CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI499361_p0 (108759)

Formula C₂₃H₂₁F₇N₄O₃

MW 534.44

InChIKey ATALOFNDEOCMKK-PINXXQJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.85

logP 4.89

PSA 83.24

MR 118.819

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.69507

PM7_Total_Energy_ev -7998.41611

PM7_Electronic_Energy_ev -66183.91559

PM7_Dipole_Debye 3.60702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 445.35

PM7_COSMO_Volue_cubic_ang 569.85

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -5.4385

PM7_Electronigativity_ev 5.4385

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 3.577752782145881

OPENEYE_Name 3-[[(2~{R},3~{S},4~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

SMILES c1cc(ccc1C2C(OCCN2Cc3n[nH]c(=O)[nH]3)OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)F

Canonical_SMILES Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1n[nH]c(=O)[nH]1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/f/h31,33H

InChI_3D 1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,15,16,5,6,7,20,21,8,9,10,11,12,13,17,18,14,22,23,31,32,33,34,35,36,37,25,24,26,27,28,29,30/E:(2,3)(4,5)(8,9)(15,16)(22,23)(25,26,27,28,29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;;s15;s8;s17;;s13;s9s19;s10;s11;d13;s13s14;s14s24;s15s17s20;d14;s16s18;s18s21;s12;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s25;s26;/rC:3.7989,1.2426,0;4.0985,-.4663,0;4.789,1.4162,0;5.0886,-.2927,0;4.0167,4.6952,0;2.3895,5.2975,0;3.7245,6.4055,0;3.4587,.3022,0;3.0314,4.524,0;4.3665,5.632,0;2.7327,6.2422,0;5.4389,.6494,0;.8675,-2.4975,0;1.3681,-4.0357,0;;0,1.0052,0;1.735,0,0;1.735,1.0052,0;1.4881,3.2276,0;.8675,-1.4975,0;2.4264,2.8819,0;5.3525,5.7989,0;2.0941,7.0117,0;.0565,-3.0852,0;1.6784,-3.0852,0;.3677,-4.0404,0;.8675,-.4975,0;1.9572,-4.8438,0;.8675,1.5129,0;2.0807,1.9435,0;6.4239,.8221,0;5.1856,6.7849,0;5.5194,4.813,0;6.3384,5.9659,0;1.3246,6.373,0;2.8636,7.6503,0;1.4554,7.7812,0;3.4773,1.6255,0;3.9264,-.9358,0;4.9591,1.8864,0;5.4085,-.677,0;4.336,4.3104,0;1.8968,5.2118,0;3.8994,6.8739,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;2.2272,.9174,0;1.6609,3.6968,0;1.3152,2.7584,0;1.0189,3.4005,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8956,2.709,0;2.154,-2.9307,0;.0749,-4.4457,0;

Duplicates ChEBI499361_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000499250-0000499499/ChEBI499361_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000499250-0000499499/ChEBI499361_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000499250-0000499499/ChEBI499361_p0.sdf

Formula	C₂₃H₂₁F₇N₄O₃
MW	534.44
InChIKey	ATALOFNDEOCMKK-PINXXQJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.85
logP	4.89
PSA	83.24
MR	118.819
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.69507
PM7_Total_Energy_ev	-7998.41611
PM7_Electronic_Energy_ev	-66183.91559
PM7_Dipole_Debye	3.60702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	445.35
PM7_COSMO_Volue_cubic_ang	569.85
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-5.4385
PM7_Electronigativity_ev	5.4385
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	3.577752782145881
OPENEYE_Name	3-[[(2~{R},3~{S},4~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILES	c1cc(ccc1C2C(OCCN2Cc3n[nH]c(=O)[nH]3)OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)F
Canonical_SMILES	Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1n[nH]c(=O)[nH]1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/f/h31,33H
InChI_3D	1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,15,16,5,6,7,20,21,8,9,10,11,12,13,17,18,14,22,23,31,32,33,34,35,36,37,25,24,26,27,28,29,30/E:(2,3)(4,5)(8,9)(15,16)(22,23)(25,26,27,28,29,30)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;;s15;s8;s17;;s13;s9s19;s10;s11;d13;s13s14;s14s24;s15s17s20;d14;s16s18;s18s21;s12;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s25;s26;/rC:3.7989,1.2426,0;4.0985,-.4663,0;4.789,1.4162,0;5.0886,-.2927,0;4.0167,4.6952,0;2.3895,5.2975,0;3.7245,6.4055,0;3.4587,.3022,0;3.0314,4.524,0;4.3665,5.632,0;2.7327,6.2422,0;5.4389,.6494,0;.8675,-2.4975,0;1.3681,-4.0357,0;;0,1.0052,0;1.735,0,0;1.735,1.0052,0;1.4881,3.2276,0;.8675,-1.4975,0;2.4264,2.8819,0;5.3525,5.7989,0;2.0941,7.0117,0;.0565,-3.0852,0;1.6784,-3.0852,0;.3677,-4.0404,0;.8675,-.4975,0;1.9572,-4.8438,0;.8675,1.5129,0;2.0807,1.9435,0;6.4239,.8221,0;5.1856,6.7849,0;5.5194,4.813,0;6.3384,5.9659,0;1.3246,6.373,0;2.8636,7.6503,0;1.4554,7.7812,0;3.4773,1.6255,0;3.9264,-.9358,0;4.9591,1.8864,0;5.4085,-.677,0;4.336,4.3104,0;1.8968,5.2118,0;3.8994,6.8739,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;2.2272,.9174,0;1.6609,3.6968,0;1.3152,2.7584,0;1.0189,3.4005,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8956,2.709,0;2.154,-2.9307,0;.0749,-4.4457,0;
Duplicates	ChEBI499361_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000499250-0000499499/ChEBI499361_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000499250-0000499499/ChEBI499361_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000499250-0000499499/ChEBI499361_p0.sdf