CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39402_s0 (12746)

Formula C₂₆H₂₂BrF₂NO₄

MW 530.37

InChIKey BUHNCQOJJZAOMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

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 2

XLogP3 0

XLogP 7.13

logP 7.39048

PSA 68.55

MR 126.581

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.55594

PM7_Total_Energy_ev -6010.33012

PM7_Electronic_Energy_ev -53012.75971

PM7_Dipole_Debye 1.75385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 434.72

PM7_COSMO_Volue_cubic_ang 577.88

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.9336332966523804

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

SMILES C(#N)C(c1cccc(c1)Oc2ccc(cc2)Br)OC(=O)C(c3ccc(cc3)OC(F)F)C(C)C

Canonical_SMILES N#C[C@@H](c1cccc(c1)Oc1ccc(cc1)Br)OC(=O)[C@H](c1ccc(cc1)OC(F)F)C(C)C

InChI 1/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3

InChI_3D 1S/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3/t23-,24-/m0/s1

AuxInfo 1/0/N:21,22,2,3,6,4,5,11,12,7,8,9,10,13,1,25,14,15,19,16,17,18,23,24,20,26,34,32,33,27,28,29,30,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)(28,29)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;;;d9;s10;;s4d5;s3d13;s9d10;s7d8;d6s13;s11d12;;;;s1s15;s14s20;s21s22s24;;t1;d20;s16s18;s17s26;s20s23;s26;s26;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:2.5981,-.505,0;-.8675,.4975,0;;2.739,-4.4783,0;3.6086,-2.977,0;-.8675,1.5027,0;3.6088,-4.9822,0;4.4784,-3.4809,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;.8675,1.5027,0;2.7433,-3.4783,0;.8675,.4975,0;1.5155,3.8854,0;4.4829,-4.486,0;0,2.0104,0;3.2566,4.8906,0;1.7303,-1.7358,0;-.1375,-2.9651,0;.2265,-4.3317,0;1.7328,-.0038,0;1.229,-2.6011,0;.7278,-3.4664,0;5.3468,-5.9873,0;3.4634,-1.0063,0;2.7303,-1.7373,0;0,3.0104,0;5.3482,-4.9873,0;1.2315,-.8691,0;6.3468,-5.9887,0;5.3453,-6.9873,0;4.1226,5.3906,0;-1.3001,.2469,0;0,-.5,0;2.3052,-4.7271,0;3.6086,-2.477,0;-1.3012,1.7514,0;3.6066,-5.4822,0;4.9111,-3.2302,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;1.3012,1.7514,0;.1131,-2.5325,0;-.5702,-2.7145,0;-.3882,-3.3978,0;.6592,-4.5823,0;-.2061,-4.0811,0;-.0241,-4.7644,0;1.9834,.4289,0;.7964,-2.3505,0;1.1604,-3.717,0;4.8468,-5.9866,0;

Duplicates ChEBI39402_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39402_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39402_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39402_s0.sdf

Formula	C₂₆H₂₂BrF₂NO₄
MW	530.37
InChIKey	BUHNCQOJJZAOMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
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	2
XLogP3	0
XLogP	7.13
logP	7.39048
PSA	68.55
MR	126.581
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.55594
PM7_Total_Energy_ev	-6010.33012
PM7_Electronic_Energy_ev	-53012.75971
PM7_Dipole_Debye	1.75385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	434.72
PM7_COSMO_Volue_cubic_ang	577.88
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.9336332966523804
OPENEYE_Name	[(~{R})-[3-(4-bromophenoxy)phenyl]-cyano-methyl] (2~{S})-2-[4-(difluoromethoxy)phenyl]-3-methyl-butanoate
SMILES	C(#N)C(c1cccc(c1)Oc2ccc(cc2)Br)OC(=O)C(c3ccc(cc3)OC(F)F)C(C)C
Canonical_SMILES	N#C[C@@H](c1cccc(c1)Oc1ccc(cc1)Br)OC(=O)[C@H](c1ccc(cc1)OC(F)F)C(C)C
InChI	1/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3
InChI_3D	1S/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3/t23-,24-/m0/s1
AuxInfo	1/0/N:21,22,2,3,6,4,5,11,12,7,8,9,10,13,1,25,14,15,19,16,17,18,23,24,20,26,34,32,33,27,28,29,30,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)(28,29)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;;;d9;s10;;s4d5;s3d13;s9d10;s7d8;d6s13;s11d12;;;;s1s15;s14s20;s21s22s24;;t1;d20;s16s18;s17s26;s20s23;s26;s26;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;/rC:2.5981,-.505,0;-.8675,.4975,0;;2.739,-4.4783,0;3.6086,-2.977,0;-.8675,1.5027,0;3.6088,-4.9822,0;4.4784,-3.4809,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;.8675,1.5027,0;2.7433,-3.4783,0;.8675,.4975,0;1.5155,3.8854,0;4.4829,-4.486,0;0,2.0104,0;3.2566,4.8906,0;1.7303,-1.7358,0;-.1375,-2.9651,0;.2265,-4.3317,0;1.7328,-.0038,0;1.229,-2.6011,0;.7278,-3.4664,0;5.3468,-5.9873,0;3.4634,-1.0063,0;2.7303,-1.7373,0;0,3.0104,0;5.3482,-4.9873,0;1.2315,-.8691,0;6.3468,-5.9887,0;5.3453,-6.9873,0;4.1226,5.3906,0;-1.3001,.2469,0;0,-.5,0;2.3052,-4.7271,0;3.6086,-2.477,0;-1.3012,1.7514,0;3.6066,-5.4822,0;4.9111,-3.2302,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;1.3012,1.7514,0;.1131,-2.5325,0;-.5702,-2.7145,0;-.3882,-3.3978,0;.6592,-4.5823,0;-.2061,-4.0811,0;-.0241,-4.7644,0;1.9834,.4289,0;.7964,-2.3505,0;1.1604,-3.717,0;4.8468,-5.9866,0;
Duplicates	ChEBI39402_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39402_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39402_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39402_s0.sdf