CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194390 (2537002)

Formula C₂₄H₂₇F₂N₃O₂

MW 427.5

InChIKey UDCDUUNSNJZOLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.8227

PSA 56.41

MR 120.813

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.72873

PM7_Total_Energy_ev -5393.39886

PM7_Electronic_Energy_ev -45827.08048

PM7_Dipole_Debye 5.50372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 405.21

PM7_COSMO_Volue_cubic_ang 488.41

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.185081660751438

OPENEYE_Name [4-(adamantane-1-carbonyl)piperazin-1-yl]-(4,6-difluoro-1~{H}-indol-2-yl)methanone

SMILES c1c2c(cc(cc2F)F)[nH]c1C(=O)N3CCN(CC3)C(=O)C45CC6CC(C4)CC(C6)C5

Canonical_SMILES Fc1cc(F)c2c(c1)[nH]c(c2)C(=O)N1CCN(CC1)C(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C24H27F2N3O2/c25-17-8-19(26)18-10-21(27-20(18)9-17)22(30)28-1-3-29(4-2-28)23(31)24-11-14-5-15(12-24)7-16(6-14)13-24/h8-10,14-16,27H,1-7,11-13H2

InChI_3D 1S/C24H27F2N3O2/c25-17-8-19(26)18-10-21(27-20(18)9-17)22(30)28-1-3-29(4-2-28)23(31)24-11-14-5-15(12-24)7-16(6-14)13-24/h8-10,14-16,27H,1-7,11-13H2/t14-,15+,16-,24-

AuxInfo 1/0/N:17,18,19,20,11,12,13,3,2,1,14,15,16,21,22,23,6,4,7,5,8,9,10,24,30,31,25,26,27,28,29/E:(1,2)(3,4)(5,6,7)(11,12,13)(14,15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;d2s4;s2d3;s3d4;d1;s8;;;;;;;;;;s17;s18;s11s12s14;s11s13s15;s12s13s16;s10s14s15s16;s5s8;s9s17s18;s10s19s20;d9;d10;s6;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;/rC:2.6938,-.3125,0;.868,1.5138,0;;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;6.2907,3.9754,0;10.3795,2.2413,0;10.423,4.3003,0;9.7714,4.013,0;8.9288,3.2631,0;8.3986,3.0312,0;8.419,4.9739,0;4.2833,2.233,0;5.7857,1.3657,0;4.7858,3.1035,0;6.2882,2.2362,0;10.0546,3.296,0;9.4545,3.0645,0;9.5007,4.9943,0;8.0407,3.9755,0;2.6938,1.3169,0;4.7858,1.3684,0;5.7907,3.1094,0;4.7859,-.3636,0;5.7906,4.8414,0;-.8675,1.5032,0;.8675,-1.4978,0;2.8483,-.788,0;.868,2.0138,0;-.4327,-.2506,0;10.879,2.2197,0;10.1916,1.7779,0;10.6832,4.7273,0;10.8734,4.0831,0;10.1853,4.2935,0;10.1698,3.7109,0;9.085,2.7881,0;8.5179,2.9782,0;8.4693,2.5362,0;7.9144,2.9065,0;7.9328,5.0904,0;8.473,5.471,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;4.3156,3.2736,0;4.8707,3.5962,0;6.6725,2.5561,0;6.6707,1.9141,0;10.5544,3.2828,0;9.2841,2.5945,0;9.6548,5.47,0;2.8483,1.7924,0;

Duplicates CHEMBL5194390

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194390.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194390.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194390.sdf

Formula	C₂₄H₂₇F₂N₃O₂
MW	427.5
InChIKey	UDCDUUNSNJZOLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.8227
PSA	56.41
MR	120.813
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.72873
PM7_Total_Energy_ev	-5393.39886
PM7_Electronic_Energy_ev	-45827.08048
PM7_Dipole_Debye	5.50372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	405.21
PM7_COSMO_Volue_cubic_ang	488.41
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.185081660751438
OPENEYE_Name	[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4,6-difluoro-1~{H}-indol-2-yl)methanone
SMILES	c1c2c(cc(cc2F)F)[nH]c1C(=O)N3CCN(CC3)C(=O)C45CC6CC(C4)CC(C6)C5
Canonical_SMILES	Fc1cc(F)c2c(c1)[nH]c(c2)C(=O)N1CCN(CC1)C(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C24H27F2N3O2/c25-17-8-19(26)18-10-21(27-20(18)9-17)22(30)28-1-3-29(4-2-28)23(31)24-11-14-5-15(12-24)7-16(6-14)13-24/h8-10,14-16,27H,1-7,11-13H2
InChI_3D	1S/C24H27F2N3O2/c25-17-8-19(26)18-10-21(27-20(18)9-17)22(30)28-1-3-29(4-2-28)23(31)24-11-14-5-15(12-24)7-16(6-14)13-24/h8-10,14-16,27H,1-7,11-13H2/t14-,15+,16-,24-
AuxInfo	1/0/N:17,18,19,20,11,12,13,3,2,1,14,15,16,21,22,23,6,4,7,5,8,9,10,24,30,31,25,26,27,28,29/E:(1,2)(3,4)(5,6,7)(11,12,13)(14,15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;d2s4;s2d3;s3d4;d1;s8;;;;;;;;;;s17;s18;s11s12s14;s11s13s15;s12s13s16;s10s14s15s16;s5s8;s9s17s18;s10s19s20;d9;d10;s6;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;/rC:2.6938,-.3125,0;.868,1.5138,0;;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;6.2907,3.9754,0;10.3795,2.2413,0;10.423,4.3003,0;9.7714,4.013,0;8.9288,3.2631,0;8.3986,3.0312,0;8.419,4.9739,0;4.2833,2.233,0;5.7857,1.3657,0;4.7858,3.1035,0;6.2882,2.2362,0;10.0546,3.296,0;9.4545,3.0645,0;9.5007,4.9943,0;8.0407,3.9755,0;2.6938,1.3169,0;4.7858,1.3684,0;5.7907,3.1094,0;4.7859,-.3636,0;5.7906,4.8414,0;-.8675,1.5032,0;.8675,-1.4978,0;2.8483,-.788,0;.868,2.0138,0;-.4327,-.2506,0;10.879,2.2197,0;10.1916,1.7779,0;10.6832,4.7273,0;10.8734,4.0831,0;10.1853,4.2935,0;10.1698,3.7109,0;9.085,2.7881,0;8.5179,2.9782,0;8.4693,2.5362,0;7.9144,2.9065,0;7.9328,5.0904,0;8.473,5.471,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;4.3156,3.2736,0;4.8707,3.5962,0;6.6725,2.5561,0;6.6707,1.9141,0;10.5544,3.2828,0;9.2841,2.5945,0;9.6548,5.47,0;2.8483,1.7924,0;
Duplicates	CHEMBL5194390
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194390.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194390.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194390.sdf