CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34763_s0 (11235)

Formula C₂₆H₂₃F₂NO₄

MW 451.47

InChIKey GBIHOLCMZGAKNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 6.62798

PSA 68.55

MR 118.881

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.85237

PM7_Total_Energy_ev -5801.3711

PM7_Electronic_Energy_ev -47917.82523

PM7_Dipole_Debye 3.90891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 441.62

PM7_COSMO_Volue_cubic_ang 547.26

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 2.918935166093929

OPENEYE_Name [(~{S})-cyano-(3-phenoxyphenyl)methyl] (2~{S})-2-[4-(difluoromethoxy)phenyl]-3-methyl-butanoate

SMILES C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C(c3ccc(cc3)OC(F)F)C(C)C

Canonical_SMILES N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)OC(F)F)C(C)C

InChI 1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3

InChI_3D 1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23-,24+/m1/s1

AuxInfo 1/0/N:21,22,2,3,4,5,6,9,10,11,7,8,12,13,14,1,25,15,16,17,18,19,23,24,20,26,32,33,27,28,29,30,31/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s3;d4;s5;d7;s8;;s7d8;s6d14;d9s10;s12d13;d11s14;;;;s1s16;s15s20;s21s22s24;;t1;d20;s17s19;s18s26;s20s23;s26;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:-1.7454,7.7681,0;;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-2.6071,5.2656,0;-5.116,9.8768,0;-3.381,9.8793,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-5.1174,10.882,0;-3.3824,10.8845,0;-.872,5.2655,0;-4.2477,9.3805,0;-1.7425,5.7681,0;0,2.0104,0;-4.2506,11.3909,0;-.866,4.2604,0;-3.2452,7.632,0;-5.2437,6.6291,0;-6.2452,7.6276,0;-1.7439,6.7681,0;-4.2452,7.6305,0;-5.2452,7.6291,0;-5.1188,12.8897,0;-1.7468,8.7681,0;-2.7464,8.4987,0;0,3.7604,0;-4.2521,12.3909,0;-2.7439,6.7667,0;-4.6201,13.7564,0;-5.9856,13.3884,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-3.0401,5.5156,0;-5.5482,9.6255,0;-2.9479,9.6293,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-5.5515,11.1301,0;-2.949,11.1338,0;-.4397,5.5168,0;-4.7437,6.6298,0;-5.7437,6.6283,0;-5.243,6.1291,0;-6.2445,7.1276,0;-6.2459,8.1276,0;-6.7452,7.6269,0;-1.2439,6.7689,0;-4.2445,7.1305,0;-5.2459,8.1291,0;-5.3682,12.4563,0;

Duplicates ChEBI34763_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34763_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34763_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34763_s0.sdf

Formula	C₂₆H₂₃F₂NO₄
MW	451.47
InChIKey	GBIHOLCMZGAKNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	6.62798
PSA	68.55
MR	118.881
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.85237
PM7_Total_Energy_ev	-5801.3711
PM7_Electronic_Energy_ev	-47917.82523
PM7_Dipole_Debye	3.90891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	441.62
PM7_COSMO_Volue_cubic_ang	547.26
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	2.918935166093929
OPENEYE_Name	[(~{S})-cyano-(3-phenoxyphenyl)methyl] (2~{S})-2-[4-(difluoromethoxy)phenyl]-3-methyl-butanoate
SMILES	C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C(c3ccc(cc3)OC(F)F)C(C)C
Canonical_SMILES	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)OC(F)F)C(C)C
InChI	1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3
InChI_3D	1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23-,24+/m1/s1
AuxInfo	1/0/N:21,22,2,3,4,5,6,9,10,11,7,8,12,13,14,1,25,15,16,17,18,19,23,24,20,26,32,33,27,28,29,30,31/E:(1,2)(4,5)(8,9)(11,12)(13,14)(27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s3;d4;s5;d7;s8;;s7d8;s6d14;d9s10;s12d13;d11s14;;;;s1s16;s15s20;s21s22s24;;t1;d20;s17s19;s18s26;s20s23;s26;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:-1.7454,7.7681,0;;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-2.6071,5.2656,0;-5.116,9.8768,0;-3.381,9.8793,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-5.1174,10.882,0;-3.3824,10.8845,0;-.872,5.2655,0;-4.2477,9.3805,0;-1.7425,5.7681,0;0,2.0104,0;-4.2506,11.3909,0;-.866,4.2604,0;-3.2452,7.632,0;-5.2437,6.6291,0;-6.2452,7.6276,0;-1.7439,6.7681,0;-4.2452,7.6305,0;-5.2452,7.6291,0;-5.1188,12.8897,0;-1.7468,8.7681,0;-2.7464,8.4987,0;0,3.7604,0;-4.2521,12.3909,0;-2.7439,6.7667,0;-4.6201,13.7564,0;-5.9856,13.3884,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-3.0401,5.5156,0;-5.5482,9.6255,0;-2.9479,9.6293,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-5.5515,11.1301,0;-2.949,11.1338,0;-.4397,5.5168,0;-4.7437,6.6298,0;-5.7437,6.6283,0;-5.243,6.1291,0;-6.2445,7.1276,0;-6.2459,8.1276,0;-6.7452,7.6269,0;-1.2439,6.7689,0;-4.2445,7.1305,0;-5.2459,8.1291,0;-5.3682,12.4563,0;
Duplicates	ChEBI34763_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34763_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34763_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34763_s0.sdf