CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02651 (2933)

Formula C₂₉H₂₃F₆N₃O₆P₂

MW 685.46

InChIKey BTAGTGWPDROBMG-GAGCXZLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.56

logP 6.3925

PSA 165.39

MR 153.54

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -519.49961

PM7_Total_Energy_ev -9351.39917

PM7_Electronic_Energy_ev -85511.36088

PM7_Dipole_Debye 4.24995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 532.85

PM7_COSMO_Volue_cubic_ang 726.14

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -5.3005

PM7_Electronigativity_ev 5.3005

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 3.308832911317866

OPENEYE_Name [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid

SMILES c1ccc2c(c1)nnn2C(c3ccc(c(c3)F)F)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)Cc5ccc(cc5)C(F)(F)P(=O)(O)O

Canonical_SMILES Fc1ccc(cc1F)C(n1nnc2c1cccc2)(Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccc(cc1)C(P(=O)(O)O)(F)F

InChI 1/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)/f/h39-40,42-43H

InChI_3D 1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)

AuxInfo 1/1/N:1,2,12,13,3,4,5,6,7,8,9,10,11,14,15,25,26,16,17,18,19,20,23,24,21,22,27,28,29,39,40,41,42,43,44,30,31,32,33,35,36,34,37,38,45,46/E:(5,6,7,8)(9,10,11,12)(16,17)(18,19)(20,21)(28,29)(32,33,34,35)(39,40,41,42,43,44)(45,46)/gE:(1,2)/F:1,2,12,13,3,4,5,6,7,8,9,10,11,14,15,25,26,16,17,18,19,20,23,24,21,22,27,28,29,39,40,41,42,43,44,30,31,32,35,36,33,37,38,34,45,46/E:(5,6,7,8)(9,10,11,12)(16,17)(18,19)(20,21)(28,29)(32,33,34,35)(39,40,42,43)(41,44)(45,46)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFFFFPPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1;s2;d11;;s3d4;s5d6;s7d8;s9d10;s11d15;d12;d13s21;s14;s15d23;s16;s17;s20s25s26;s18;s19;s21;d30;s22s27s31;;;;;;;s23;s24;s28;s28;s29;s29;s28d33s35s36;s29d34s37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s35;s36;s37;s38;/rC:;0,1.0058,0;5.878,3.0343,0;5.3418,1.3842,0;-.122,3.1597,0;.4142,4.8098,0;6.834,2.7237,0;6.2978,1.0736,0;-1.078,3.4704,0;-.5418,5.1205,0;3.1074,5.3896,0;.868,-.4979,0;.868,1.5137,0;3.4123,6.342,0;4.7584,4.8558,0;5.1367,2.363,0;.6193,3.831,0;7.0487,1.7417,0;-1.2927,4.4523,0;3.7755,4.6455,0;1.736,-.0013,0;1.736,1.0058,0;4.3953,6.5524,0;5.0733,5.8104,0;4.1857,2.6721,0;2.2836,3.2902,0;3.2346,2.9811,0;7.9998,1.4327,0;-2.2438,4.7614,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;9.2599,2.0747,0;-3.5039,4.1194,0;8.6418,.1726,0;9.9018,.8146,0;-2.8858,6.0215,0;-4.1459,5.3795,0;4.7001,7.5048,0;6.0512,6.0197,0;8.3088,2.3837,0;7.6907,.4816,0;-2.5528,3.8103,0;-1.9347,5.7124,0;8.9508,1.1236,0;-3.1948,5.0704,0;-.4327,-.2506,0;-.4337,1.2545,0;5.7733,3.5232,0;4.9697,1.0502,0;-.0173,2.6708,0;.7863,5.1438,0;7.2046,3.0593,0;6.4003,.5842,0;-1.4486,3.1347,0;-.6443,5.6098,0;2.6185,5.285,0;.8677,-.9979,0;.868,2.0137,0;3.0767,6.7126,0;5.0924,4.4838,0;4.0312,2.1966,0;4.3402,3.1476,0;2.4381,3.7657,0;2.1291,2.8147,0;8.9763,-.199,0;10.2734,1.1491,0;-3.2203,6.3931,0;-4.5174,5.0449,0;

Duplicates DB02651

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02651.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02651.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02651.sdf

