CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180545 (96358)

Formula C₁₈H₂₃N₃O₂

MW 313.4

InChIKey AFFFIVLEKNAGHG-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.9734

PSA 56.15

MR 89.5862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.52146

PM7_Total_Energy_ev -3669.96776

PM7_Electronic_Energy_ev -28014.44202

PM7_Dipole_Debye 1.29836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.077

PM7_COSMO_Area_square_ang 355.11

PM7_COSMO_Volue_cubic_ang 390.16

PM7_Electron_Affinity_ev 0.077

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.86

PM7_Global_Hardness_ev 4.43

PM7_Global_Softness_ev 0.22573363431151242

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -1.1075

PM7_Electrophilicity_ev 2.2926691873589164

OPENEYE_Name 3-~{tert}-butyl-~{N}-(2,3-dihydrobenzofuran-5-ylmethyl)-1-methyl-pyrazole-5-carboxamide

SMILES c1cc2c(cc1CNC(=O)c3cc(nn3C)C(C)(C)C)CCO2

Canonical_SMILES O=C(c1cc(nn1C)C(C)(C)C)NCc1ccc2c(c1)CCO2

InChI 1/C18H23N3O2/c1-18(2,3)16-10-14(21(4)20-16)17(22)19-11-12-5-6-15-13(9-12)7-8-23-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H23N3O2/c1-18(2,3)16-10-14(21(4)20-16)17(22)19-11-12-5-6-15-13(9-12)7-8-23-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22)

AuxInfo 1/1/N:13,14,15,16,1,2,11,12,3,4,17,6,5,8,7,9,10,18,21,19,20,22,23/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;s4;s8;s5;s11;;;;;s6;s9s13s14s15;d9;s8s16s19;s10s17;d10;s7s12;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;/rC:4.7571,-2.2234,0;5.3509,-3.0351,0;3.3498,-3.2401,0;;3.9323,-4.0529,0;3.7566,-2.3258,0;4.934,-3.9503,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;3.7202,-5.0375,0;4.591,-5.5434,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;2.2648,1.2595,0;3.1698,-1.5161,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;2.583,-.7064,0;1.1805,-1.7228,0;5.3411,-4.8715,0;4.9604,-1.7665,0;5.8483,-2.9841,0;2.8524,-3.2907,0;-.2944,-.4041,0;3.5156,-5.4937,0;3.2451,-4.8817,0;4.9618,-5.8789,0;4.2961,-5.9471,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.7649,-1.8095,0;3.5746,-1.2227,0;2.7869,-.2499,0;

Duplicates ChEBI180545

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180545.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180545.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180545.sdf

Formula	C₁₈H₂₃N₃O₂
MW	313.4
InChIKey	AFFFIVLEKNAGHG-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.9734
PSA	56.15
MR	89.5862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.52146
PM7_Total_Energy_ev	-3669.96776
PM7_Electronic_Energy_ev	-28014.44202
PM7_Dipole_Debye	1.29836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.077
PM7_COSMO_Area_square_ang	355.11
PM7_COSMO_Volue_cubic_ang	390.16
PM7_Electron_Affinity_ev	0.077
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.86
PM7_Global_Hardness_ev	4.43
PM7_Global_Softness_ev	0.22573363431151242
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-1.1075
PM7_Electrophilicity_ev	2.2926691873589164
OPENEYE_Name	3-~{tert}-butyl-~{N}-(2,3-dihydrobenzofuran-5-ylmethyl)-1-methyl-pyrazole-5-carboxamide
SMILES	c1cc2c(cc1CNC(=O)c3cc(nn3C)C(C)(C)C)CCO2
Canonical_SMILES	O=C(c1cc(nn1C)C(C)(C)C)NCc1ccc2c(c1)CCO2
InChI	1/C18H23N3O2/c1-18(2,3)16-10-14(21(4)20-16)17(22)19-11-12-5-6-15-13(9-12)7-8-23-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H23N3O2/c1-18(2,3)16-10-14(21(4)20-16)17(22)19-11-12-5-6-15-13(9-12)7-8-23-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22)
AuxInfo	1/1/N:13,14,15,16,1,2,11,12,3,4,17,6,5,8,7,9,10,18,21,19,20,22,23/E:(1,2,3)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;s4;s8;s5;s11;;;;;s6;s9s13s14s15;d9;s8s16s19;s10s17;d10;s7s12;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;/rC:4.7571,-2.2234,0;5.3509,-3.0351,0;3.3498,-3.2401,0;;3.9323,-4.0529,0;3.7566,-2.3258,0;4.934,-3.9503,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;3.7202,-5.0375,0;4.591,-5.5434,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;2.2648,1.2595,0;3.1698,-1.5161,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;2.583,-.7064,0;1.1805,-1.7228,0;5.3411,-4.8715,0;4.9604,-1.7665,0;5.8483,-2.9841,0;2.8524,-3.2907,0;-.2944,-.4041,0;3.5156,-5.4937,0;3.2451,-4.8817,0;4.9618,-5.8789,0;4.2961,-5.9471,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.7649,-1.8095,0;3.5746,-1.2227,0;2.7869,-.2499,0;
Duplicates	ChEBI180545
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180545.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180545.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180545.sdf