CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14019_s0 (11764)

Formula C₃₁H₃₅F₆N₄O₅P

MW 688.61

InChIKey HZIYEEMJNBKMJH-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.3

logP 6.3924

PSA 113.01

MR 172.037

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -485.38422

PM7_Total_Energy_ev -9473.39236

PM7_Electronic_Energy_ev -89759.5974

PM7_Dipole_Debye 17.5362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.188

PM7_LUMO_Energy_ev -1.649

PM7_COSMO_Area_square_ang 603.53

PM7_COSMO_Volue_cubic_ang 767.76

PM7_Electron_Affinity_ev 1.649

PM7_Ionization_Energy_ev 8.188

PM7_Energy_Gap_ev 6.539

PM7_Global_Hardness_ev 3.2695

PM7_Global_Softness_ev 0.3058571647040832

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -0.817375

PM7_Electrophilicity_ev 3.699593554060254

OPENEYE_Name [4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-propanoyl]-methyl-amino]-4-(o-tolyl)-2-pyridyl]-1-methyl-piperazin-1-ium-1-yl]methyl hydrogen phosphate

SMILES c1ccc(c(c1)c2cc(ncc2N(C(=O)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)(C)C)C)N4CC[N+](CC4)(C)COP(=O)([O-])O)C

Canonical_SMILES O=C(C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)N(c1cnc(cc1c1ccccc1C)N1CC[N+](CC1)(C)COP(=O)(O)O)C

InChI 1/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)/f/h43H

InChI_3D 1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)/p+1

AuxInfo 1/1/N:23,24,25,26,27,2,1,4,3,19,20,21,22,6,7,8,5,9,28,12,13,14,15,10,11,16,17,18,29,30,31,41,42,43,44,45,46,32,34,33,35,37,36,38,39,40,47/E:(2,3)(10,11)(12,13)(14,15)(22,23)(30,31)(32,33,34,35,36,37)(43,44,45)/F:23,24,25,26,27,2,1,4,3,19,20,21,22,6,7,8,5,9,28,12,13,14,15,10,11,16,17,18,29,30,31,41,42,43,44,45,46,32,34,33,35,37,39,36,38,40,47/E:(2,3)(10,11)(12,13)(14,15)(22,23)(30,31)(32,33,34,35,36,37)(44,45)/CRV:41+1,43-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOFFFFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d3;d5s10;d4s10;d6s7;s6d8;d7s8;d9s11;s5;;;;s19;s20;s12;;;;;;s13s18s24s25;s14;s15;s9d17;s17s19s20;s16s18s26;s21s22s27s28;;d18;;;s28;s30;s30;s30;s31;s31;s31;s36d38s39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s39;/rC:.8721,-3.2501,0;.0089,-3.7551,0;.872,-2.25,0;-.8631,-3.2551,0;-.8675,.4975,0;4.7599,-3.7582,0;5.6319,-2.2581,0;6.495,-3.7631,0;.8675,1.5027,0;0,-1.75,0;;-.872,-2.25,0;4.7599,-2.7582,0;5.623,-4.2632,0;6.5039,-2.758,0;.8675,.4975,0;-.8675,1.5027,0;2.3803,-1.3797,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-1.7395,-1.7526,0;2.7444,-2.7463,0;3.7469,-1.0157,0;3.2485,.119,0;-4.0791,4.6439,0;-5.2007,2.6878,0;3.2456,-1.881,0;5.6187,-5.2632,0;7.3713,-2.2606,0;0,2.0104,0;-1.735,2.0001,0;2.3818,-.3797,0;-3.4788,3.0001,0;-7.3471,3.3149,0;1.5136,-1.8784,0;-6.9902,1.347,0;-8.1526,2.1525,0;-6.1847,2.5094,0;6.6187,-5.2676,0;4.6187,-5.2589,0;5.6143,-6.2632,0;6.8739,-1.3931,0;7.8688,-3.128,0;8.2388,-1.7631,0;-7.1686,2.3309,0;1.3058,-3.4988,0;.0111,-4.2551,0;1.3046,-1.9994,0;-1.2946,-3.5077,0;-1.3001,.2469,0;4.3262,-4.0069,0;5.6319,-1.7581,0;6.9266,-4.0157,0;1.3012,1.7514,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;-1.4907,-1.3188,0;-1.9882,-2.1863,0;-2.1732,-1.5038,0;3.177,-2.9969,0;2.3117,-2.4956,0;2.4937,-3.1789,0;3.3142,-.765,0;3.9975,-.583,0;4.1795,-1.2663,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;-3.6094,4.8154,0;-4.5487,4.4725,0;-4.2505,5.1136,0;-5.29,3.1798,0;-5.1115,2.1958,0;-8.4759,2.5339,0;

Duplicates DB14019_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14019_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14019_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14019_s0.sdf

