CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16347 (13013)

Formula C₃₂H₃₂F₂N₄O₆

MW 606.63

InChIKey ZZWJKLGCDHYVMB-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 5.3772

PSA 112.94

MR 156.484

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.23508

PM7_Total_Energy_ev -7808.71942

PM7_Electronic_Energy_ev -76752.59309

PM7_Dipole_Debye 5.52813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 567.56

PM7_COSMO_Volue_cubic_ang 695.67

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 3.0241416913946586

OPENEYE_Name 3-[5-[(1~{S},2~{R})-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-~{N}-[(3~{R})-tetrahydrofuran-3-yl]benzamide

SMILES c1cc(cc(c1)n2c3ccc(cc3cn2)OC(c4ccc5c(c4)OCCO5)C(C)NC(=O)C(C)(F)F)C(=O)NC6CCOC6

Canonical_SMILES C[C@H]([C@H](c1ccc2c(c1)OCCO2)Oc1ccc2c(c1)cnn2c1cccc(c1)C(=O)N[C@H]1COCC1)NC(=O)C(F)(F)C

InChI 1/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/f/h36-37H

InChI_3D 1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m1/s1

AuxInfo 1/1/N:28,29,1,2,5,3,7,4,6,22,23,24,25,9,8,10,11,26,31,14,13,12,27,16,19,15,17,18,30,20,21,32,43,44,33,36,35,34,37,38,41,39,40,42/E:(33,34)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;;s8s11;s2d9;s3d10;s4d12;d5s9;s6;s10d17;s7d8;s13;;;s22;;s24;;s22s26;;;s14;s28s30;s21s29;d11;s15s16s33;s20s27;s21s31;d20;d21;s17s24;s18s25;s23s26;s19s30;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s31;s35;s36;/rC:4.2954,3.4386,0;3.6242,4.1798,0;.0095,-3.7541,0;.868,1.5137,0;3.9848,2.4826,0;.0153,-4.7596,0;0,1.0058,0;.868,-.4979,0;2.3347,3.0188,0;-1.7265,-3.7539,0;2.6938,-.3126,0;1.736,-.0013,0;2.6454,3.9748,0;-.8615,-3.2512,0;1.736,1.0058,0;3.0029,2.2678,0;-.8584,-5.2573,0;-1.73,-4.7556,0;;1.9774,4.7189,0;-2.732,-.0038,0;-.6682,6.6836,0;-1.6464,6.4761,0;-1.7254,-6.7633,0;-2.597,-6.2615,0;-.8408,5.0709,0;-.1701,5.8147,0;-2.8639,-1.504,0;-2.7349,1.9962,0;-.8639,-1.5012,0;-1.8639,-1.5026,0;-2.7335,.9962,0;3.2858,.5022,0;2.6938,1.3168,0;.9989,4.5125,0;-1.8653,-.5026,0;2.2878,5.6695,0;-3.5974,-.505,0;-.8523,-6.2601,0;-2.5955,-5.2567,0;-1.7575,5.4819,0;-.8653,-.5012,0;-3.7334,.9948,0;-1.7335,.9976,0;4.7844,3.5432,0;3.7787,4.6554,0;.4418,-3.5028,0;.868,2.0137,0;4.3204,2.112,0;.4483,-5.0096,0;-.4337,1.2545,0;.8677,-.9979,0;1.8453,2.9163,0;-2.1595,-3.5038,0;2.8483,-.7881,0;-.211,6.8859,0;-.8221,7.1593,0;-1.6974,6.9735,0;-2.1464,6.4784,0;-1.4041,-7.1463,0;-2.0466,-7.1465,0;-2.7679,-6.7314,0;-3.0894,-6.1744,0;-1.0917,4.6383,0;-.4367,4.7764,0;.235,6.1077,0;-2.8646,-1.004,0;-2.8632,-2.004,0;-3.3639,-1.5047,0;-2.2349,1.9969,0;-3.2349,1.9955,0;-2.7356,2.4962,0;-.3639,-1.5005,0;-1.8632,-2.0026,0;.8437,4.0372,0;-1.4327,-.252,0;

Duplicates DB16347

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16347.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16347.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16347.sdf

