CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194999_p7 (108204)

Formula C₁₂H₁₄N₃

MW 200.26

InChIKey AKANTTBTKVSRKO-SUWRAVENNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 0.8368

PSA 42.39

MR 61.3004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.6828

PM7_Total_Energy_ev -2214.04864

PM7_Electronic_Energy_ev -13503.89373

PM7_Dipole_Debye 20.24068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.593

PM7_LUMO_Energy_ev -4.424

PM7_COSMO_Area_square_ang 246.93

PM7_COSMO_Volue_cubic_ang 258.13

PM7_Electron_Affinity_ev 4.424

PM7_Ionization_Energy_ev 12.593

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -8.5085

PM7_Electronigativity_ev 8.5085

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 8.862109468723222

OPENEYE_Name methyl-[(4-pyrimidin-5-ylphenyl)methyl]ammonium

SMILES c1cc(ccc1c2cncnc2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(cc1)c1cncnc1

InChI 1/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3/p+1/fC12H14N3/h13H/q+1

InChI_3D 1S/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3/p+1

AuxInfo 1/1/N:11,3,4,1,2,12,5,6,7,10,8,9,15,13,14/E:(2,3)(4,5)(7,8)(14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;;s10;s5d7;d6s7;s11s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s15;s15;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;;-2.605,-1.5088,0;-5.201,-3.0124,0;-3.4703,-2.01,0;.8674,1.5126,0;1.7348,0,0;-4.3357,-2.5112,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-5.4516,-2.5797,0;-4.9504,-3.4451,0;-5.6337,-3.263,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;-4.0851,-2.9439,0;-4.5863,-2.0785,0;

Duplicates ChEBI194999_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p7.sdf

Formula	C₁₂H₁₄N₃
MW	200.26
InChIKey	AKANTTBTKVSRKO-SUWRAVENNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	0.8368
PSA	42.39
MR	61.3004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.6828
PM7_Total_Energy_ev	-2214.04864
PM7_Electronic_Energy_ev	-13503.89373
PM7_Dipole_Debye	20.24068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.593
PM7_LUMO_Energy_ev	-4.424
PM7_COSMO_Area_square_ang	246.93
PM7_COSMO_Volue_cubic_ang	258.13
PM7_Electron_Affinity_ev	4.424
PM7_Ionization_Energy_ev	12.593
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-8.5085
PM7_Electronigativity_ev	8.5085
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	8.862109468723222
OPENEYE_Name	methyl-[(4-pyrimidin-5-ylphenyl)methyl]ammonium
SMILES	c1cc(ccc1c2cncnc2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(cc1)c1cncnc1
InChI	1/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3/p+1/fC12H14N3/h13H/q+1
InChI_3D	1S/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3/p+1
AuxInfo	1/1/N:11,3,4,1,2,12,5,6,7,10,8,9,15,13,14/E:(2,3)(4,5)(7,8)(14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;;s10;s5d7;d6s7;s11s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s15;s15;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;;-2.605,-1.5088,0;-5.201,-3.0124,0;-3.4703,-2.01,0;.8674,1.5126,0;1.7348,0,0;-4.3357,-2.5112,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-5.4516,-2.5797,0;-4.9504,-3.4451,0;-5.6337,-3.263,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;-4.0851,-2.9439,0;-4.5863,-2.0785,0;
Duplicates	ChEBI194999_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194999_p7.sdf