Formula	C₃₁H₃₅F₆N₄O₅P
MW	688.61
InChIKey	HZIYEEMJNBKMJH-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.3
logP	6.3924
PSA	113.01
MR	172.037
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-485.38422
PM7_Total_Energy_ev	-9473.39236
PM7_Electronic_Energy_ev	-89759.5974
PM7_Dipole_Debye	17.5362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.188
PM7_LUMO_Energy_ev	-1.649
PM7_COSMO_Area_square_ang	603.53
PM7_COSMO_Volue_cubic_ang	767.76
PM7_Electron_Affinity_ev	1.649
PM7_Ionization_Energy_ev	8.188
PM7_Energy_Gap_ev	6.539
PM7_Global_Hardness_ev	3.2695
PM7_Global_Softness_ev	0.3058571647040832
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-0.817375
PM7_Electrophilicity_ev	3.699593554060254
OPENEYE_Name	[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-propanoyl]-methyl-amino]-4-(o-tolyl)-2-pyridyl]-1-methyl-piperazin-1-ium-1-yl]methyl hydrogen phosphate
SMILES	c1ccc(c(c1)c2cc(ncc2N(C(=O)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)(C)C)C)N4CC[N+](CC4)(C)COP(=O)([O-])O)C
Canonical_SMILES	O=C(C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)N(c1cnc(cc1c1ccccc1C)N1CC[N+](CC1)(C)COP(=O)(O)O)C
InChI	1/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)/f/h43H
InChI_3D	1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)/p+1
AuxInfo	1/1/N:23,24,25,26,27,2,1,4,3,19,20,21,22,6,7,8,5,9,28,12,13,14,15,10,11,16,17,18,29,30,31,41,42,43,44,45,46,32,34,33,35,37,36,38,39,40,47/E:(2,3)(10,11)(12,13)(14,15)(22,23)(30,31)(32,33,34,35,36,37)(43,44,45)/F:23,24,25,26,27,2,1,4,3,19,20,21,22,6,7,8,5,9,28,12,13,14,15,10,11,16,17,18,29,30,31,41,42,43,44,45,46,32,34,33,35,37,39,36,38,40,47/E:(2,3)(10,11)(12,13)(14,15)(22,23)(30,31)(32,33,34,35,36,37)(44,45)/CRV:41+1,43-1/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOFFFFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d3;d5s10;d4s10;d6s7;s6d8;d7s8;d9s11;s5;;;;s19;s20;s12;;;;;;s13s18s24s25;s14;s15;s9d17;s17s19s20;s16s18s26;s21s22s27s28;;d18;;;s28;s30;s30;s30;s31;s31;s31;s36d38s39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s39;/rC:.8721,-3.2501,0;.0089,-3.7551,0;.872,-2.25,0;-.8631,-3.2551,0;-.8675,.4975,0;4.7599,-3.7582,0;5.6319,-2.2581,0;6.495,-3.7631,0;.8675,1.5027,0;0,-1.75,0;;-.872,-2.25,0;4.7599,-2.7582,0;5.623,-4.2632,0;6.5039,-2.758,0;.8675,.4975,0;-.8675,1.5027,0;2.3803,-1.3797,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-1.7395,-1.7526,0;2.7444,-2.7463,0;3.7469,-1.0157,0;3.2485,.119,0;-4.0791,4.6439,0;-5.2007,2.6878,0;3.2456,-1.881,0;5.6187,-5.2632,0;7.3713,-2.2606,0;0,2.0104,0;-1.735,2.0001,0;2.3818,-.3797,0;-3.4788,3.0001,0;-7.3471,3.3149,0;1.5136,-1.8784,0;-6.9902,1.347,0;-8.1526,2.1525,0;-6.1847,2.5094,0;6.6187,-5.2676,0;4.6187,-5.2589,0;5.6143,-6.2632,0;6.8739,-1.3931,0;7.8688,-3.128,0;8.2388,-1.7631,0;-7.1686,2.3309,0;1.3058,-3.4988,0;.0111,-4.2551,0;1.3046,-1.9994,0;-1.2946,-3.5077,0;-1.3001,.2469,0;4.3262,-4.0069,0;5.6319,-1.7581,0;6.9266,-4.0157,0;1.3012,1.7514,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;-1.4907,-1.3188,0;-1.9882,-2.1863,0;-2.1732,-1.5038,0;3.177,-2.9969,0;2.3117,-2.4956,0;2.4937,-3.1789,0;3.3142,-.765,0;3.9975,-.583,0;4.1795,-1.2663,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;-3.6094,4.8154,0;-4.5487,4.4725,0;-4.2505,5.1136,0;-5.29,3.1798,0;-5.1115,2.1958,0;-8.4759,2.5339,0;
Duplicates	DB14019_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14019_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14019_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14019_s0.sdf