CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195001_p7 (108206)

Formula C₁₂H₁₄N₃

MW 200.26

InChIKey DIWVUAYHEYROLA-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 1.74

logP 0.8368

PSA 42.39

MR 61.3004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.18103

PM7_Total_Energy_ev -2214.07416

PM7_Electronic_Energy_ev -13537.18563

PM7_Dipole_Debye 15.50418

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.656

PM7_LUMO_Energy_ev -4.347

PM7_COSMO_Area_square_ang 246.83

PM7_COSMO_Volue_cubic_ang 255.52

PM7_Electron_Affinity_ev 4.347

PM7_Ionization_Energy_ev 12.656

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -8.5015

PM7_Electronigativity_ev 8.5015

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 8.698459772535804

OPENEYE_Name methyl-[(4-pyrimidin-2-ylphenyl)methyl]ammonium

SMILES c1cc(ccc1c2ncccn2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(cc1)c1ncccn1

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

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

AuxInfo 1/1/N:11,5,3,4,1,2,6,7,12,9,8,10,15,13,14/E:(3,4)(5,6)(7,8)(14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;s8;;s9;s6d10;d7s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s15;s15;/rC:3.4654,.9976,0;2.6023,2.5026,0;4.3374,1.4977,0;3.4742,3.0027,0;;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3462,2.5028,0;1.7348,1.0051,0;6.9486,3.9952,0;5.2137,3.0003,0;.8674,1.5126,0;1.7348,0,0;6.0812,3.4977,0;3.4632,.4976,0;2.1696,2.7532,0;4.7689,1.2451,0;3.4742,3.5027,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;6.6999,4.429,0;7.1974,3.5615,0;7.3824,4.244,0;5.4624,2.5665,0;4.9649,3.434,0;6.3299,3.064,0;5.8324,3.9315,0;

Duplicates ChEBI195001_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p7.sdf

Formula	C₁₂H₁₄N₃
MW	200.26
InChIKey	DIWVUAYHEYROLA-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	1.74
logP	0.8368
PSA	42.39
MR	61.3004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.18103
PM7_Total_Energy_ev	-2214.07416
PM7_Electronic_Energy_ev	-13537.18563
PM7_Dipole_Debye	15.50418
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.656
PM7_LUMO_Energy_ev	-4.347
PM7_COSMO_Area_square_ang	246.83
PM7_COSMO_Volue_cubic_ang	255.52
PM7_Electron_Affinity_ev	4.347
PM7_Ionization_Energy_ev	12.656
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-8.5015
PM7_Electronigativity_ev	8.5015
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	8.698459772535804
OPENEYE_Name	methyl-[(4-pyrimidin-2-ylphenyl)methyl]ammonium
SMILES	c1cc(ccc1c2ncccn2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(cc1)c1ncccn1
InChI	1/C12H13N3/c1-13-9-10-3-5-11(6-4-10)12-14-7-2-8-15-12/h2-8,13H,9H2,1H3/p+1/fC12H14N3/h13H/q+1
InChI_3D	1S/C12H13N3/c1-13-9-10-3-5-11(6-4-10)12-14-7-2-8-15-12/h2-8,13H,9H2,1H3/p+1
AuxInfo	1/1/N:11,5,3,4,1,2,6,7,12,9,8,10,15,13,14/E:(3,4)(5,6)(7,8)(14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;s8;;s9;s6d10;d7s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s15;s15;/rC:3.4654,.9976,0;2.6023,2.5026,0;4.3374,1.4977,0;3.4742,3.0027,0;;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3462,2.5028,0;1.7348,1.0051,0;6.9486,3.9952,0;5.2137,3.0003,0;.8674,1.5126,0;1.7348,0,0;6.0812,3.4977,0;3.4632,.4976,0;2.1696,2.7532,0;4.7689,1.2451,0;3.4742,3.5027,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;6.6999,4.429,0;7.1974,3.5615,0;7.3824,4.244,0;5.4624,2.5665,0;4.9649,3.434,0;6.3299,3.064,0;5.8324,3.9315,0;
Duplicates	ChEBI195001_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195001_p7.sdf