CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185638_p0 (2527438)

Formula C₂₁H₂₂F₃N₅O₃

MW 449.44

InChIKey OGAXEWUVZAHJHG-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 3.2846

PSA 93.69

MR 115.499

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.14338

PM7_Total_Energy_ev -6090.57868

PM7_Electronic_Energy_ev -49550.95482

PM7_Dipole_Debye 2.98042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.165

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 408.62

PM7_COSMO_Volue_cubic_ang 482.9

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 8.165

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.1775

PM7_Electronigativity_ev 4.1775

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 2.188276645768025

OPENEYE_Name (2~{S})-1-[2-[(5~{S})-2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

SMILES c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)CCC4C(F)(F)F)N5CCCC5C(=O)N

Canonical_SMILES NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)CC[C@H]1C(F)(F)F

InChI 1/C21H22F3N5O3/c22-21(23,24)16-5-6-18(30)29(16)17-11-27-8-9-32-15-10-12(3-4-13(15)20(27)26-17)28-7-1-2-14(28)19(25)31/h3-4,10-11,14,16H,1-2,5-9H2,(H2,25,31)/f/h25H2

InChI_3D 1S/C21H22F3N5O3/c22-21(23,24)16-5-6-18(30)29(16)17-11-27-8-9-32-15-10-12(3-4-13(15)20(27)26-17)28-7-1-2-14(28)19(25)31/h3-4,10-11,14,16H,1-2,5-9H2,(H2,25,31)/t14-,16-/m0/s1

AuxInfo 1/1/N:14,15,2,1,13,12,17,16,18,3,4,6,5,19,7,20,8,10,11,9,21,30,31,32,26,22,23,24,25,27,28,29/E:(22,23,24)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;s10;s12;;s14;;s14;s16;s11s15;s13;s20;s8d9;s4s9s16;s6s17s19;s8s10s20;s11;d10;d11;s7s18;s21;s21;s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s26;s26;/rC:2.5741,5.3217,0;3.3061,6.003,0;2.1261,7.2709,0;-.3118,3.8791,0;1.6181,5.615,0;3.0821,6.9776,0;1.3941,6.5896,0;.4981,3.2926,0;.9958,4.8322,0;-.3065,.9518,0;3.1318,10.3134,0;;1.0015,0,0;5.2855,8.341,0;4.6043,9.0751,0;-.6289,5.6116,0;4.7963,7.4689,0;-.4079,6.5868,0;3.6945,8.6563,0;1.3133,.9518,0;1.8142,1.8173,0;1.3062,3.8816,0;-.0042,4.8307,0;3.8141,7.6589,0;.5008,1.5426,0;2.151,10.5083,0;-1.2577,1.2604,0;3.7911,11.0653,0;.4924,7.0221,0;.9487,2.3182,0;2.6797,1.3164,0;2.3151,2.6828,0;2.6861,4.8344,0;3.7841,5.8563,0;2.0141,7.7582,0;-.7871,3.7239,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;5.6148,8.7172,0;5.6939,8.0525,0;4.3486,9.5048,0;5.0047,9.3747,0;-.9401,5.2202,0;-1.0797,5.8278,0;5.2559,7.2721,0;4.6496,6.9909,0;-.9079,6.5861,0;-.5199,7.0741,0;3.207,8.5456,0;1.7697,.7476,0;1.8214,10.1324,0;1.9902,10.9818,0;

Duplicates CHEMBL5185638_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p0.sdf

Formula	C₂₁H₂₂F₃N₅O₃
MW	449.44
InChIKey	OGAXEWUVZAHJHG-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	3.2846
PSA	93.69
MR	115.499
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.14338
PM7_Total_Energy_ev	-6090.57868
PM7_Electronic_Energy_ev	-49550.95482
PM7_Dipole_Debye	2.98042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.165
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	408.62
PM7_COSMO_Volue_cubic_ang	482.9
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	8.165
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.1775
PM7_Electronigativity_ev	4.1775
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	2.188276645768025
OPENEYE_Name	(2~{S})-1-[2-[(5~{S})-2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)CCC4C(F)(F)F)N5CCCC5C(=O)N
Canonical_SMILES	NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)CC[C@H]1C(F)(F)F
InChI	1/C21H22F3N5O3/c22-21(23,24)16-5-6-18(30)29(16)17-11-27-8-9-32-15-10-12(3-4-13(15)20(27)26-17)28-7-1-2-14(28)19(25)31/h3-4,10-11,14,16H,1-2,5-9H2,(H2,25,31)/f/h25H2
InChI_3D	1S/C21H22F3N5O3/c22-21(23,24)16-5-6-18(30)29(16)17-11-27-8-9-32-15-10-12(3-4-13(15)20(27)26-17)28-7-1-2-14(28)19(25)31/h3-4,10-11,14,16H,1-2,5-9H2,(H2,25,31)/t14-,16-/m0/s1
AuxInfo	1/1/N:14,15,2,1,13,12,17,16,18,3,4,6,5,19,7,20,8,10,11,9,21,30,31,32,26,22,23,24,25,27,28,29/E:(22,23,24)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;s10;s12;;s14;;s14;s16;s11s15;s13;s20;s8d9;s4s9s16;s6s17s19;s8s10s20;s11;d10;d11;s7s18;s21;s21;s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s26;s26;/rC:2.5741,5.3217,0;3.3061,6.003,0;2.1261,7.2709,0;-.3118,3.8791,0;1.6181,5.615,0;3.0821,6.9776,0;1.3941,6.5896,0;.4981,3.2926,0;.9958,4.8322,0;-.3065,.9518,0;3.1318,10.3134,0;;1.0015,0,0;5.2855,8.341,0;4.6043,9.0751,0;-.6289,5.6116,0;4.7963,7.4689,0;-.4079,6.5868,0;3.6945,8.6563,0;1.3133,.9518,0;1.8142,1.8173,0;1.3062,3.8816,0;-.0042,4.8307,0;3.8141,7.6589,0;.5008,1.5426,0;2.151,10.5083,0;-1.2577,1.2604,0;3.7911,11.0653,0;.4924,7.0221,0;.9487,2.3182,0;2.6797,1.3164,0;2.3151,2.6828,0;2.6861,4.8344,0;3.7841,5.8563,0;2.0141,7.7582,0;-.7871,3.7239,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;5.6148,8.7172,0;5.6939,8.0525,0;4.3486,9.5048,0;5.0047,9.3747,0;-.9401,5.2202,0;-1.0797,5.8278,0;5.2559,7.2721,0;4.6496,6.9909,0;-.9079,6.5861,0;-.5199,7.0741,0;3.207,8.5456,0;1.7697,.7476,0;1.8214,10.1324,0;1.9902,10.9818,0;
Duplicates	CHEMBL5185638_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p0.sdf