CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199071_p0 (2542014)

Formula C₂₇H₂₅F₂N₃O₄

MW 493.51

InChIKey HSYFRNDMUUIVOL-SREBMQDQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.2956

PSA 79.9

MR 133.126

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.18073

PM7_Total_Energy_ev -6323.60911

PM7_Electronic_Energy_ev -50942.20478

PM7_Dipole_Debye 5.08107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 489.78

PM7_COSMO_Volue_cubic_ang 552.74

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 3.27925903932436

OPENEYE_Name 3-(2,4-difluoroanilino)-~{N}-(2-morpholinoethyl)-11-oxo-6~{H}-benzo[c][1]benzoxepine-9-carboxamide

SMILES c1cc(cc2c1C(=O)c3cc(ccc3CO2)C(=O)NCCN4CCOCC4)Nc5ccc(cc5F)F

Canonical_SMILES Fc1ccc(c(c1)F)Nc1ccc2c(c1)OCc1c(C2=O)cc(cc1)C(=O)NCCN1CCOCC1

InChI 1/C27H25F2N3O4/c28-19-3-6-24(23(29)14-19)31-20-4-5-21-25(15-20)36-16-18-2-1-17(13-22(18)26(21)33)27(34)30-7-8-32-9-11-35-12-10-32/h1-6,13-15,31H,7-12,16H2,(H,30,34)/f/h30H

InChI_3D 1S/C27H25F2N3O4/c28-19-3-6-24(23(29)14-19)31-20-4-5-21-25(15-20)36-16-18-2-1-17(13-22(18)26(21)33)27(34)30-7-8-32-9-11-35-12-10-32/h1-6,13-15,31H,7-12,16H2,(H,30,34)

AuxInfo 1/1/N:2,3,6,4,1,5,27,26,22,23,24,25,7,9,8,21,12,13,17,14,10,11,18,15,16,19,20,35,36,30,29,28,31,32,34,33/E:(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;;;;s1;s7;s2d7;s3d11;s4d8;s5;s8d10;s6d9;s9d15;s10s11;s12;s13;;;s22;s23;;s26;s22s23s26;s14s15;s20s27;d19;d20;s16s21;s24s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:4.836,-7.9227,0;.8634,-5.5015,0;.8627,-6.5091,0;5.2682,-8.8385,0;7.0084,-10.506,0;8.0051,-10.5878,0;2.603,-5.5012,0;3.6876,-9.586,0;7.868,-12.3175,0;3.8311,-7.8464,0;2.6045,-6.5012,0;1.7335,-4.9975,0;1.7342,-7.0052,0;4.6941,-9.6701,0;6.4387,-11.3341,0;3.257,-8.678,0;8.4378,-11.4894,0;6.8656,-12.2441,0;3.5381,-6.8797,0;1.7335,-3.9975,0;1.5717,-8.0002,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;5.442,-11.2522,0;.8675,-3.4975,0;4.2765,-6.2054,0;2.5996,-3.4975,0;2.2466,-8.7437,0;.8675,1.5129,0;9.4348,-11.5669,0;6.2988,-13.0679,0;5.1195,-7.5108,0;.4303,-5.2516,0;.4304,-6.7603,0;5.7665,-8.8793,0;6.7941,-10.0543,0;8.2885,-10.1759,0;3.0361,-5.2512,0;3.403,-9.9971,0;8.0844,-12.7683,0;1.2854,-8.4101,0;1.1085,-7.812,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;5.1574,-11.6633,0;.4345,-3.7475,0;

Duplicates CHEMBL5199071_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p0.sdf

Formula	C₂₇H₂₅F₂N₃O₄
MW	493.51
InChIKey	HSYFRNDMUUIVOL-SREBMQDQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.2956
PSA	79.9
MR	133.126
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.18073
PM7_Total_Energy_ev	-6323.60911
PM7_Electronic_Energy_ev	-50942.20478
PM7_Dipole_Debye	5.08107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	489.78
PM7_COSMO_Volue_cubic_ang	552.74
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	3.27925903932436
OPENEYE_Name	3-(2,4-difluoroanilino)-~{N}-(2-morpholinoethyl)-11-oxo-6~{H}-benzo[c][1]benzoxepine-9-carboxamide
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3CO2)C(=O)NCCN4CCOCC4)Nc5ccc(cc5F)F
Canonical_SMILES	Fc1ccc(c(c1)F)Nc1ccc2c(c1)OCc1c(C2=O)cc(cc1)C(=O)NCCN1CCOCC1
InChI	1/C27H25F2N3O4/c28-19-3-6-24(23(29)14-19)31-20-4-5-21-25(15-20)36-16-18-2-1-17(13-22(18)26(21)33)27(34)30-7-8-32-9-11-35-12-10-32/h1-6,13-15,31H,7-12,16H2,(H,30,34)/f/h30H
InChI_3D	1S/C27H25F2N3O4/c28-19-3-6-24(23(29)14-19)31-20-4-5-21-25(15-20)36-16-18-2-1-17(13-22(18)26(21)33)27(34)30-7-8-32-9-11-35-12-10-32/h1-6,13-15,31H,7-12,16H2,(H,30,34)
AuxInfo	1/1/N:2,3,6,4,1,5,27,26,22,23,24,25,7,9,8,21,12,13,17,14,10,11,18,15,16,19,20,35,36,30,29,28,31,32,34,33/E:(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;;;;s1;s7;s2d7;s3d11;s4d8;s5;s8d10;s6d9;s9d15;s10s11;s12;s13;;;s22;s23;;s26;s22s23s26;s14s15;s20s27;d19;d20;s16s21;s24s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:4.836,-7.9227,0;.8634,-5.5015,0;.8627,-6.5091,0;5.2682,-8.8385,0;7.0084,-10.506,0;8.0051,-10.5878,0;2.603,-5.5012,0;3.6876,-9.586,0;7.868,-12.3175,0;3.8311,-7.8464,0;2.6045,-6.5012,0;1.7335,-4.9975,0;1.7342,-7.0052,0;4.6941,-9.6701,0;6.4387,-11.3341,0;3.257,-8.678,0;8.4378,-11.4894,0;6.8656,-12.2441,0;3.5381,-6.8797,0;1.7335,-3.9975,0;1.5717,-8.0002,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;5.442,-11.2522,0;.8675,-3.4975,0;4.2765,-6.2054,0;2.5996,-3.4975,0;2.2466,-8.7437,0;.8675,1.5129,0;9.4348,-11.5669,0;6.2988,-13.0679,0;5.1195,-7.5108,0;.4303,-5.2516,0;.4304,-6.7603,0;5.7665,-8.8793,0;6.7941,-10.0543,0;8.2885,-10.1759,0;3.0361,-5.2512,0;3.403,-9.9971,0;8.0844,-12.7683,0;1.2854,-8.4101,0;1.1085,-7.812,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;5.1574,-11.6633,0;.4345,-3.7475,0;
Duplicates	CHEMBL5199071_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199071_p0.sdf