CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192652 (106218)

Formula C₁₂H₁₅N₃O₂

MW 233.27

InChIKey XHRZFDDZHQRHFP-BDCRCPFKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.5657

PSA 73.16

MR 66.3781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.26455

PM7_Total_Energy_ev -2823.90153

PM7_Electronic_Energy_ev -18230.74872

PM7_Dipole_Debye 3.16334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 263.31

PM7_COSMO_Volue_cubic_ang 280.31

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -3.922

PM7_Electronigativity_ev 3.922

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 1.8483638548425858

OPENEYE_Name 4-(3,4-dimethoxyphenyl)-5-methyl-1~{H}-pyrazol-3-amine

SMILES c1cc(c(cc1c2c([nH]nc2N)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1c(C)[nH]nc1N

InChI 1/C12H15N3O2/c1-7-11(12(13)15-14-7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H3,13,14,15)/f/h14H,13H2

InChI_3D 1S/C12H15N3O2/c1-7-11(12(13)15-14-7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H3,13,14,15)

AuxInfo 1/1/N:10,11,12,1,2,3,8,4,6,7,5,9,15,14,13,16,17/F:m/rA:32nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;s2;s3d6;d5;s5;s8;;;d9;s8s13;s9;s6s11;s7s12;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;/rC:-.1846,-1.7229,0;-.77,-2.5338,0;-1.5886,-.7033,0;-.5888,-.8082,0;;-1.7697,-2.4288,0;-2.184,-1.5131,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.9454,-4.1519,0;-3.5854,-.4952,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.355,-3.2397,0;-3.1786,-1.4087,0;.3126,-1.7751,0;-.5659,-2.9902,0;-1.7906,-.246,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.4015,-4.3567,0;-1.4893,-3.9472,0;-1.7406,-4.6081,0;-3.1287,-.2918,0;-3.7889,-.0384,0;-4.0422,-.6986,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates ChEBI192652

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192652.sdf

Formula	C₁₂H₁₅N₃O₂
MW	233.27
InChIKey	XHRZFDDZHQRHFP-BDCRCPFKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.5657
PSA	73.16
MR	66.3781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.26455
PM7_Total_Energy_ev	-2823.90153
PM7_Electronic_Energy_ev	-18230.74872
PM7_Dipole_Debye	3.16334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	263.31
PM7_COSMO_Volue_cubic_ang	280.31
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-3.922
PM7_Electronigativity_ev	3.922
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	1.8483638548425858
OPENEYE_Name	4-(3,4-dimethoxyphenyl)-5-methyl-1~{H}-pyrazol-3-amine
SMILES	c1cc(c(cc1c2c([nH]nc2N)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1c(C)[nH]nc1N
InChI	1/C12H15N3O2/c1-7-11(12(13)15-14-7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H3,13,14,15)/f/h14H,13H2
InChI_3D	1S/C12H15N3O2/c1-7-11(12(13)15-14-7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H3,13,14,15)
AuxInfo	1/1/N:10,11,12,1,2,3,8,4,6,7,5,9,15,14,13,16,17/F:m/rA:32nCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;s2;s3d6;d5;s5;s8;;;d9;s8s13;s9;s6s11;s7s12;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;/rC:-.1846,-1.7229,0;-.77,-2.5338,0;-1.5886,-.7033,0;-.5888,-.8082,0;;-1.7697,-2.4288,0;-2.184,-1.5131,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.9454,-4.1519,0;-3.5854,-.4952,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.355,-3.2397,0;-3.1786,-1.4087,0;.3126,-1.7751,0;-.5659,-2.9902,0;-1.7906,-.246,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.4015,-4.3567,0;-1.4893,-3.9472,0;-1.7406,-4.6081,0;-3.1287,-.2918,0;-3.7889,-.0384,0;-4.0422,-.6986,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	ChEBI192652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192652.sdf