV-UXLXGXJKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	3.0747
PSA	101.67
MR	70.0225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.36281
PM7_Total_Energy_ev	-2614.85487
PM7_Electronic_Energy_ev	-17587.62825
PM7_Dipole_Debye	9.94053
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.049
PM7_LUMO_Energy_ev	-4.398
PM7_COSMO_Area_square_ang	264.67
PM7_COSMO_Volue_cubic_ang	278.73
PM7_Electron_Affinity_ev	4.398
PM7_Ionization_Energy_ev	12.049
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-8.2235
PM7_Electronigativity_ev	8.2235
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	8.83883835446347
OPENEYE_Name	diaminomethylene-(4,6,7-trimethylquinazolin-2-yl)ammonium
SMILES	c1c2c(cc(c1C)C)nc(nc2C)[NH+]=C(N)N
Canonical_SMILES	NC(=[NH]c1nc(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)/p+1/fC12H16N5/h17H,13-14H2/q+1
InChI_3D	1S/C12H16N5/c1-6-4-9-8(3)15-12(17-11(13)14)16-10(9)5-7(6)2/h4-5,17H,13-14H2,1-3H3
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:33nCCCCCCCCCCCCNNN+NNHHHHHHHHHHHHHHHH/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;s15;/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;5.2056,1.0084,0;-.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;5.2059,.0084,0;6.0714,1.5087,0;.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;4.7729,-.2417,0;5.639,-.2414,0;6.5045,1.2588,0;6.0713,2.0087,0;4.3392,2.0082,0;
Duplicates	ChEBI189270_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189270_p7.sdf