Formula	C₂₉H₂₃F₆N₃O₆P₂
MW	685.46
InChIKey	BTAGTGWPDROBMG-GAGCXZLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.56
logP	6.3925
PSA	165.39
MR	153.54
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-519.49961
PM7_Total_Energy_ev	-9351.39917
PM7_Electronic_Energy_ev	-85511.36088
PM7_Dipole_Debye	4.24995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	532.85
PM7_COSMO_Volue_cubic_ang	726.14
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-5.3005
PM7_Electronigativity_ev	5.3005
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	3.308832911317866
OPENEYE_Name	[[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid
SMILES	c1ccc2c(c1)nnn2C(c3ccc(c(c3)F)F)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)Cc5ccc(cc5)C(F)(F)P(=O)(O)O
Canonical_SMILES	Fc1ccc(cc1F)C(n1nnc2c1cccc2)(Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccc(cc1)C(P(=O)(O)O)(F)F
InChI	1/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)/f/h39-40,42-43H
InChI_3D	1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)
AuxInfo	1/1/N:1,2,12,13,3,4,5,6,7,8,9,10,11,14,15,25,26,16,17,18,19,20,23,24,21,22,27,28,29,39,40,41,42,43,44,30,31,32,33,35,36,34,37,38,45,46/E:(5,6,7,8)(9,10,11,12)(16,17)(18,19)(20,21)(28,29)(32,33,34,35)(39,40,41,42,43,44)(45,46)/gE:(1,2)/F:1,2,12,13,3,4,5,6,7,8,9,10,11,14,15,25,26,16,17,18,19,20,23,24,21,22,27,28,29,39,40,41,42,43,44,30,31,32,35,36,33,37,38,34,45,46/E:(5,6,7,8)(9,10,11,12)(16,17)(18,19)(20,21)(28,29)(32,33,34,35)(39,40,42,43)(41,44)(45,46)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFFFFPPHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1;s2;d11;;s3d4;s5d6;s7d8;s9d10;s11d15;d12;d13s21;s14;s15d23;s16;s17;s20s25s26;s18;s19;s21;d30;s22s27s31;;;;;;;s23;s24;s28;s28;s29;s29;s28d33s35s36;s29d34s37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s35;s36;s37;s38;/rC:;0,1.0058,0;5.878,3.0343,0;5.3418,1.3842,0;-.122,3.1597,0;.4142,4.8098,0;6.834,2.7237,0;6.2978,1.0736,0;-1.078,3.4704,0;-.5418,5.1205,0;3.1074,5.3896,0;.868,-.4979,0;.868,1.5137,0;3.4123,6.342,0;4.7584,4.8558,0;5.1367,2.363,0;.6193,3.831,0;7.0487,1.7417,0;-1.2927,4.4523,0;3.7755,4.6455,0;1.736,-.0013,0;1.736,1.0058,0;4.3953,6.5524,0;5.0733,5.8104,0;4.1857,2.6721,0;2.2836,3.2902,0;3.2346,2.9811,0;7.9998,1.4327,0;-2.2438,4.7614,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;9.2599,2.0747,0;-3.5039,4.1194,0;8.6418,.1726,0;9.9018,.8146,0;-2.8858,6.0215,0;-4.1459,5.3795,0;4.7001,7.5048,0;6.0512,6.0197,0;8.3088,2.3837,0;7.6907,.4816,0;-2.5528,3.8103,0;-1.9347,5.7124,0;8.9508,1.1236,0;-3.1948,5.0704,0;-.4327,-.2506,0;-.4337,1.2545,0;5.7733,3.5232,0;4.9697,1.0502,0;-.0173,2.6708,0;.7863,5.1438,0;7.2046,3.0593,0;6.4003,.5842,0;-1.4486,3.1347,0;-.6443,5.6098,0;2.6185,5.285,0;.8677,-.9979,0;.868,2.0137,0;3.0767,6.7126,0;5.0924,4.4838,0;4.0312,2.1966,0;4.3402,3.1476,0;2.4381,3.7657,0;2.1291,2.8147,0;8.9763,-.199,0;10.2734,1.1491,0;-3.2203,6.3931,0;-4.5174,5.0449,0;
Duplicates	DB02651
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02651.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02651.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02651.sdf