CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6751 (3024)

Formula C₁₄H₁₃N₃

MW 223.28

InChIKey CIFWZNRJIBNXRE-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.973

PSA 37.81

MR 69.2837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.21925

PM7_Total_Energy_ev -2451.86502

PM7_Electronic_Energy_ev -15409.30789

PM7_Dipole_Debye 2.62493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 275.24

PM7_COSMO_Volue_cubic_ang 279.87

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.5831845102505695

OPENEYE_Name 4-methyl-~{N}-phenyl-6-prop-1-ynyl-pyrimidin-2-amine

SMILES C(#CC)c1cc(nc(n1)Nc2ccccc2)C

Canonical_SMILES CC#Cc1nc(Nc2ccccc2)nc(c1)C

InChI 1/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)/f/h16H

InChI_3D 1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)

AuxInfo 1/1/N:13,14,2,3,4,5,1,6,7,8,11,10,9,12,16,17,15/E:(5,6)(8,9)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d8;d6s7;s8;;s2;s11;s9d12;d11s12;s10s12;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s17;/rC:-.8675,1.5026,0;-1.7349,2.0001,0;5.205,-.0101,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;-2.6024,2.4976,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.6373,-.2614,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-2.3537,2.9313,0;-2.8511,2.0639,0;-3.0361,2.7463,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.6037,2.0026,0;

Duplicates ChEBI6751

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6751.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6751.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6751.sdf

Formula	C₁₄H₁₃N₃
MW	223.28
InChIKey	CIFWZNRJIBNXRE-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.973
PSA	37.81
MR	69.2837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.21925
PM7_Total_Energy_ev	-2451.86502
PM7_Electronic_Energy_ev	-15409.30789
PM7_Dipole_Debye	2.62493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	275.24
PM7_COSMO_Volue_cubic_ang	279.87
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.5831845102505695
OPENEYE_Name	4-methyl-~{N}-phenyl-6-prop-1-ynyl-pyrimidin-2-amine
SMILES	C(#CC)c1cc(nc(n1)Nc2ccccc2)C
Canonical_SMILES	CC#Cc1nc(Nc2ccccc2)nc(c1)C
InChI	1/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)/f/h16H
InChI_3D	1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
AuxInfo	1/1/N:13,14,2,3,4,5,1,6,7,8,11,10,9,12,16,17,15/E:(5,6)(8,9)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d8;d6s7;s8;;s2;s11;s9d12;d11s12;s10s12;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s17;/rC:-.8675,1.5026,0;-1.7349,2.0001,0;5.205,-.0101,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;-2.6024,2.4976,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.6373,-.2614,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-2.3537,2.9313,0;-2.8511,2.0639,0;-3.0361,2.7463,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.6037,2.0026,0;
Duplicates	ChEBI6751
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6751.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6751.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6751.sdf