CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186892 (2528778)

Formula C₂₄H₁₈F₃N₃O₃

MW 453.42

InChIKey SLRJDUTUTXOEOI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.1012

PSA 67.45

MR 118.89

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.06733

PM7_Total_Energy_ev -6031.5058

PM7_Electronic_Energy_ev -47767.94317

PM7_Dipole_Debye 7.26199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 414.45

PM7_COSMO_Volue_cubic_ang 498.6

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 2.9438540216086433

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

SMILES c1cc(cc(c1)OC(F)(F)F)CN2C(=O)c3ccc(cc3OCC2)c4cc5cc[nH]c5nc4

Canonical_SMILES O=C1N(CCOc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)Cc1cccc(c1)OC(F)(F)F

InChI 1/C24H18F3N3O3/c25-24(26,27)33-19-3-1-2-15(10-19)14-30-8-9-32-21-12-16(4-5-20(21)23(30)31)18-11-17-6-7-28-22(17)29-13-18/h1-7,10-13H,8-9,14H2,(H,28,29)/f/h28H

InChI_3D 1S/C24H18F3N3O3/c25-24(26,27)33-19-3-1-2-15(10-19)14-30-8-9-32-21-12-16(4-5-20(21)23(30)31)18-11-17-6-7-28-22(17)29-13-18/h1-7,10-13H,8-9,14H2,(H,28,29)

AuxInfo 1/1/N:1,4,5,2,3,6,11,21,22,9,7,8,10,23,16,13,12,14,18,15,17,19,20,24,31,32,33,26,25,27,28,29,30/E:(25,26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;s8d15;d5s9;s12;s15;;s21;s16;;s10d19;s11s19;s20s21s23;d20;s17s22;s18s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s26;/rC:-2.427,3.108,0;3.9596,.4979,0;3.0895,1.006,0;-1.7992,2.3295,0;-2.0621,4.0446,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-.4454,3.4148,0;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;2.2192,-.5026,0;-1.0695,4.2028,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;-1.0597,6.6137,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-.4343,5.8335,0;-1.84,5.9882,0;-.2795,7.2392,0;-1.6852,7.3939,0;-2.9211,3.0315,0;4.3936,.7462,0;3.0903,1.506,0;-1.9807,1.8636,0;-2.376,4.4338,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;.049,3.4892,0;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 CHEMBL5186892

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186892.sdf

Formula	C₂₄H₁₈F₃N₃O₃
MW	453.42
InChIKey	SLRJDUTUTXOEOI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.1012
PSA	67.45
MR	118.89
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.06733
PM7_Total_Energy_ev	-6031.5058
PM7_Electronic_Energy_ev	-47767.94317
PM7_Dipole_Debye	7.26199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	414.45
PM7_COSMO_Volue_cubic_ang	498.6
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	2.9438540216086433
OPENEYE_Name	8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)OC(F)(F)F)CN2C(=O)c3ccc(cc3OCC2)c4cc5cc[nH]c5nc4
Canonical_SMILES	O=C1N(CCOc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)Cc1cccc(c1)OC(F)(F)F
InChI	1/C24H18F3N3O3/c25-24(26,27)33-19-3-1-2-15(10-19)14-30-8-9-32-21-12-16(4-5-20(21)23(30)31)18-11-17-6-7-28-22(17)29-13-18/h1-7,10-13H,8-9,14H2,(H,28,29)/f/h28H
InChI_3D	1S/C24H18F3N3O3/c25-24(26,27)33-19-3-1-2-15(10-19)14-30-8-9-32-21-12-16(4-5-20(21)23(30)31)18-11-17-6-7-28-22(17)29-13-18/h1-7,10-13H,8-9,14H2,(H,28,29)
AuxInfo	1/1/N:1,4,5,2,3,6,11,21,22,9,7,8,10,23,16,13,12,14,18,15,17,19,20,24,31,32,33,26,25,27,28,29,30/E:(25,26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s4d9;s8d15;d5s9;s12;s15;;s21;s16;;s10d19;s11s19;s20s21s23;d20;s17s22;s18s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s26;/rC:-2.427,3.108,0;3.9596,.4979,0;3.0895,1.006,0;-1.7992,2.3295,0;-2.0621,4.0446,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-.4454,3.4148,0;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;2.2192,-.5026,0;-1.0695,4.2028,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;-1.0597,6.6137,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-.4343,5.8335,0;-1.84,5.9882,0;-.2795,7.2392,0;-1.6852,7.3939,0;-2.9211,3.0315,0;4.3936,.7462,0;3.0903,1.506,0;-1.9807,1.8636,0;-2.376,4.4338,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;.049,3.4892,0;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	CHEMBL5186892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186892.sdf