CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189507 (103714)

Formula C₂₁H₂₈FN₃O₂

MW 373.47

InChIKey OYSGCJWUJHZLBD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.7792

PSA 66.95

MR 106.097

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.87602

PM7_Total_Energy_ev -4569.86316

PM7_Electronic_Energy_ev -37635.22837

PM7_Dipole_Debye 9.47151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 401.07

PM7_COSMO_Volue_cubic_ang 471.69

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 2.772750193473494

OPENEYE_Name (~{N}~{E})-~{N}-[1-(5-fluoropentyl)-2-hydroxy-indol-3-yl]imino-2,2,3,3-tetramethyl-cyclopropanecarboxamide

SMILES c1ccc2c(c1)c(c(n2CCCCCF)O)N=NC(=O)C3C(C3(C)C)(C)C

Canonical_SMILES FCCCCCn1c2ccccc2c(c1O)/N=N/C(=O)C1C(C1(C)C)(C)C

InChI 1/C21H28FN3O2/c1-20(2)17(21(20,3)4)18(26)24-23-16-14-10-6-7-11-15(14)25(19(16)27)13-9-5-8-12-22/h6-7,10-11,17,27H,5,8-9,12-13H2,1-4H3

InChI_3D 1S/C21H28FN3O2/c1-20(2)17(21(20,3)4)18(26)24-23-16-14-10-6-7-11-15(14)25(19(16)27)13-9-5-8-12-22/h6-7,10-11,17,27H,5,8-9,12-13H2,1-4H3/b24-23+

AuxInfo 1/0/N:13,14,15,16,17,1,2,19,18,3,4,21,20,5,7,6,10,9,8,11,12,27,22,23,24,25,26/E:(1,2,3,4)(20,21)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s9;s10;s10s11;s11;s11;s12;s12;;s17;s17;s18;s19;s6;s9w22;s7s8s20;d9;s8;s21;s1;s2;s3;s4;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;2.6426,-2.9578,0;1.9734,-3.7009,0;1.1256,-3.1706,0;1.0891,-4.1718,0;.1477,-2.9616,0;1.7824,-1.5485,0;1.3981,-5.1229,0;-.644,-4.414,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;3.0028,-1.2636,0;2.3336,-2.0067,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.2858,.5024,0;4.5478,7.0233,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.2814,-4.0948,0;.2522,-2.4726,0;.0432,-3.4505,0;-.3413,-2.8571,0;2.2458,-1.7362,0;1.3189,-1.3609,0;1.9701,-1.0851,0;1.8736,-4.9684,0;.9225,-5.2774,0;1.5526,-5.5984,0;-.5748,-4.9092,0;-.7132,-3.9188,0;-1.1392,-4.4832,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7144,5.9177,0;3.7633,6.2267,0;4.5358,.9354,0;

Duplicates ChEBI189507

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189507.sdf

Formula	C₂₁H₂₈FN₃O₂
MW	373.47
InChIKey	OYSGCJWUJHZLBD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.7792
PSA	66.95
MR	106.097
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.87602
PM7_Total_Energy_ev	-4569.86316
PM7_Electronic_Energy_ev	-37635.22837
PM7_Dipole_Debye	9.47151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	401.07
PM7_COSMO_Volue_cubic_ang	471.69
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	2.772750193473494
OPENEYE_Name	(~{N}~{E})-~{N}-[1-(5-fluoropentyl)-2-hydroxy-indol-3-yl]imino-2,2,3,3-tetramethyl-cyclopropanecarboxamide
SMILES	c1ccc2c(c1)c(c(n2CCCCCF)O)N=NC(=O)C3C(C3(C)C)(C)C
Canonical_SMILES	FCCCCCn1c2ccccc2c(c1O)/N=N/C(=O)C1C(C1(C)C)(C)C
InChI	1/C21H28FN3O2/c1-20(2)17(21(20,3)4)18(26)24-23-16-14-10-6-7-11-15(14)25(19(16)27)13-9-5-8-12-22/h6-7,10-11,17,27H,5,8-9,12-13H2,1-4H3
InChI_3D	1S/C21H28FN3O2/c1-20(2)17(21(20,3)4)18(26)24-23-16-14-10-6-7-11-15(14)25(19(16)27)13-9-5-8-12-22/h6-7,10-11,17,27H,5,8-9,12-13H2,1-4H3/b24-23+
AuxInfo	1/0/N:13,14,15,16,17,1,2,19,18,3,4,21,20,5,7,6,10,9,8,11,12,27,22,23,24,25,26/E:(1,2,3,4)(20,21)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s9;s10;s10s11;s11;s11;s12;s12;;s17;s17;s18;s19;s6;s9w22;s7s8s20;d9;s8;s21;s1;s2;s3;s4;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;2.6426,-2.9578,0;1.9734,-3.7009,0;1.1256,-3.1706,0;1.0891,-4.1718,0;.1477,-2.9616,0;1.7824,-1.5485,0;1.3981,-5.1229,0;-.644,-4.414,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;3.0028,-1.2636,0;2.3336,-2.0067,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.2858,.5024,0;4.5478,7.0233,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.2814,-4.0948,0;.2522,-2.4726,0;.0432,-3.4505,0;-.3413,-2.8571,0;2.2458,-1.7362,0;1.3189,-1.3609,0;1.9701,-1.0851,0;1.8736,-4.9684,0;.9225,-5.2774,0;1.5526,-5.5984,0;-.5748,-4.9092,0;-.7132,-3.9188,0;-1.1392,-4.4832,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7144,5.9177,0;3.7633,6.2267,0;4.5358,.9354,0;
Duplicates	ChEBI189507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189507.sdf