CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194299 (107568)

Formula C₁₄H₁₄FN₅O

MW 287.3

InChIKey AQKZVVFVHVGQPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.94808

PSA 80.1

MR 78.3684

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.18779

PM7_Total_Energy_ev -3598.14305

PM7_Electronic_Energy_ev -23803.48678

PM7_Dipole_Debye 9.72103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 299.59

PM7_COSMO_Volue_cubic_ang 328.84

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 2.9760580611715914

OPENEYE_Name 5-amino-1-(3-fluoro-4-morpholino-phenyl)imidazole-4-carbonitrile

SMILES C(#N)c1c(n(cn1)c2ccc(c(c2)F)N3CCOCC3)N

Canonical_SMILES N#Cc1ncn(c1N)c1ccc(c(c1)F)N1CCOCC1

InChI 1/C14H14FN5O/c15-11-7-10(20-9-18-12(8-16)14(20)17)1-2-13(11)19-3-5-21-6-4-19/h1-2,7,9H,3-6,17H2

InChI_3D 1S/C14H14FN5O/c15-11-7-10(20-9-18-12(8-16)14(20)17)1-2-13(11)19-3-5-21-6-4-19/h1-2,7,9H,3-6,17H2

AuxInfo 1/0/N:2,3,11,12,13,14,4,1,5,7,9,6,8,10,21,15,19,16,18,17,20/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHH/rB:;d2;;;s1;s2d4;s3;s4d8;d6;;;s11;s12;t1;d5s6;s5s7s10;s8s11s12;s10;s13s14;s9;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;/rC:-.2493,-6.847,0;-.0046,-2.9976,0;-.0045,-1.9975,0;1.7306,-3.0026,0;1.663,-5.0981,0;.3443,-6.0422,0;.8586,-3.5026,0;.8675,-1.4975,0;1.7395,-1.9975,0;.0435,-5.0885,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.843,-7.6517,0;1.3457,-6.0482,0;.8542,-4.5026,0;.8675,-.4975,0;-.9059,-4.7742,0;.8675,1.5129,0;2.607,-1.5001,0;-.4383,-3.2463,0;-.4371,-1.7469,0;2.1621,-3.2552,0;2.1397,-4.9471,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.2793,-5.1067,0;-1.0071,-4.2846,0;

Duplicates ChEBI194299

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194299.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194299.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194299.sdf

Formula	C₁₄H₁₄FN₅O
MW	287.3
InChIKey	AQKZVVFVHVGQPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.94808
PSA	80.1
MR	78.3684
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.18779
PM7_Total_Energy_ev	-3598.14305
PM7_Electronic_Energy_ev	-23803.48678
PM7_Dipole_Debye	9.72103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	299.59
PM7_COSMO_Volue_cubic_ang	328.84
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	2.9760580611715914
OPENEYE_Name	5-amino-1-(3-fluoro-4-morpholino-phenyl)imidazole-4-carbonitrile
SMILES	C(#N)c1c(n(cn1)c2ccc(c(c2)F)N3CCOCC3)N
Canonical_SMILES	N#Cc1ncn(c1N)c1ccc(c(c1)F)N1CCOCC1
InChI	1/C14H14FN5O/c15-11-7-10(20-9-18-12(8-16)14(20)17)1-2-13(11)19-3-5-21-6-4-19/h1-2,7,9H,3-6,17H2
InChI_3D	1S/C14H14FN5O/c15-11-7-10(20-9-18-12(8-16)14(20)17)1-2-13(11)19-3-5-21-6-4-19/h1-2,7,9H,3-6,17H2
AuxInfo	1/0/N:2,3,11,12,13,14,4,1,5,7,9,6,8,10,21,15,19,16,18,17,20/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHH/rB:;d2;;;s1;s2d4;s3;s4d8;d6;;;s11;s12;t1;d5s6;s5s7s10;s8s11s12;s10;s13s14;s9;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;/rC:-.2493,-6.847,0;-.0046,-2.9976,0;-.0045,-1.9975,0;1.7306,-3.0026,0;1.663,-5.0981,0;.3443,-6.0422,0;.8586,-3.5026,0;.8675,-1.4975,0;1.7395,-1.9975,0;.0435,-5.0885,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.843,-7.6517,0;1.3457,-6.0482,0;.8542,-4.5026,0;.8675,-.4975,0;-.9059,-4.7742,0;.8675,1.5129,0;2.607,-1.5001,0;-.4383,-3.2463,0;-.4371,-1.7469,0;2.1621,-3.2552,0;2.1397,-4.9471,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.2793,-5.1067,0;-1.0071,-4.2846,0;
Duplicates	ChEBI194299
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194299.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194299.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194299.sdf