CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07421_t0 (6867)

Formula C₁₈H₁₆F₃N₃O₅

MW 411.34

InChIKey INVUBEGZQHQAMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.53318

PSA 135.17

MR 95.5018

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.21277

PM7_Total_Energy_ev -5855.69902

PM7_Electronic_Energy_ev -40910.18041

PM7_Dipole_Debye 10.68982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 399.16

PM7_COSMO_Volue_cubic_ang 446.91

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -5.4205

PM7_Electronigativity_ev 5.4205

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 3.6091168468247146

OPENEYE_Name 4-[[(1~{R},2~{S})-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino]-2-(trifluoromethyl)benzonitrile

SMILES C(#N)c1ccc(cc1C(F)(F)F)NC(C(C)(COc2ccc(cc2)[N+](=O)[O-])O)O

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)N[C@@H]([C@](COc1ccc(cc1)[N](=O)O)(O)C)O

InChI 1/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3

InChI_3D 1S/C18H17F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3,(H,27,28)/t16-,17+/m1/s1

AuxInfo 1/0/N:14,2,3,4,5,6,7,8,1,15,9,11,12,13,10,16,18,17,27,28,29,19,20,21,24,25,22,23,26/E:(4,5)(6,7)(19,20,21)(27,28)/CRV:24.5/rA:45cCCCCCCCCCCCCCCCCCCNNN+O-OOOOFFFHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s1s2;s8d9;s3d8;s4d5;s6d7;;;;s10;s14s15s16;t1;s11s16;s12;s21;d21;s16;s18;s13s15;s17;s17;s17;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s20;s24;s25;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;-2.5966,7.5233,0;-4.3316,7.5233,0;-2.5966,6.5181,0;-4.3316,6.5181,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-3.4641,8.0208,0;-3.4641,6.0104,0;-2.2321,3.1444,0;-2.5981,4.5104,0;-.866,3.5104,0;1.7328,-.0038,0;-1.7321,4.0104,0;0,-2,0;0,3.0104,0;-3.4641,9.0208,0;-4.3301,9.5208,0;-2.5981,9.5208,0;-.366,4.3764,0;-1.2321,4.8764,0;-3.4641,5.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;-1.3012,1.7514,0;-2.164,7.7739,0;-4.7643,7.7739,0;-2.1629,6.2694,0;-4.7654,6.2694,0;1.3012,1.7514,0;-1.799,2.8944,0;-2.6651,3.3944,0;-2.4821,2.7114,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.116,3.0774,0;.433,3.2604,0;.134,4.3764,0;-1.4821,5.3094,0;

Duplicates DB07421_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07421_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07421_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07421_t0.sdf

Formula	C₁₈H₁₆F₃N₃O₅
MW	411.34
InChIKey	INVUBEGZQHQAMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.53318
PSA	135.17
MR	95.5018
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.21277
PM7_Total_Energy_ev	-5855.69902
PM7_Electronic_Energy_ev	-40910.18041
PM7_Dipole_Debye	10.68982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	399.16
PM7_COSMO_Volue_cubic_ang	446.91
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-5.4205
PM7_Electronigativity_ev	5.4205
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	3.6091168468247146
OPENEYE_Name	4-[[(1~{R},2~{S})-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino]-2-(trifluoromethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1C(F)(F)F)NC(C(C)(COc2ccc(cc2)[N+](=O)[O-])O)O
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)N[C@@H]([C@](COc1ccc(cc1)[N](=O)O)(O)C)O
InChI	1/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3
InChI_3D	1S/C18H17F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3,(H,27,28)/t16-,17+/m1/s1
AuxInfo	1/0/N:14,2,3,4,5,6,7,8,1,15,9,11,12,13,10,16,18,17,27,28,29,19,20,21,24,25,22,23,26/E:(4,5)(6,7)(19,20,21)(27,28)/CRV:24.5/rA:45cCCCCCCCCCCCCCCCCCCNNN+O-OOOOFFFHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s1s2;s8d9;s3d8;s4d5;s6d7;;;;s10;s14s15s16;t1;s11s16;s12;s21;d21;s16;s18;s13s15;s17;s17;s17;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s20;s24;s25;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;-2.5966,7.5233,0;-4.3316,7.5233,0;-2.5966,6.5181,0;-4.3316,6.5181,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-3.4641,8.0208,0;-3.4641,6.0104,0;-2.2321,3.1444,0;-2.5981,4.5104,0;-.866,3.5104,0;1.7328,-.0038,0;-1.7321,4.0104,0;0,-2,0;0,3.0104,0;-3.4641,9.0208,0;-4.3301,9.5208,0;-2.5981,9.5208,0;-.366,4.3764,0;-1.2321,4.8764,0;-3.4641,5.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;-1.3012,1.7514,0;-2.164,7.7739,0;-4.7643,7.7739,0;-2.1629,6.2694,0;-4.7654,6.2694,0;1.3012,1.7514,0;-1.799,2.8944,0;-2.6651,3.3944,0;-2.4821,2.7114,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.116,3.0774,0;.433,3.2604,0;.134,4.3764,0;-1.4821,5.3094,0;
Duplicates	DB07421_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07421_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07421_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07421_t0.sdf