CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193570 (2536076)

Formula C₂₇H₂₇F₂N₃O₂

MW 463.53

InChIKey WSMNNVPMLSBLSH-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 5.7898

PSA 73.99

MR 126.97

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.0236

PM7_Total_Energy_ev -5762.54068

PM7_Electronic_Energy_ev -48079.69985

PM7_Dipole_Debye 2.37608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 456.43

PM7_COSMO_Volue_cubic_ang 533.58

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.451130607536529

OPENEYE_Name ~{N}-[4-[2-(1-adamantylamino)-2-oxo-ethyl]phenyl]-4,6-difluoro-1~{H}-indole-2-carboxamide

SMILES c1cc(ccc1CC(=O)NC23CC4CC(C2)CC(C4)C3)NC(=O)c5cc6c([nH]5)cc(cc6F)F

Canonical_SMILES O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Cc1ccc(cc1)NC(=O)c1cc2c([nH]1)cc(cc2F)F

InChI 1/C27H27F2N3O2/c28-19-9-22(29)21-11-24(31-23(21)10-19)26(34)30-20-3-1-15(2-4-20)8-25(33)32-27-12-16-5-17(13-27)7-18(6-16)14-27/h1-4,9-11,16-18,31H,5-8,12-14H2,(H,30,34)(H,32,33)/f/h30,32H

InChI_3D 1S/C27H27F2N3O2/c28-19-9-22(29)21-11-24(31-23(21)10-19)26(34)30-20-3-1-15(2-4-20)8-25(33)32-27-12-16-5-17(13-27)7-18(6-16)14-27/h1-4,9-11,16-18,31H,5-8,12-14H2,(H,30,34)(H,32,33)/t16-,17+,18-,27-

AuxInfo 1/1/N:1,2,3,4,17,18,19,27,7,6,5,20,21,22,9,23,24,25,12,11,8,13,10,14,16,15,26,33,34,29,28,30,32,31/E:(1,2)(3,4)(5,6,7)(12,13,14)(16,17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s5;s1d2;d6s8;s3d4;s6d7;s7d8;d5;s14;;;;;;;;s17s18s20;s17s19s21;s18s19s22;s20s21s22;s9s16;s10s14;s11s15;s16s26;d15;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s30;/rC:7.2987,.5011,0;7.2986,2.2361,0;6.2935,.501,0;6.2934,2.236,0;2.6938,-.3125,0;.868,1.5138,0;;1.736,-.0012,0;7.7962,1.3686,0;1.736,1.0058,0;5.7858,1.3685,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;9.7962,1.3687,0;13.6349,.5006,0;13.6784,2.5596,0;13.0268,2.2723,0;12.1842,1.5224,0;11.654,1.2905,0;11.6744,3.2332,0;13.31,1.5553,0;12.7099,1.3239,0;12.7561,3.2536,0;11.2961,2.2348,0;8.7962,1.3686,0;2.6938,1.3169,0;4.7858,1.3684,0;10.2961,2.2348,0;4.7859,-.3636,0;10.2962,.5027,0;-.8675,1.5032,0;.8675,-1.4978,0;7.5494,.0684,0;7.5492,2.6687,0;6.0448,.0672,0;6.0447,2.6697,0;2.8483,-.788,0;.868,2.0138,0;-.4327,-.2506,0;14.1344,.479,0;13.447,.0372,0;13.9386,2.9866,0;14.1288,2.3424,0;13.4407,2.5528,0;13.4252,1.9702,0;12.3404,1.0474,0;11.7733,1.2375,0;11.7247,.7955,0;11.1698,1.1658,0;11.1882,3.3497,0;11.7284,3.7303,0;13.8098,1.5421,0;12.5395,.8538,0;12.9102,3.7293,0;8.7961,1.8686,0;8.7962,.8686,0;2.8483,1.7924,0;4.5357,1.8014,0;10.0461,2.6678,0;

Duplicates CHEMBL5193570

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193570.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193570.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193570.sdf

