CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103877 (3994)

Formula C₂₀H₂₀F₂N₂O₃

MW 374.39

InChIKey VFNGBJWKHOVSFR-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.5683

PSA 78.43

MR 94.6702

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.339

PM7_Total_Energy_ev -4916.84728

PM7_Electronic_Energy_ev -35877.69258

PM7_Dipole_Debye 4.27415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 387.13

PM7_COSMO_Volue_cubic_ang 440.77

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 2.841500409433344

OPENEYE_Name (2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-[(1~{R},2~{S})-2-hydroxyindan-1-yl]propanamide

SMILES c1ccc2c(c1)CC(C2NC(=O)C(C)NC(=O)Cc3cc(cc(c3)F)F)O

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2)C)Cc1cc(F)cc(c1)F

InChI 1/C20H20F2N2O3/c1-11(23-18(26)8-12-6-14(21)10-15(22)7-12)20(27)24-19-16-5-3-2-4-13(16)9-17(19)25/h2-7,10-11,17,19,25H,8-9H2,1H3,(H,23,26)(H,24,27)/f/h23-24H

InChI_3D 1S/C20H20F2N2O3/c1-11(23-18(26)8-12-6-14(21)10-15(22)7-12)20(27)24-19-16-5-3-2-4-13(16)9-17(19)25/h2-7,10-11,17,19,25H,8-9H2,1H3,(H,23,26)(H,24,27)/t11-,17-,19+/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,19,15,7,20,10,8,11,12,9,17,13,16,14,26,27,22,21,25,23,24/E:(6,7)(14,15)(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s6;s5d7;d6s7;;;s8;s9;s15s16;;s10s13;s14s18;s14s16;s13s20;d13;d14;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.4256,-6.7839,0;3.927,-7.6538,0;2.4231,-8.5191,0;1.736,0,0;1.736,-1.0071,0;3.4257,-6.7825,0;1.9218,-7.6478,0;3.4282,-8.5265,0;4.4257,-5.0505,0;3.5598,-2.8184,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.2918,-3.8185,0;3.9257,-5.9165,0;4.4258,-3.3185,0;3.5598,-1.8184,0;3.9257,-4.1845,0;5.4257,-5.0505,0;2.6937,-3.3184,0;4.5862,.6675,0;.9218,-7.6449,0;3.9269,-9.3933,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.1763,-6.3506,0;4.427,-7.6531,0;2.1712,-8.951,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.0418,-4.2515,0;5.5418,-3.3855,0;5.7248,-4.0685,0;3.4927,-5.6665,0;4.3587,-6.1665,0;4.6758,-2.8855,0;3.9928,-1.5684,0;3.4257,-4.1845,0;5.0617,.513,0;

Duplicates CHEMBL103877;CHEMBL105964

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103877.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103877.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103877.sdf

Formula	C₂₀H₂₀F₂N₂O₃
MW	374.39
InChIKey	VFNGBJWKHOVSFR-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.5683
PSA	78.43
MR	94.6702
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.339
PM7_Total_Energy_ev	-4916.84728
PM7_Electronic_Energy_ev	-35877.69258
PM7_Dipole_Debye	4.27415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	387.13
PM7_COSMO_Volue_cubic_ang	440.77
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	2.841500409433344
OPENEYE_Name	(2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-[(1~{R},2~{S})-2-hydroxyindan-1-yl]propanamide
SMILES	c1ccc2c(c1)CC(C2NC(=O)C(C)NC(=O)Cc3cc(cc(c3)F)F)O
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2)C)Cc1cc(F)cc(c1)F
InChI	1/C20H20F2N2O3/c1-11(23-18(26)8-12-6-14(21)10-15(22)7-12)20(27)24-19-16-5-3-2-4-13(16)9-17(19)25/h2-7,10-11,17,19,25H,8-9H2,1H3,(H,23,26)(H,24,27)/f/h23-24H
InChI_3D	1S/C20H20F2N2O3/c1-11(23-18(26)8-12-6-14(21)10-15(22)7-12)20(27)24-19-16-5-3-2-4-13(16)9-17(19)25/h2-7,10-11,17,19,25H,8-9H2,1H3,(H,23,26)(H,24,27)/t11-,17-,19+/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,19,15,7,20,10,8,11,12,9,17,13,16,14,26,27,22,21,25,23,24/E:(6,7)(14,15)(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s6;s5d7;d6s7;;;s8;s9;s15s16;;s10s13;s14s18;s14s16;s13s20;d13;d14;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.4256,-6.7839,0;3.927,-7.6538,0;2.4231,-8.5191,0;1.736,0,0;1.736,-1.0071,0;3.4257,-6.7825,0;1.9218,-7.6478,0;3.4282,-8.5265,0;4.4257,-5.0505,0;3.5598,-2.8184,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.2918,-3.8185,0;3.9257,-5.9165,0;4.4258,-3.3185,0;3.5598,-1.8184,0;3.9257,-4.1845,0;5.4257,-5.0505,0;2.6937,-3.3184,0;4.5862,.6675,0;.9218,-7.6449,0;3.9269,-9.3933,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.1763,-6.3506,0;4.427,-7.6531,0;2.1712,-8.951,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.0418,-4.2515,0;5.5418,-3.3855,0;5.7248,-4.0685,0;3.4927,-5.6665,0;4.3587,-6.1665,0;4.6758,-2.8855,0;3.9928,-1.5684,0;3.4257,-4.1845,0;5.0617,.513,0;
Duplicates	CHEMBL103877;CHEMBL105964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103877.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103877.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103877.sdf