CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101537 (1626)

Formula C₂₀H₂₈F₂N₂O₄

MW 398.45

InChIKey CLQYFTAZKJQQES-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.7322

PSA 98.66

MR 100.028

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.95079

PM7_Total_Energy_ev -5320.82137

PM7_Electronic_Energy_ev -44135.74595

PM7_Dipole_Debye 6.16736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.985

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 383.51

PM7_COSMO_Volue_cubic_ang 493.96

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 9.985

PM7_Energy_Gap_ev 9.292

PM7_Global_Hardness_ev 4.646

PM7_Global_Softness_ev 0.2152389151958674

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -1.1615

PM7_Electrophilicity_ev 3.06768413689195

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-(cyclohexylmethyl)-2-hydroxy-ethyl]-2-[[(2~{S})-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]propanamide

SMILES c1c(cc(cc1F)F)C(C(=O)NC(C(=O)NC(CC2CCCCC2)CO)C)O

Canonical_SMILES OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](c1cc(F)cc(c1)F)O)C)CC1CCCCC1

InChI 1/C20H28F2N2O4/c1-12(19(27)24-17(11-25)7-13-5-3-2-4-6-13)23-20(28)18(26)14-8-15(21)10-16(22)9-14/h8-10,12-13,17-18,25-26H,2-7,11H2,1H3,(H,23,28)(H,24,27)/f/h23-24H

InChI_3D 1S/C20H28F2N2O4/c1-12(19(27)24-17(11-25)7-13-5-3-2-4-6-13)23-20(28)18(26)14-8-15(21)10-16(22)9-14/h8-10,12-13,17-18,25-26H,2-7,11H2,1H3,(H,23,28)(H,24,27)/t12-,17-,18-/m0/s1

AuxInfo 1/1/N:15,9,10,11,12,13,16,1,2,3,17,19,14,4,5,6,20,18,8,7,27,28,21,22,25,26,24,23/E:(3,4)(5,6)(8,9)(15,16)(21,22)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s9;s9;s10;s11;s12s13;;s14;;s4s7;s8s15;s16s17;s7s19;s8s20;d7;d8;s17;s18;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s25;s26;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-10.6919,.1933,0;-10.0509,.9609,0;-10.3531,-.7476,0;-9.0611,.7858,0;-9.3633,-.9227,0;-8.7122,-.1568,0;-3.8289,-1.3728,0;-7.198,.7204,0;-5.4674,1.7229,0;-1.7328,-.0038,0;-4.3301,-.5075,0;-6.3327,1.2216,0;-3.4648,-.0063,0;-5.8314,.3563,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-4.6021,2.2241,0;-1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-11.1253,-.0561,0;-11.0135,.5762,0;-10.4843,1.2103,0;-9.8801,1.4308,0;-10.3538,-1.2476,0;-10.8457,-.8332,0;-9.0618,1.2858,0;-8.569,.8743,0;-8.9314,-1.1746,0;-9.5354,-1.3921,0;-8.3918,-.5407,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-6.9473,.2877,0;-7.4486,1.153,0;-5.718,2.1555,0;-5.2167,1.2902,0;-1.9834,.4289,0;-4.7628,-.7582,0;-6.5833,1.6543,0;-3.4656,.4937,0;-6.0808,-.0771,0;-4.6028,2.7241,0;-1.4809,-1.3024,0;

Duplicates CHEMBL101537

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101537.sdf

Formula	C₂₀H₂₈F₂N₂O₄
MW	398.45
InChIKey	CLQYFTAZKJQQES-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.7322
PSA	98.66
MR	100.028
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.95079
PM7_Total_Energy_ev	-5320.82137
PM7_Electronic_Energy_ev	-44135.74595
PM7_Dipole_Debye	6.16736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.985
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	383.51
PM7_COSMO_Volue_cubic_ang	493.96
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	9.985
PM7_Energy_Gap_ev	9.292
PM7_Global_Hardness_ev	4.646
PM7_Global_Softness_ev	0.2152389151958674
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-1.1615
PM7_Electrophilicity_ev	3.06768413689195
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-(cyclohexylmethyl)-2-hydroxy-ethyl]-2-[[(2~{S})-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]propanamide
SMILES	c1c(cc(cc1F)F)C(C(=O)NC(C(=O)NC(CC2CCCCC2)CO)C)O
Canonical_SMILES	OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](c1cc(F)cc(c1)F)O)C)CC1CCCCC1
InChI	1/C20H28F2N2O4/c1-12(19(27)24-17(11-25)7-13-5-3-2-4-6-13)23-20(28)18(26)14-8-15(21)10-16(22)9-14/h8-10,12-13,17-18,25-26H,2-7,11H2,1H3,(H,23,28)(H,24,27)/f/h23-24H
InChI_3D	1S/C20H28F2N2O4/c1-12(19(27)24-17(11-25)7-13-5-3-2-4-6-13)23-20(28)18(26)14-8-15(21)10-16(22)9-14/h8-10,12-13,17-18,25-26H,2-7,11H2,1H3,(H,23,28)(H,24,27)/t12-,17-,18-/m0/s1
AuxInfo	1/1/N:15,9,10,11,12,13,16,1,2,3,17,19,14,4,5,6,20,18,8,7,27,28,21,22,25,26,24,23/E:(3,4)(5,6)(8,9)(15,16)(21,22)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s9;s9;s10;s11;s12s13;;s14;;s4s7;s8s15;s16s17;s7s19;s8s20;d7;d8;s17;s18;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s25;s26;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-10.6919,.1933,0;-10.0509,.9609,0;-10.3531,-.7476,0;-9.0611,.7858,0;-9.3633,-.9227,0;-8.7122,-.1568,0;-3.8289,-1.3728,0;-7.198,.7204,0;-5.4674,1.7229,0;-1.7328,-.0038,0;-4.3301,-.5075,0;-6.3327,1.2216,0;-3.4648,-.0063,0;-5.8314,.3563,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-4.6021,2.2241,0;-1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-11.1253,-.0561,0;-11.0135,.5762,0;-10.4843,1.2103,0;-9.8801,1.4308,0;-10.3538,-1.2476,0;-10.8457,-.8332,0;-9.0618,1.2858,0;-8.569,.8743,0;-8.9314,-1.1746,0;-9.5354,-1.3921,0;-8.3918,-.5407,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-6.9473,.2877,0;-7.4486,1.153,0;-5.718,2.1555,0;-5.2167,1.2902,0;-1.9834,.4289,0;-4.7628,-.7582,0;-6.5833,1.6543,0;-3.4656,.4937,0;-6.0808,-.0771,0;-4.6028,2.7241,0;-1.4809,-1.3024,0;
Duplicates	CHEMBL101537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101537.sdf