CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196290 (2539055)

Formula C₂₄H₁₈F₃N₃O₂

MW 437.42

InChIKey UZNHHZOCBHSXLD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

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 4.33

logP 5.2214

PSA 58.22

MR 117.209

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.54774

PM7_Total_Energy_ev -5736.41189

PM7_Electronic_Energy_ev -43632.47798

PM7_Dipole_Debye 7.03612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 413.36

PM7_COSMO_Volue_cubic_ang 485.74

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 3.0531713381555154

OPENEYE_Name 8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

SMILES c1cc2c(cc1c3cc4cc[nH]c4nc3)OCCN(C2=O)Cc5ccc(cc5)C(F)(F)F

Canonical_SMILES O=C1N(CCOc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)Cc1ccc(cc1)C(F)(F)F

InChI 1/C24H18F3N3O2/c25-24(26,27)19-4-1-15(2-5-19)14-30-9-10-32-21-12-16(3-6-20(21)23(30)31)18-11-17-7-8-28-22(17)29-13-18/h1-8,11-13H,9-10,14H2,(H,28,29)/f/h28H

InChI_3D 1S/C24H18F3N3O2/c25-24(26,27)19-4-1-15(2-5-19)14-30-9-10-32-21-12-16(3-6-20(21)23(30)31)18-11-17-7-8-28-22(17)29-13-18/h1-8,11-13H,9-10,14H2,(H,28,29)

AuxInfo 1/1/N:3,4,1,5,6,2,7,11,21,22,8,9,10,23,16,13,12,14,17,15,18,19,20,24,30,31,32,26,25,27,28,29/E:(1,2)(4,5)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;d7;s7d8;s1d9;s8d10s13;s2;s3d4;s5d6;s9d15;s12;s15;;s21;s16;s17;s10d19;s11s19;s20s21s23;d20;s18s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s26;/rC:3.9596,.4979,0;3.0895,1.006,0;-1.7985,2.3252,0;-.4432,3.4084,0;-2.4261,3.1104,0;-1.0708,4.1937,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;-2.0655,4.0486,0;2.2192,-.5026,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;-2.6898,4.8298,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.471,4.2054,0;-1.9087,5.4541,0;-3.3141,5.6109,0;4.3936,.7462,0;3.0903,1.506,0;-1.98,1.8593,0;.0512,3.4828,0;-2.9202,3.0339,0;-.8873,4.6588,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;

Duplicates CHEMBL5196290

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196290.sdf

Formula	C₂₄H₁₈F₃N₃O₂
MW	437.42
InChIKey	UZNHHZOCBHSXLD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
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	4.33
logP	5.2214
PSA	58.22
MR	117.209
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.54774
PM7_Total_Energy_ev	-5736.41189
PM7_Electronic_Energy_ev	-43632.47798
PM7_Dipole_Debye	7.03612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	413.36
PM7_COSMO_Volue_cubic_ang	485.74
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	3.0531713381555154
OPENEYE_Name	8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc2c(cc1c3cc4cc[nH]c4nc3)OCCN(C2=O)Cc5ccc(cc5)C(F)(F)F
Canonical_SMILES	O=C1N(CCOc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)Cc1ccc(cc1)C(F)(F)F
InChI	1/C24H18F3N3O2/c25-24(26,27)19-4-1-15(2-5-19)14-30-9-10-32-21-12-16(3-6-20(21)23(30)31)18-11-17-7-8-28-22(17)29-13-18/h1-8,11-13H,9-10,14H2,(H,28,29)/f/h28H
InChI_3D	1S/C24H18F3N3O2/c25-24(26,27)19-4-1-15(2-5-19)14-30-9-10-32-21-12-16(3-6-20(21)23(30)31)18-11-17-7-8-28-22(17)29-13-18/h1-8,11-13H,9-10,14H2,(H,28,29)
AuxInfo	1/1/N:3,4,1,5,6,2,7,11,21,22,8,9,10,23,16,13,12,14,17,15,18,19,20,24,30,31,32,26,25,27,28,29/E:(1,2)(4,5)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;d7;s7d8;s1d9;s8d10s13;s2;s3d4;s5d6;s9d15;s12;s15;;s21;s16;s17;s10d19;s11s19;s20s21s23;d20;s18s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s26;/rC:3.9596,.4979,0;3.0895,1.006,0;-1.7985,2.3252,0;-.4432,3.4084,0;-2.4261,3.1104,0;-1.0708,4.1937,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;-2.0655,4.0486,0;2.2192,-.5026,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;-2.6898,4.8298,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.471,4.2054,0;-1.9087,5.4541,0;-3.3141,5.6109,0;4.3936,.7462,0;3.0903,1.506,0;-1.98,1.8593,0;.0512,3.4828,0;-2.9202,3.0339,0;-.8873,4.6588,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;
Duplicates	CHEMBL5196290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196290.sdf