CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194619 (2537246)

Formula C₃₀H₃₃F₂N₅O₃

MW 549.62

InChIKey VPTBPTRJTATCBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 8

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 6.5449

PSA 98.15

MR 142.521

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.43191

PM7_Total_Energy_ev -6873.12741

PM7_Electronic_Energy_ev -66210.53052

PM7_Dipole_Debye 5.0204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 541.65

PM7_COSMO_Volue_cubic_ang 652.99

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 3.3725209713024284

OPENEYE_Name ~{N}-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-~{N}-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3,3-difluoro-cyclobutanecarboxamide

SMILES c1cc(cc(c1)N(C(=O)C2CC(C2)(F)F)CC34CCC(CC3)(CC4)c5nc(no5)C6CC6)c7nc(no7)C8CC8

Canonical_SMILES O=C(N(c1cccc(c1)c1onc(n1)C1CC1)C[C@]12CC[C@](CC1)(CC2)c1onc(n1)C1CC1)C1CC(C1)(F)F

InChI 1/C30H33F2N5O3/c31-30(32)15-21(16-30)26(38)37(22-3-1-2-20(14-22)25-33-23(35-39-25)18-4-5-18)17-28-8-11-29(12-9-28,13-10-28)27-34-24(36-40-27)19-6-7-19/h1-3,14,18-19,21H,4-13,15-17H2

InChI_3D 1S/C30H33F2N5O3/c31-30(32)15-21(16-30)26(38)37(22-3-1-2-20(14-22)25-33-23(35-39-25)18-4-5-18)17-28-8-11-29(12-9-28,13-10-28)27-34-24(36-40-27)19-6-7-19/h1-3,14,18-19,21H,4-13,15-17H2/t28-,29+

AuxInfo 1/0/N:1,2,3,12,13,14,15,19,20,21,16,17,18,4,22,23,30,24,25,5,26,6,8,9,7,11,10,28,27,29,39,40,31,32,33,34,35,36,37,38/E:(4,5)(6,7)(8,9,10)(11,12,13)(15,16)(31,32)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;;s12;;s14;;;;s16;s17;s18;;;s8s12s13;s9s14s15;s11s22s23;s10s16s17s18;s19s20s21;s22s23;s28;d7s8;s9d10;d8;d9;s6s11s30;d11;s7s33;s10s34;s29;s29;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s30;s30;/rC:-3.4188,2.551,0;-2.4689,2.2382,0;-4.1665,1.8792,0;-3.0069,.5886,0;-2.2592,1.2604,0;-3.9643,.8945,0;-1.308,.9518,0;;-3.6795,-7.063,0;-3.5069,-5.4546,0;-5.6589,.5362,0;-.1095,-1.5301,0;.8604,-1.7735,0;-5.0603,-7.7312,0;-4.7876,-8.6933,0;-3.1143,-3.6758,0;-5.0422,-4.0473,0;-2.6727,-3.5462,0;-3.377,-2.2971,0;-5.3325,-2.6745,0;-2.9629,-2.1735,0;-7.1466,-.8005,0;-7.0711,.6117,0;.5868,-.8097,0;-4.0886,-7.9755,0;-6.4028,-.1322,0;-3.7138,-4.4762,0;-4.2944,-1.7305,0;-7.815,-.0567,0;-4.5013,-.7522,0;-1.0015,0,0;-4.179,-6.1949,0;.3118,.9518,0;-2.699,-6.8585,0;-4.7082,.2262,0;-5.8658,1.5146,0;-.5007,1.5426,0;-2.5922,-5.8596,0;-8.5588,-.725,0;-8.4833,.6872,0;-3.5215,3.0403,0;-2.097,2.5724,0;-4.6414,2.0356,0;-2.902,.0997,0;-.3134,-1.9866,0;-.5238,-1.2501,0;1.3578,-1.7224,0;.8246,-2.2722,0;-5.5577,-7.7821,0;-5.0243,-7.2325,0;-4.4952,-9.0989,0;-5.2377,-8.9109,0;-2.6608,-3.4651,0;-2.7993,-4.0641,0;-5.1114,-4.5425,0;-5.5419,-4.0647,0;-2.2087,-3.3598,0;-2.409,-3.971,0;-3.2264,-1.8203,0;-2.8779,-2.3265,0;-5.796,-2.8623,0;-5.5987,-2.2513,0;-2.8909,-1.6787,0;-2.4632,-2.1575,0;-6.8124,-1.1724,0;-7.5185,-1.1347,0;-7.4053,.9836,0;-6.6992,.9459,0;1.0366,-.5914,0;-3.6751,-8.2564,0;-6.0686,-.5041,0;-4.9905,-.8556,0;-4.0121,-.6487,0;

Duplicates CHEMBL5194619

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194619.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194619.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194619.sdf

