CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17191 (13390)

Formula C₂₆H₂₁F₃N₄O₄

MW 510.48

InChIKey GNNDEPIMDAZHRQ-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.09

logP 5.2161

PSA 109.42

MR 127.826

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.21185

PM7_Total_Energy_ev -6798.01161

PM7_Electronic_Energy_ev -55482.12542

PM7_Dipole_Debye 2.79658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 503.82

PM7_COSMO_Volue_cubic_ang 571.51

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 3.112994773942635

OPENEYE_Name ~{N}1'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridyl]oxy]-2,5-difluoro-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

SMILES c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3cc(c(cc3F)Oc4ccnc(c4)NC(=O)C5CC5)F)F

Canonical_SMILES O=C(C1CC1)Nc1nccc(c1)Oc1cc(F)c(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F

InChI 1/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)/f/h31-33H

InChI_3D 1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)

AuxInfo 1/1/N:21,22,3,4,1,2,5,23,24,9,8,6,7,25,14,10,12,16,15,11,13,17,18,19,20,26,35,37,36,27,28,29,30,31,32,33,34/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s1d2;d6;s5d8;s7;s3d4;s6d13;d7s11;s8;;;;;s21;;s23;s18s21s22;s19s20s23s24;s9d17;s10s19;s11s20;s17s18;d18;d19;d20;s12s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:5.3058,-9.7536,0;3.6776,-9.1542,0;4.9586,-10.6969,0;3.3304,-10.0975,0;-.8675,.4975,0;1.7313,-3.7538,0;1.7373,-1.7487,0;.8675,.4975,0;-.8675,1.5027,0;4.6636,-8.987,0;2.6026,-3.2525,0;;.866,-2.25,0;3.9691,-10.8736,0;.8675,-3.25,0;2.61,-2.2474,0;.8675,1.5027,0;1.7379,3.0001,0;4.3691,-7.2802,0;3.462,-4.7563,0;2.2662,4.4403,0;3.2506,4.2641,0;5.9598,-5.8148,0;5.6216,-4.8738,0;2.6054,3.4976,0;4.9737,-5.6379,0;0,2.0104,0;5.0091,-8.0486,0;3.4664,-3.7563,0;1.735,2.0001,0;.8734,3.5027,0;3.3837,-7.4502,0;2.5938,-5.2525,0;0,-1.75,0;3.6236,-11.8121,0;.0007,-3.7488,0;3.4767,-1.7486,0;5.7984,-9.6679,0;3.3582,-8.7695,0;5.2797,-11.0801,0;2.8374,-10.1811,0;-1.3001,.2469,0;1.7299,-4.2538,0;1.7365,-1.2487,0;1.3001,.2469,0;-1.3012,1.7514,0;2.2677,4.9403,0;1.7736,4.3551,0;3.6831,4.0133,0;3.4227,4.7336,0;6.4526,-5.7298,0;5.9582,-6.3148,0;5.3021,-4.4892,0;6.0557,-4.6257,0;2.926,3.1138,0;5.5018,-7.9636,0;3.9005,-3.5082,0;2.1673,1.7489,0;

Duplicates DB17191

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17191.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17191.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17191.sdf

Formula	C₂₆H₂₁F₃N₄O₄
MW	510.48
InChIKey	GNNDEPIMDAZHRQ-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.09
logP	5.2161
PSA	109.42
MR	127.826
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.21185
PM7_Total_Energy_ev	-6798.01161
PM7_Electronic_Energy_ev	-55482.12542
PM7_Dipole_Debye	2.79658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	503.82
PM7_COSMO_Volue_cubic_ang	571.51
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	3.112994773942635
OPENEYE_Name	~{N}1'-[4-[[2-(cyclopropanecarbonylamino)-4-pyridyl]oxy]-2,5-difluoro-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3cc(c(cc3F)Oc4ccnc(c4)NC(=O)C5CC5)F)F
Canonical_SMILES	O=C(C1CC1)Nc1nccc(c1)Oc1cc(F)c(cc1F)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F
InChI	1/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)/f/h31-33H
InChI_3D	1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
AuxInfo	1/1/N:21,22,3,4,1,2,5,23,24,9,8,6,7,25,14,10,12,16,15,11,13,17,18,19,20,26,35,37,36,27,28,29,30,31,32,33,34/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s1d2;d6;s5d8;s7;s3d4;s6d13;d7s11;s8;;;;;s21;;s23;s18s21s22;s19s20s23s24;s9d17;s10s19;s11s20;s17s18;d18;d19;d20;s12s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:5.3058,-9.7536,0;3.6776,-9.1542,0;4.9586,-10.6969,0;3.3304,-10.0975,0;-.8675,.4975,0;1.7313,-3.7538,0;1.7373,-1.7487,0;.8675,.4975,0;-.8675,1.5027,0;4.6636,-8.987,0;2.6026,-3.2525,0;;.866,-2.25,0;3.9691,-10.8736,0;.8675,-3.25,0;2.61,-2.2474,0;.8675,1.5027,0;1.7379,3.0001,0;4.3691,-7.2802,0;3.462,-4.7563,0;2.2662,4.4403,0;3.2506,4.2641,0;5.9598,-5.8148,0;5.6216,-4.8738,0;2.6054,3.4976,0;4.9737,-5.6379,0;0,2.0104,0;5.0091,-8.0486,0;3.4664,-3.7563,0;1.735,2.0001,0;.8734,3.5027,0;3.3837,-7.4502,0;2.5938,-5.2525,0;0,-1.75,0;3.6236,-11.8121,0;.0007,-3.7488,0;3.4767,-1.7486,0;5.7984,-9.6679,0;3.3582,-8.7695,0;5.2797,-11.0801,0;2.8374,-10.1811,0;-1.3001,.2469,0;1.7299,-4.2538,0;1.7365,-1.2487,0;1.3001,.2469,0;-1.3012,1.7514,0;2.2677,4.9403,0;1.7736,4.3551,0;3.6831,4.0133,0;3.4227,4.7336,0;6.4526,-5.7298,0;5.9582,-6.3148,0;5.3021,-4.4892,0;6.0557,-4.6257,0;2.926,3.1138,0;5.5018,-7.9636,0;3.9005,-3.5082,0;2.1673,1.7489,0;
Duplicates	DB17191
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17191.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17191.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17191.sdf