CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198084 (2540998)

Formula C₂₄H₁₉F₂N₃O₃

MW 435.43

InChIKey MCEPFMIKOGOVFB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

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 3.89

logP 4.804

PSA 67.45

MR 118.801

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.68293

PM7_Total_Energy_ev -5578.82923

PM7_Electronic_Energy_ev -43336.71056

PM7_Dipole_Debye 5.04173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 418.11

PM7_COSMO_Volue_cubic_ang 485.97

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.9657656118650175

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

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

Canonical_SMILES FC(Oc1ccc(cc1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2)F

InChI 1/C24H19F2N3O3/c25-24(26)32-19-4-1-15(2-5-19)14-29-9-10-31-21-12-16(3-6-20(21)23(29)30)18-11-17-7-8-27-22(17)28-13-18/h1-8,11-13,24H,9-10,14H2,(H,27,28)/f/h27H

InChI_3D 1S/C24H19F2N3O3/c25-24(26)32-19-4-1-15(2-5-19)14-29-9-10-31-21-12-16(3-6-20(21)23(29)30)18-11-17-7-8-27-22(17)28-13-18/h1-8,11-13,24H,9-10,14H2,(H,27,28)

AuxInfo 1/1/N:3,4,1,5,6,2,7,11,21,22,8,9,10,23,16,13,12,14,18,15,17,19,20,24,31,32,26,25,27,28,29,30/E:(1,2)(4,5)(25,26)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;d7;s7d8;s1d9;s8d10s13;s2;s3d4;s9d15;s5d6;s12;s15;;s21;s16;;s10d19;s11s19;s20s21s23;d20;s17s22;s18s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;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;2.2192,-.5026,0;-2.0655,4.0486,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;-3.6785,4.6797,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-2.6898,4.8298,0;-3.8286,5.6683,0;-4.6671,4.5295,0;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;-3.6034,4.1853,0;7.656,-2.8254,0;

Duplicates CHEMBL5198084

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198084.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198084.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198084.sdf

Formula	C₂₄H₁₉F₂N₃O₃
MW	435.43
InChIKey	MCEPFMIKOGOVFB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
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	3.89
logP	4.804
PSA	67.45
MR	118.801
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.68293
PM7_Total_Energy_ev	-5578.82923
PM7_Electronic_Energy_ev	-43336.71056
PM7_Dipole_Debye	5.04173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	418.11
PM7_COSMO_Volue_cubic_ang	485.97
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.9657656118650175
OPENEYE_Name	4-[[4-(difluoromethoxy)phenyl]methyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc2c(cc1c3cc4cc[nH]c4nc3)OCCN(C2=O)Cc5ccc(cc5)OC(F)F
Canonical_SMILES	FC(Oc1ccc(cc1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2)F
InChI	1/C24H19F2N3O3/c25-24(26)32-19-4-1-15(2-5-19)14-29-9-10-31-21-12-16(3-6-20(21)23(29)30)18-11-17-7-8-27-22(17)28-13-18/h1-8,11-13,24H,9-10,14H2,(H,27,28)/f/h27H
InChI_3D	1S/C24H19F2N3O3/c25-24(26)32-19-4-1-15(2-5-19)14-29-9-10-31-21-12-16(3-6-20(21)23(29)30)18-11-17-7-8-27-22(17)28-13-18/h1-8,11-13,24H,9-10,14H2,(H,27,28)
AuxInfo	1/1/N:3,4,1,5,6,2,7,11,21,22,8,9,10,23,16,13,12,14,18,15,17,19,20,24,31,32,26,25,27,28,29,30/E:(1,2)(4,5)(25,26)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;d7;s7d8;s1d9;s8d10s13;s2;s3d4;s9d15;s5d6;s12;s15;;s21;s16;;s10d19;s11s19;s20s21s23;d20;s17s22;s18s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;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;2.2192,-.5026,0;-2.0655,4.0486,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;-3.6785,4.6797,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-2.6898,4.8298,0;-3.8286,5.6683,0;-4.6671,4.5295,0;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;-3.6034,4.1853,0;7.656,-2.8254,0;
Duplicates	CHEMBL5198084
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198084.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198084.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198084.sdf