CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01761_p0 (1994)

Formula C₂₈H₂₉F₃N₆

MW 506.58

InChIKey QICPQLFMWYQJGX-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.47

logP 6.6048

PSA 67.66

MR 142.349

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.88664

PM7_Total_Energy_ev -6344.53608

PM7_Electronic_Energy_ev -60822.30309

PM7_Dipole_Debye 3.82279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 462.04

PM7_COSMO_Volue_cubic_ang 609.93

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 2.7586935802321406

OPENEYE_Name 4-[3-methyl-2-(4-piperidyl)-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-~{N}-[(1~{S})-1-phenylethyl]pyrimidin-2-amine

SMILES c1ccc(cc1)C(C)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F

Canonical_SMILES Cn1c(nc(c1c1ccnc(n1)N[C@H](c1ccccc1)C)c1cccc(c1)C(F)(F)F)C1CCNCC1

InChI 1/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/f/h34H

InChI_3D 1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,4,6,7,5,8,20,21,9,22,23,11,10,27,13,24,12,14,15,16,17,18,19,28,35,36,37,33,29,34,31,30,32/E:(4,5)(7,8)(11,12)(14,15)(29,30,31)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;s5d10;d6s7;d8s10;s9;s12;s15d16;;;;;s20;s21;s18s20s21;;;s13s25;s14;s11d19;s16d18;d15s19;s17s18s26;s22s23;s19s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s33;s34;/rC:6.3655,2.4917,0;5.8655,1.6257,0;5.8706,3.3607,0;3.7856,-1.2293,0;2.8364,-1.5441,0;4.8603,1.6286,0;4.8654,3.3636,0;4.5347,-1.8995,0;;3.3779,-3.1925,0;0,1.0051,0;2.6287,-2.5223,0;4.3551,2.4975,0;4.3347,-2.8846,0;.8674,-.4976,0;1.6782,-2.8329,0;.8674,-2.2476,0;.3675,-3.7881,0;1.7348,1.0051,0;-1.489,-5.7631,0;.2417,-5.6408,0;-1.4181,-6.7658,0;.3126,-6.6435,0;-.6587,-5.2057,0;1.6052,2.5055,0;-.8943,-2.523,0;2.6052,2.5026,0;5.0799,-3.5513,0;.8674,1.5126,0;1.3691,-3.7854,0;1.7348,0,0;.0564,-2.8331,0;-.517,-7.2111,0;2.6023,1.5026,0;5.7467,-2.8061,0;4.4132,-4.2966,0;5.8252,-4.2181,0;6.8655,2.4903,0;6.1149,1.1923,0;6.1224,3.7926,0;3.8873,-.7397,0;2.4638,-1.2107,0;4.6104,1.1955,0;4.6179,3.798,0;5.0093,-1.7421,0;-.4327,-.2506,0;3.274,-3.6816,0;-.4337,1.2538,0;-1.6918,-5.3061,0;-1.9741,-5.8839,0;.7391,-5.6922,0;.3783,-5.1598,0;-1.9153,-6.7129,0;-1.5574,-7.246,0;.5181,-7.0993,0;.7974,-6.5212,0;-1.0059,-4.8459,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;-1.0494,-2.9983,0;-.7393,-2.0476,0;-1.3697,-2.3679,0;2.6066,3.0026,0;-.4817,-7.7098,0;3.0346,1.2513,0;

Duplicates DB01761_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01761_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01761_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01761_p0.sdf

Formula	C₂₈H₂₉F₃N₆
MW	506.58
InChIKey	QICPQLFMWYQJGX-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.47
logP	6.6048
PSA	67.66
MR	142.349
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.88664
PM7_Total_Energy_ev	-6344.53608
PM7_Electronic_Energy_ev	-60822.30309
PM7_Dipole_Debye	3.82279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	462.04
PM7_COSMO_Volue_cubic_ang	609.93
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	2.7586935802321406
OPENEYE_Name	4-[3-methyl-2-(4-piperidyl)-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-~{N}-[(1~{S})-1-phenylethyl]pyrimidin-2-amine
SMILES	c1ccc(cc1)C(C)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F
Canonical_SMILES	Cn1c(nc(c1c1ccnc(n1)N[C@H](c1ccccc1)C)c1cccc(c1)C(F)(F)F)C1CCNCC1
InChI	1/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/f/h34H
InChI_3D	1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,4,6,7,5,8,20,21,9,22,23,11,10,27,13,24,12,14,15,16,17,18,19,28,35,36,37,33,29,34,31,30,32/E:(4,5)(7,8)(11,12)(14,15)(29,30,31)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;d9;s5d10;d6s7;d8s10;s9;s12;s15d16;;;;;s20;s21;s18s20s21;;;s13s25;s14;s11d19;s16d18;d15s19;s17s18s26;s22s23;s19s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s33;s34;/rC:6.3655,2.4917,0;5.8655,1.6257,0;5.8706,3.3607,0;3.7856,-1.2293,0;2.8364,-1.5441,0;4.8603,1.6286,0;4.8654,3.3636,0;4.5347,-1.8995,0;;3.3779,-3.1925,0;0,1.0051,0;2.6287,-2.5223,0;4.3551,2.4975,0;4.3347,-2.8846,0;.8674,-.4976,0;1.6782,-2.8329,0;.8674,-2.2476,0;.3675,-3.7881,0;1.7348,1.0051,0;-1.489,-5.7631,0;.2417,-5.6408,0;-1.4181,-6.7658,0;.3126,-6.6435,0;-.6587,-5.2057,0;1.6052,2.5055,0;-.8943,-2.523,0;2.6052,2.5026,0;5.0799,-3.5513,0;.8674,1.5126,0;1.3691,-3.7854,0;1.7348,0,0;.0564,-2.8331,0;-.517,-7.2111,0;2.6023,1.5026,0;5.7467,-2.8061,0;4.4132,-4.2966,0;5.8252,-4.2181,0;6.8655,2.4903,0;6.1149,1.1923,0;6.1224,3.7926,0;3.8873,-.7397,0;2.4638,-1.2107,0;4.6104,1.1955,0;4.6179,3.798,0;5.0093,-1.7421,0;-.4327,-.2506,0;3.274,-3.6816,0;-.4337,1.2538,0;-1.6918,-5.3061,0;-1.9741,-5.8839,0;.7391,-5.6922,0;.3783,-5.1598,0;-1.9153,-6.7129,0;-1.5574,-7.246,0;.5181,-7.0993,0;.7974,-6.5212,0;-1.0059,-4.8459,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;-1.0494,-2.9983,0;-.7393,-2.0476,0;-1.3697,-2.3679,0;2.6066,3.0026,0;-.4817,-7.7098,0;3.0346,1.2513,0;
Duplicates	DB01761_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01761_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01761_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01761_p0.sdf