Formula	C₃₀H₃₃F₂N₅O₃
MW	549.62
InChIKey	VPTBPTRJTATCBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	8
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	6.5449
PSA	98.15
MR	142.521
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.43191
PM7_Total_Energy_ev	-6873.12741
PM7_Electronic_Energy_ev	-66210.53052
PM7_Dipole_Debye	5.0204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	541.65
PM7_COSMO_Volue_cubic_ang	652.99
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	3.3725209713024284
OPENEYE_Name	~{N}-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-~{N}-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3,3-difluoro-cyclobutanecarboxamide
SMILES	c1cc(cc(c1)N(C(=O)C2CC(C2)(F)F)CC34CCC(CC3)(CC4)c5nc(no5)C6CC6)c7nc(no7)C8CC8
Canonical_SMILES	O=C(N(c1cccc(c1)c1onc(n1)C1CC1)C[C@]12CC[C@](CC1)(CC2)c1onc(n1)C1CC1)C1CC(C1)(F)F
InChI	1/C30H33F2N5O3/c31-30(32)15-21(16-30)26(38)37(22-3-1-2-20(14-22)25-33-23(35-39-25)18-4-5-18)17-28-8-11-29(12-9-28,13-10-28)27-34-24(36-40-27)19-6-7-19/h1-3,14,18-19,21H,4-13,15-17H2
InChI_3D	1S/C30H33F2N5O3/c31-30(32)15-21(16-30)26(38)37(22-3-1-2-20(14-22)25-33-23(35-39-25)18-4-5-18)17-28-8-11-29(12-9-28,13-10-28)27-34-24(36-40-27)19-6-7-19/h1-3,14,18-19,21H,4-13,15-17H2/t28-,29+
AuxInfo	1/0/N:1,2,3,12,13,14,15,19,20,21,16,17,18,4,22,23,30,24,25,5,26,6,8,9,7,11,10,28,27,29,39,40,31,32,33,34,35,36,37,38/E:(4,5)(6,7)(8,9,10)(11,12,13)(15,16)(31,32)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;;s12;;s14;;;;s16;s17;s18;;;s8s12s13;s9s14s15;s11s22s23;s10s16s17s18;s19s20s21;s22s23;s28;d7s8;s9d10;d8;d9;s6s11s30;d11;s7s33;s10s34;s29;s29;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s30;s30;/rC:-3.4188,2.551,0;-2.4689,2.2382,0;-4.1665,1.8792,0;-3.0069,.5886,0;-2.2592,1.2604,0;-3.9643,.8945,0;-1.308,.9518,0;;-3.6795,-7.063,0;-3.5069,-5.4546,0;-5.6589,.5362,0;-.1095,-1.5301,0;.8604,-1.7735,0;-5.0603,-7.7312,0;-4.7876,-8.6933,0;-3.1143,-3.6758,0;-5.0422,-4.0473,0;-2.6727,-3.5462,0;-3.377,-2.2971,0;-5.3325,-2.6745,0;-2.9629,-2.1735,0;-7.1466,-.8005,0;-7.0711,.6117,0;.5868,-.8097,0;-4.0886,-7.9755,0;-6.4028,-.1322,0;-3.7138,-4.4762,0;-4.2944,-1.7305,0;-7.815,-.0567,0;-4.5013,-.7522,0;-1.0015,0,0;-4.179,-6.1949,0;.3118,.9518,0;-2.699,-6.8585,0;-4.7082,.2262,0;-5.8658,1.5146,0;-.5007,1.5426,0;-2.5922,-5.8596,0;-8.5588,-.725,0;-8.4833,.6872,0;-3.5215,3.0403,0;-2.097,2.5724,0;-4.6414,2.0356,0;-2.902,.0997,0;-.3134,-1.9866,0;-.5238,-1.2501,0;1.3578,-1.7224,0;.8246,-2.2722,0;-5.5577,-7.7821,0;-5.0243,-7.2325,0;-4.4952,-9.0989,0;-5.2377,-8.9109,0;-2.6608,-3.4651,0;-2.7993,-4.0641,0;-5.1114,-4.5425,0;-5.5419,-4.0647,0;-2.2087,-3.3598,0;-2.409,-3.971,0;-3.2264,-1.8203,0;-2.8779,-2.3265,0;-5.796,-2.8623,0;-5.5987,-2.2513,0;-2.8909,-1.6787,0;-2.4632,-2.1575,0;-6.8124,-1.1724,0;-7.5185,-1.1347,0;-7.4053,.9836,0;-6.6992,.9459,0;1.0366,-.5914,0;-3.6751,-8.2564,0;-6.0686,-.5041,0;-4.9905,-.8556,0;-4.0121,-.6487,0;
Duplicates	CHEMBL5194619
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194619.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194619.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194619.sdf