Formula	C₃₂H₃₂F₂N₄O₆
MW	606.63
InChIKey	ZZWJKLGCDHYVMB-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	5.3772
PSA	112.94
MR	156.484
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.23508
PM7_Total_Energy_ev	-7808.71942
PM7_Electronic_Energy_ev	-76752.59309
PM7_Dipole_Debye	5.52813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	567.56
PM7_COSMO_Volue_cubic_ang	695.67
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	3.0241416913946586
OPENEYE_Name	3-[5-[(1~{S},2~{R})-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-~{N}-[(3~{R})-tetrahydrofuran-3-yl]benzamide
SMILES	c1cc(cc(c1)n2c3ccc(cc3cn2)OC(c4ccc5c(c4)OCCO5)C(C)NC(=O)C(C)(F)F)C(=O)NC6CCOC6
Canonical_SMILES	C[C@H]([C@H](c1ccc2c(c1)OCCO2)Oc1ccc2c(c1)cnn2c1cccc(c1)C(=O)N[C@H]1COCC1)NC(=O)C(F)(F)C
InChI	1/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/f/h36-37H
InChI_3D	1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m1/s1
AuxInfo	1/1/N:28,29,1,2,5,3,7,4,6,22,23,24,25,9,8,10,11,26,31,14,13,12,27,16,19,15,17,18,30,20,21,32,43,44,33,36,35,34,37,38,41,39,40,42/E:(33,34)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;;s8s11;s2d9;s3d10;s4d12;d5s9;s6;s10d17;s7d8;s13;;;s22;;s24;;s22s26;;;s14;s28s30;s21s29;d11;s15s16s33;s20s27;s21s31;d20;d21;s17s24;s18s25;s23s26;s19s30;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s31;s35;s36;/rC:4.2954,3.4386,0;3.6242,4.1798,0;.0095,-3.7541,0;.868,1.5137,0;3.9848,2.4826,0;.0153,-4.7596,0;0,1.0058,0;.868,-.4979,0;2.3347,3.0188,0;-1.7265,-3.7539,0;2.6938,-.3126,0;1.736,-.0013,0;2.6454,3.9748,0;-.8615,-3.2512,0;1.736,1.0058,0;3.0029,2.2678,0;-.8584,-5.2573,0;-1.73,-4.7556,0;;1.9774,4.7189,0;-2.732,-.0038,0;-.6682,6.6836,0;-1.6464,6.4761,0;-1.7254,-6.7633,0;-2.597,-6.2615,0;-.8408,5.0709,0;-.1701,5.8147,0;-2.8639,-1.504,0;-2.7349,1.9962,0;-.8639,-1.5012,0;-1.8639,-1.5026,0;-2.7335,.9962,0;3.2858,.5022,0;2.6938,1.3168,0;.9989,4.5125,0;-1.8653,-.5026,0;2.2878,5.6695,0;-3.5974,-.505,0;-.8523,-6.2601,0;-2.5955,-5.2567,0;-1.7575,5.4819,0;-.8653,-.5012,0;-3.7334,.9948,0;-1.7335,.9976,0;4.7844,3.5432,0;3.7787,4.6554,0;.4418,-3.5028,0;.868,2.0137,0;4.3204,2.112,0;.4483,-5.0096,0;-.4337,1.2545,0;.8677,-.9979,0;1.8453,2.9163,0;-2.1595,-3.5038,0;2.8483,-.7881,0;-.211,6.8859,0;-.8221,7.1593,0;-1.6974,6.9735,0;-2.1464,6.4784,0;-1.4041,-7.1463,0;-2.0466,-7.1465,0;-2.7679,-6.7314,0;-3.0894,-6.1744,0;-1.0917,4.6383,0;-.4367,4.7764,0;.235,6.1077,0;-2.8646,-1.004,0;-2.8632,-2.004,0;-3.3639,-1.5047,0;-2.2349,1.9969,0;-3.2349,1.9955,0;-2.7356,2.4962,0;-.3639,-1.5005,0;-1.8632,-2.0026,0;.8437,4.0372,0;-1.4327,-.252,0;
Duplicates	DB16347
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16347.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16347.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16347.sdf