Formula	C₂₇H₂₇F₂N₃O₂
MW	463.53
InChIKey	WSMNNVPMLSBLSH-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	5.7898
PSA	73.99
MR	126.97
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.0236
PM7_Total_Energy_ev	-5762.54068
PM7_Electronic_Energy_ev	-48079.69985
PM7_Dipole_Debye	2.37608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	456.43
PM7_COSMO_Volue_cubic_ang	533.58
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.451130607536529
OPENEYE_Name	~{N}-[4-[2-(1-adamantylamino)-2-oxo-ethyl]phenyl]-4,6-difluoro-1~{H}-indole-2-carboxamide
SMILES	c1cc(ccc1CC(=O)NC23CC4CC(C2)CC(C4)C3)NC(=O)c5cc6c([nH]5)cc(cc6F)F
Canonical_SMILES	O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Cc1ccc(cc1)NC(=O)c1cc2c([nH]1)cc(cc2F)F
InChI	1/C27H27F2N3O2/c28-19-9-22(29)21-11-24(31-23(21)10-19)26(34)30-20-3-1-15(2-4-20)8-25(33)32-27-12-16-5-17(13-27)7-18(6-16)14-27/h1-4,9-11,16-18,31H,5-8,12-14H2,(H,30,34)(H,32,33)/f/h30,32H
InChI_3D	1S/C27H27F2N3O2/c28-19-9-22(29)21-11-24(31-23(21)10-19)26(34)30-20-3-1-15(2-4-20)8-25(33)32-27-12-16-5-17(13-27)7-18(6-16)14-27/h1-4,9-11,16-18,31H,5-8,12-14H2,(H,30,34)(H,32,33)/t16-,17+,18-,27-
AuxInfo	1/1/N:1,2,3,4,17,18,19,27,7,6,5,20,21,22,9,23,24,25,12,11,8,13,10,14,16,15,26,33,34,29,28,30,32,31/E:(1,2)(3,4)(5,6,7)(12,13,14)(16,17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s5;s1d2;d6s8;s3d4;s6d7;s7d8;d5;s14;;;;;;;;s17s18s20;s17s19s21;s18s19s22;s20s21s22;s9s16;s10s14;s11s15;s16s26;d15;d16;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s30;/rC:7.2987,.5011,0;7.2986,2.2361,0;6.2935,.501,0;6.2934,2.236,0;2.6938,-.3125,0;.868,1.5138,0;;1.736,-.0012,0;7.7962,1.3686,0;1.736,1.0058,0;5.7858,1.3685,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;9.7962,1.3687,0;13.6349,.5006,0;13.6784,2.5596,0;13.0268,2.2723,0;12.1842,1.5224,0;11.654,1.2905,0;11.6744,3.2332,0;13.31,1.5553,0;12.7099,1.3239,0;12.7561,3.2536,0;11.2961,2.2348,0;8.7962,1.3686,0;2.6938,1.3169,0;4.7858,1.3684,0;10.2961,2.2348,0;4.7859,-.3636,0;10.2962,.5027,0;-.8675,1.5032,0;.8675,-1.4978,0;7.5494,.0684,0;7.5492,2.6687,0;6.0448,.0672,0;6.0447,2.6697,0;2.8483,-.788,0;.868,2.0138,0;-.4327,-.2506,0;14.1344,.479,0;13.447,.0372,0;13.9386,2.9866,0;14.1288,2.3424,0;13.4407,2.5528,0;13.4252,1.9702,0;12.3404,1.0474,0;11.7733,1.2375,0;11.7247,.7955,0;11.1698,1.1658,0;11.1882,3.3497,0;11.7284,3.7303,0;13.8098,1.5421,0;12.5395,.8538,0;12.9102,3.7293,0;8.7961,1.8686,0;8.7962,.8686,0;2.8483,1.7924,0;4.5357,1.8014,0;10.0461,2.6678,0;
Duplicates	CHEMBL5193570
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193570.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193570.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193570.sdf