CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185837 (2527643)

Formula C₁₄H₁₆FN₃O₂

MW 277.3

InChIKey HHVVYOUGMDYEJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.6088

PSA 57.01

MR 72.0295

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.27779

PM7_Total_Energy_ev -3548.53852

PM7_Electronic_Energy_ev -22160.4366

PM7_Dipole_Debye 3.90352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.797

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 315.26

PM7_COSMO_Volue_cubic_ang 333.88

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 9.797

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -5.329

PM7_Electronigativity_ev 5.329

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 3.1779589301700986

OPENEYE_Name 2-[(1-butyltriazol-4-yl)methoxy]-4-fluoro-benzaldehyde

SMILES c1cc(cc(c1C=O)OCc2cn(nn2)CCCC)F

Canonical_SMILES CCCCn1cc(nn1)COc1cc(F)ccc1C=O

InChI 1/C14H16FN3O2/c1-2-3-6-18-8-13(16-17-18)10-20-14-7-12(15)5-4-11(14)9-19/h4-5,7-9H,2-3,6,10H2,1H3

InChI_3D 1S/C14H16FN3O2/c1-2-3-6-18-8-13(16-17-18)10-20-14-7-12(15)5-4-11(14)9-19/h4-5,7-9H,2-3,6,10H2,1H3

AuxInfo 1/0/N:10,12,13,1,2,14,3,4,9,11,5,7,8,6,20,15,16,17,18,19/rA:36nCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4;s5;;s8;s10;s12;s13;s8;d15;s4s14s16;d9;s6s11;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-3.4505,-3.1684,0;-3.8595,-2.2501,0;-2.2746,-1.5442,0;;-2.4556,-3.2699,0;-1.8656,-2.4625,0;-3.2736,-1.4334,0;.3065,-.9518,0;-2.0488,-4.1834,0;.8012,4.5908,0;-.2823,-1.76,0;.8027,3.5908,0;.8042,2.5908,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6364,-4.9925,0;-.8712,-2.5683,0;-3.6804,-.5199,0;-3.7437,-3.5733,0;-4.3569,-2.1994,0;-1.9795,-1.1405,0;-.4756,.1543,0;-1.5515,-4.2356,0;.3012,4.59,0;1.3012,4.5916,0;.8004,5.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;

Duplicates CHEMBL5185837

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185837.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185837.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185837.sdf

Formula	C₁₄H₁₆FN₃O₂
MW	277.3
InChIKey	HHVVYOUGMDYEJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.6088
PSA	57.01
MR	72.0295
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.27779
PM7_Total_Energy_ev	-3548.53852
PM7_Electronic_Energy_ev	-22160.4366
PM7_Dipole_Debye	3.90352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.797
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	315.26
PM7_COSMO_Volue_cubic_ang	333.88
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	9.797
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-5.329
PM7_Electronigativity_ev	5.329
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	3.1779589301700986
OPENEYE_Name	2-[(1-butyltriazol-4-yl)methoxy]-4-fluoro-benzaldehyde
SMILES	c1cc(cc(c1C=O)OCc2cn(nn2)CCCC)F
Canonical_SMILES	CCCCn1cc(nn1)COc1cc(F)ccc1C=O
InChI	1/C14H16FN3O2/c1-2-3-6-18-8-13(16-17-18)10-20-14-7-12(15)5-4-11(14)9-19/h4-5,7-9H,2-3,6,10H2,1H3
InChI_3D	1S/C14H16FN3O2/c1-2-3-6-18-8-13(16-17-18)10-20-14-7-12(15)5-4-11(14)9-19/h4-5,7-9H,2-3,6,10H2,1H3
AuxInfo	1/0/N:10,12,13,1,2,14,3,4,9,11,5,7,8,6,20,15,16,17,18,19/rA:36nCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4;s5;;s8;s10;s12;s13;s8;d15;s4s14s16;d9;s6s11;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-3.4505,-3.1684,0;-3.8595,-2.2501,0;-2.2746,-1.5442,0;;-2.4556,-3.2699,0;-1.8656,-2.4625,0;-3.2736,-1.4334,0;.3065,-.9518,0;-2.0488,-4.1834,0;.8012,4.5908,0;-.2823,-1.76,0;.8027,3.5908,0;.8042,2.5908,0;.8058,1.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6364,-4.9925,0;-.8712,-2.5683,0;-3.6804,-.5199,0;-3.7437,-3.5733,0;-4.3569,-2.1994,0;-1.9795,-1.1405,0;-.4756,.1543,0;-1.5515,-4.2356,0;.3012,4.59,0;1.3012,4.5916,0;.8004,5.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;
Duplicates	CHEMBL5185837
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185837.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185837.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185837.sdf