CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11883 (9608)

Formula C₁₇H₁₆BrF₃N₄O

MW 429.24

InChIKey JYILLRHXRVTRSH-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.7922

PSA 57.26

MR 98.6054

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.31029

PM7_Total_Energy_ev -4964.09232

PM7_Electronic_Energy_ev -33304.30167

PM7_Dipole_Debye 7.03322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 380.2

PM7_COSMO_Volue_cubic_ang 419.9

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.678581590335377

OPENEYE_Name 1-(2-bromophenyl)-3-[(3~{R})-1-[5-(trifluoromethyl)-2-pyridyl]pyrrolidin-3-yl]urea

SMILES c1ccc(c(c1)NC(=O)NC2CCN(C2)c3ccc(cn3)C(F)(F)F)Br

Canonical_SMILES O=C(Nc1ccccc1Br)N[C@@H]1CCN(C1)c1ccc(cn1)C(F)(F)F

InChI 1/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/f/h23-24H

InChI_3D 1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1

AuxInfo 1/1/N:2,1,5,4,3,6,13,14,7,15,8,16,10,9,11,12,17,26,23,24,25,18,21,20,19,22/E:(19,20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNNNOFFFBrHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;;;s13;;s13s15;s8;s7d11;s11s14s15;s9s12;s12s16;d12;s17;s17;s17;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s20;s21;/rC:-8.4042,1.8736,0;-9.0778,1.1345,0;;-7.4261,1.6654,0;-8.7702,.1775,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-7.1185,.7085,0;-7.789,-.0404,0;-.8675,1.5027,0;-5.4711,1.2434,0;-2.8222,3.2036,0;-1.8444,2.9945,0;-2.6523,1.5906,0;-3.3218,2.3356,0;1.7328,-.0038,0;0,2.0104,0;-1.735,2.0001,0;-6.1404,.5004,0;-4.493,1.0353,0;-5.7799,2.1945,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-7.4829,-.9924,0;-8.5572,2.3496,0;-9.5664,1.2407,0;0,-.5,0;-7.0909,2.0364,0;-9.107,-.192,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2791,3.4067,0;-2.6676,3.6791,0;-1.7926,3.4918,0;-1.3444,2.996,0;-2.4022,1.1577,0;-3.0569,1.2968,0;-3.7264,2.6292,0;-5.9859,.0248,0;-4.3386,.5597,0;

Duplicates DB11883

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11883.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11883.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11883.sdf

Formula	C₁₇H₁₆BrF₃N₄O
MW	429.24
InChIKey	JYILLRHXRVTRSH-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.7922
PSA	57.26
MR	98.6054
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.31029
PM7_Total_Energy_ev	-4964.09232
PM7_Electronic_Energy_ev	-33304.30167
PM7_Dipole_Debye	7.03322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	380.2
PM7_COSMO_Volue_cubic_ang	419.9
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.678581590335377
OPENEYE_Name	1-(2-bromophenyl)-3-[(3~{R})-1-[5-(trifluoromethyl)-2-pyridyl]pyrrolidin-3-yl]urea
SMILES	c1ccc(c(c1)NC(=O)NC2CCN(C2)c3ccc(cn3)C(F)(F)F)Br
Canonical_SMILES	O=C(Nc1ccccc1Br)N[C@@H]1CCN(C1)c1ccc(cn1)C(F)(F)F
InChI	1/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/f/h23-24H
InChI_3D	1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1
AuxInfo	1/1/N:2,1,5,4,3,6,13,14,7,15,8,16,10,9,11,12,17,26,23,24,25,18,21,20,19,22/E:(19,20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNNNOFFFBrHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;;;s13;;s13s15;s8;s7d11;s11s14s15;s9s12;s12s16;d12;s17;s17;s17;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s20;s21;/rC:-8.4042,1.8736,0;-9.0778,1.1345,0;;-7.4261,1.6654,0;-8.7702,.1775,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-7.1185,.7085,0;-7.789,-.0404,0;-.8675,1.5027,0;-5.4711,1.2434,0;-2.8222,3.2036,0;-1.8444,2.9945,0;-2.6523,1.5906,0;-3.3218,2.3356,0;1.7328,-.0038,0;0,2.0104,0;-1.735,2.0001,0;-6.1404,.5004,0;-4.493,1.0353,0;-5.7799,2.1945,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-7.4829,-.9924,0;-8.5572,2.3496,0;-9.5664,1.2407,0;0,-.5,0;-7.0909,2.0364,0;-9.107,-.192,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2791,3.4067,0;-2.6676,3.6791,0;-1.7926,3.4918,0;-1.3444,2.996,0;-2.4022,1.1577,0;-3.0569,1.2968,0;-3.7264,2.6292,0;-5.9859,.0248,0;-4.3386,.5597,0;
Duplicates	DB11883
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11883.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11883.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11883.sdf