CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06717_p0_t0 (6045)

Formula C₂₃H₂₂F₇N₄O₆P

MW 614.42

InChIKey BARDROPHSZEBKC-AKSBEAQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.85

logP 4.3042

PSA 139.72

MR 129.901

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -555.5406

PM7_Total_Energy_ev -9075.54433

PM7_Electronic_Energy_ev -77537.66237

PM7_Dipole_Debye 4.20938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 496.4

PM7_COSMO_Volue_cubic_ang 633.32

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -5.4515

PM7_Electronigativity_ev 5.4515

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 3.880252284893589

OPENEYE_Name [5-[[(2~{R},3~{S},4~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-3-oxo-1~{H}-1,2,4-triazol-2-yl]phosphonic acid

SMILES c1cc(ccc1C2C(OCCN2Cc3nc(=O)n([nH]3)P(=O)(O)O)OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)F

Canonical_SMILES Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1nc(=O)n([nH]1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/f/h32,36-37H

InChI_3D 1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,15,16,5,6,7,20,21,8,9,10,11,12,13,17,18,14,22,23,34,35,36,37,38,39,40,24,25,27,26,28,29,31,32,30,33,41/E:(2,3)(4,5)(8,9)(15,16)(22,23)(25,26,27,28,29,30)(36,37,38)/F:19,1,2,3,4,15,16,5,6,7,20,21,8,9,10,11,12,13,17,18,14,22,23,34,35,36,37,38,39,40,24,25,27,26,28,31,32,29,30,33,41/E:(2,3)(4,5)(8,9)(15,16)(22,23)(25,26,27,28,29,30)(36,37)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFFFFFPHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;;s15;s8;s17;;s13;s9s19;s10;s11;d13s14;s13;s14s25;s15s17s20;d14;;s16s18;;;s18s21;s12;s22;s22;s22;s23;s23;s23;s26d29s31s32;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s25;s31;s32;/rC:3.7989,1.2426,0;4.0985,-.4663,0;4.789,1.4162,0;5.0886,-.2927,0;4.0167,4.6952,0;2.3895,5.2975,0;3.7245,6.4055,0;3.4587,.3022,0;3.0314,4.524,0;4.3665,5.632,0;2.7327,6.2422,0;5.4389,.6494,0;.8675,-2.4975,0;1.3681,-4.0357,0;;0,1.0052,0;1.735,0,0;1.735,1.0052,0;1.4881,3.2276,0;.8675,-1.4975,0;2.4264,2.8819,0;5.3525,5.7989,0;2.0941,7.0117,0;1.6784,-3.0852,0;.0565,-3.0852,0;.3677,-4.0404,0;.8675,-.4975,0;1.9572,-4.8438,0;.5928,-5.4366,0;.8675,1.5129,0;-1.0285,-4.2655,0;-.8034,-5.6616,0;2.0807,1.9435,0;6.4239,.8221,0;5.1856,6.7849,0;5.5194,4.813,0;6.3384,5.9659,0;1.3246,6.373,0;2.8636,7.6503,0;1.4554,7.7812,0;-.2178,-4.851,0;3.4773,1.6255,0;3.9264,-.9358,0;4.9591,1.8864,0;5.4085,-.677,0;4.336,4.3104,0;1.8968,5.2118,0;3.8994,6.8739,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;2.2272,.9174,0;1.6609,3.6968,0;1.3152,2.7584,0;1.0189,3.4005,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8956,2.709,0;-.419,-2.9306,0;-1.4847,-4.4701,0;-.5988,-6.1179,0;

Duplicates DB06717_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06717_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06717_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06717_p0_t0.sdf

Formula	C₂₃H₂₂F₇N₄O₆P
MW	614.42
InChIKey	BARDROPHSZEBKC-AKSBEAQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.85
logP	4.3042
PSA	139.72
MR	129.901
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-555.5406
PM7_Total_Energy_ev	-9075.54433
PM7_Electronic_Energy_ev	-77537.66237
PM7_Dipole_Debye	4.20938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	496.4
PM7_COSMO_Volue_cubic_ang	633.32
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-5.4515
PM7_Electronigativity_ev	5.4515
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	3.880252284893589
OPENEYE_Name	[5-[[(2~{R},3~{S},4~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-3-oxo-1~{H}-1,2,4-triazol-2-yl]phosphonic acid
SMILES	c1cc(ccc1C2C(OCCN2Cc3nc(=O)n([nH]3)P(=O)(O)O)OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)F
Canonical_SMILES	Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1nc(=O)n([nH]1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/f/h32,36-37H
InChI_3D	1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,15,16,5,6,7,20,21,8,9,10,11,12,13,17,18,14,22,23,34,35,36,37,38,39,40,24,25,27,26,28,29,31,32,30,33,41/E:(2,3)(4,5)(8,9)(15,16)(22,23)(25,26,27,28,29,30)(36,37,38)/F:19,1,2,3,4,15,16,5,6,7,20,21,8,9,10,11,12,13,17,18,14,22,23,34,35,36,37,38,39,40,24,25,27,26,28,31,32,29,30,33,41/E:(2,3)(4,5)(8,9)(15,16)(22,23)(25,26,27,28,29,30)(36,37)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFFFFFPHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;;s15;s8;s17;;s13;s9s19;s10;s11;d13s14;s13;s14s25;s15s17s20;d14;;s16s18;;;s18s21;s12;s22;s22;s22;s23;s23;s23;s26d29s31s32;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s25;s31;s32;/rC:3.7989,1.2426,0;4.0985,-.4663,0;4.789,1.4162,0;5.0886,-.2927,0;4.0167,4.6952,0;2.3895,5.2975,0;3.7245,6.4055,0;3.4587,.3022,0;3.0314,4.524,0;4.3665,5.632,0;2.7327,6.2422,0;5.4389,.6494,0;.8675,-2.4975,0;1.3681,-4.0357,0;;0,1.0052,0;1.735,0,0;1.735,1.0052,0;1.4881,3.2276,0;.8675,-1.4975,0;2.4264,2.8819,0;5.3525,5.7989,0;2.0941,7.0117,0;1.6784,-3.0852,0;.0565,-3.0852,0;.3677,-4.0404,0;.8675,-.4975,0;1.9572,-4.8438,0;.5928,-5.4366,0;.8675,1.5129,0;-1.0285,-4.2655,0;-.8034,-5.6616,0;2.0807,1.9435,0;6.4239,.8221,0;5.1856,6.7849,0;5.5194,4.813,0;6.3384,5.9659,0;1.3246,6.373,0;2.8636,7.6503,0;1.4554,7.7812,0;-.2178,-4.851,0;3.4773,1.6255,0;3.9264,-.9358,0;4.9591,1.8864,0;5.4085,-.677,0;4.336,4.3104,0;1.8968,5.2118,0;3.8994,6.8739,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;2.2272,.9174,0;1.6609,3.6968,0;1.3152,2.7584,0;1.0189,3.4005,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8956,2.709,0;-.419,-2.9306,0;-1.4847,-4.4701,0;-.5988,-6.1179,0;
Duplicates	DB06717_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06717_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06717_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06717_p0_t0.sdf