CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08070_p0_t0 (7609)

Formula C₁₂H₁₅N₃

MW 201.27

InChIKey ILTOXASLQDKYJW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.5866

PSA 54.7

MR 61.4701

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.25877

PM7_Total_Energy_ev -2234.14515

PM7_Electronic_Energy_ev -13845.92779

PM7_Dipole_Debye 2.74852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 248.97

PM7_COSMO_Volue_cubic_ang 259.26

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.983

PM7_Global_Hardness_ev 4.4915

PM7_Global_Softness_ev 0.22264276967605476

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -1.122875

PM7_Electrophilicity_ev 2.2128712289880887

OPENEYE_Name 2-[4-(3-methyl-1~{H}-pyrazol-4-yl)phenyl]ethanamine

SMILES c1cc(ccc1c2c[nH]nc2C)CCN

Canonical_SMILES NCCc1ccc(cc1)c1c[nH]nc1C

InChI 1/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)

AuxInfo 1/1/N:10,3,4,1,2,11,12,5,9,8,6,7,15,14,13/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;s3d4;s7;s9;s8;s11;d9;s5s13;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s14;s15;s15;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;1.0015,0,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.3615,-3.2414,0;-2.9504,-4.0496,0;.5008,1.5426,0;1.3133,.9518,0;-3.5392,-4.8579,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-1.9574,-3.5358,0;-2.7656,-2.947,0;-2.5462,-4.3441,0;-3.3545,-3.7552,0;1.789,1.1056,0;-3.3364,-5.3149,0;-4.0364,-4.805,0;

Duplicates DB08070_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t0.sdf

Formula	C₁₂H₁₅N₃
MW	201.27
InChIKey	ILTOXASLQDKYJW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.5866
PSA	54.7
MR	61.4701
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.25877
PM7_Total_Energy_ev	-2234.14515
PM7_Electronic_Energy_ev	-13845.92779
PM7_Dipole_Debye	2.74852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	248.97
PM7_COSMO_Volue_cubic_ang	259.26
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.983
PM7_Global_Hardness_ev	4.4915
PM7_Global_Softness_ev	0.22264276967605476
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-1.122875
PM7_Electrophilicity_ev	2.2128712289880887
OPENEYE_Name	2-[4-(3-methyl-1~{H}-pyrazol-4-yl)phenyl]ethanamine
SMILES	c1cc(ccc1c2c[nH]nc2C)CCN
Canonical_SMILES	NCCc1ccc(cc1)c1c[nH]nc1C
InChI	1/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)
AuxInfo	1/1/N:10,3,4,1,2,11,12,5,9,8,6,7,15,14,13/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;s3d4;s7;s9;s8;s11;d9;s5s13;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s14;s15;s15;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;1.0015,0,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.3615,-3.2414,0;-2.9504,-4.0496,0;.5008,1.5426,0;1.3133,.9518,0;-3.5392,-4.8579,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-1.9574,-3.5358,0;-2.7656,-2.947,0;-2.5462,-4.3441,0;-3.3545,-3.7552,0;1.789,1.1056,0;-3.3364,-5.3149,0;-4.0364,-4.805,0;
Duplicates	DB08070_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08070_p0_t0.sdf