CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198833_p7 (2541773)

Formula C₂₆H₃₀F₃N₄O₂

MW 487.55

InChIKey OUHCEPAWVMJFQN-TVVRBSTENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 5.4547

PSA 51.8

MR 135.797

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.63513

PM7_Total_Energy_ev -6323.95862

PM7_Electronic_Energy_ev -57266.50695

PM7_Dipole_Debye 10.40936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.919

PM7_LUMO_Energy_ev -4.111

PM7_COSMO_Area_square_ang 470.64

PM7_COSMO_Volue_cubic_ang 585.15

PM7_Electron_Affinity_ev 4.111

PM7_Ionization_Energy_ev 11.919

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -8.015

PM7_Electronigativity_ev 8.015

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 8.227487832991804

OPENEYE_Name (4~{S},5~{S})-4-[(3-benzylimidazol-4-yl)methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-4-ium-2-one

SMILES c1ccc(cc1)Cn2cncc2C[NH+]3CC(=O)N(CC3CCCC)c4cccc(c4)OC(F)(F)F

Canonical_SMILES CCCC[C@H]1CN(c2cccc(c2)OC(F)(F)F)C(=O)C[N@@H+]1Cc1cncn1Cc1ccccc1

InChI 1/C26H29F3N4O2/c1-2-3-10-22-17-33(21-11-7-12-24(13-21)35-26(27,28)29)25(34)18-31(22)16-23-14-30-19-32(23)15-20-8-5-4-6-9-20/h4-9,11-14,19,22H,2-3,10,15-18H2,1H3/p+1/fC26H30F3N4O2/h31H/q+1

InChI_3D 1S/C26H29F3N4O2/c1-2-3-10-22-17-33(21-11-7-12-24(13-21)35-26(27,28)29)25(34)18-31(22)16-23-14-30-19-32(23)15-20-8-5-4-6-9-20/h4-9,11-14,19,22H,2-3,10,15-18H2,1H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:20,24,25,1,2,3,4,5,6,23,7,8,9,10,21,22,18,17,11,12,13,19,15,14,16,26,33,34,35,27,30,28,29,31,32/E:(5,6)(8,9)(27,28,29)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;d8s9;d10;;s16;;s18;;s12;s15;s19;s20;s23s24;;s10d11;s11s15s21;s13s16s18;s17s19s22;d16;s14s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:-4.0165,.1336,0;-4.4913,1.0137,0;-3.0171,.0988,0;1.7371,-2.9989,0;-3.9612,1.8678,0;-2.487,.9529,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-2.9564,1.8417,0;.8674,-1.4976,0;-.0069,-3.0066,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.3766,5.4623,0;-2.4291,2.6914,0;-.2601,2.851,0;2.3397,2.6472,0;3.0309,4.524,0;2.6853,3.5856,0;-1.5197,-4.8838,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;-4.2802,-.2913,0;-4.991,1.0289,0;-2.7816,-.3423,0;2.1708,-3.2476,0;-4.1986,2.3079,0;-1.9873,.9355,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.1978,4.7733,0;-2.7643,4.5928,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.8458,5.2895,0;2.9074,5.6352,0;3.5494,5.9315,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;2.8089,2.4744,0;1.8705,2.8201,0;2.5618,4.6968,0;3.5001,4.3512,0;3.1545,3.4128,0;2.2161,3.7584,0;1.1895,1.895,0;

Duplicates CHEMBL5198833_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p7.sdf

Formula	C₂₆H₃₀F₃N₄O₂
MW	487.55
InChIKey	OUHCEPAWVMJFQN-TVVRBSTENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	5.4547
PSA	51.8
MR	135.797
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.63513
PM7_Total_Energy_ev	-6323.95862
PM7_Electronic_Energy_ev	-57266.50695
PM7_Dipole_Debye	10.40936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.919
PM7_LUMO_Energy_ev	-4.111
PM7_COSMO_Area_square_ang	470.64
PM7_COSMO_Volue_cubic_ang	585.15
PM7_Electron_Affinity_ev	4.111
PM7_Ionization_Energy_ev	11.919
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-8.015
PM7_Electronigativity_ev	8.015
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	8.227487832991804
OPENEYE_Name	(4~{S},5~{S})-4-[(3-benzylimidazol-4-yl)methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-4-ium-2-one
SMILES	c1ccc(cc1)Cn2cncc2C[NH+]3CC(=O)N(CC3CCCC)c4cccc(c4)OC(F)(F)F
Canonical_SMILES	CCCC[C@H]1CN(c2cccc(c2)OC(F)(F)F)C(=O)C[N@@H+]1Cc1cncn1Cc1ccccc1
InChI	1/C26H29F3N4O2/c1-2-3-10-22-17-33(21-11-7-12-24(13-21)35-26(27,28)29)25(34)18-31(22)16-23-14-30-19-32(23)15-20-8-5-4-6-9-20/h4-9,11-14,19,22H,2-3,10,15-18H2,1H3/p+1/fC26H30F3N4O2/h31H/q+1
InChI_3D	1S/C26H29F3N4O2/c1-2-3-10-22-17-33(21-11-7-12-24(13-21)35-26(27,28)29)25(34)18-31(22)16-23-14-30-19-32(23)15-20-8-5-4-6-9-20/h4-9,11-14,19,22H,2-3,10,15-18H2,1H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:20,24,25,1,2,3,4,5,6,23,7,8,9,10,21,22,18,17,11,12,13,19,15,14,16,26,33,34,35,27,30,28,29,31,32/E:(5,6)(8,9)(27,28,29)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;d8s9;d10;;s16;;s18;;s12;s15;s19;s20;s23s24;;s10d11;s11s15s21;s13s16s18;s17s19s22;d16;s14s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:-4.0165,.1336,0;-4.4913,1.0137,0;-3.0171,.0988,0;1.7371,-2.9989,0;-3.9612,1.8678,0;-2.487,.9529,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-2.9564,1.8417,0;.8674,-1.4976,0;-.0069,-3.0066,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.3766,5.4623,0;-2.4291,2.6914,0;-.2601,2.851,0;2.3397,2.6472,0;3.0309,4.524,0;2.6853,3.5856,0;-1.5197,-4.8838,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;-4.2802,-.2913,0;-4.991,1.0289,0;-2.7816,-.3423,0;2.1708,-3.2476,0;-4.1986,2.3079,0;-1.9873,.9355,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.1978,4.7733,0;-2.7643,4.5928,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.8458,5.2895,0;2.9074,5.6352,0;3.5494,5.9315,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;2.8089,2.4744,0;1.8705,2.8201,0;2.5618,4.6968,0;3.5001,4.3512,0;3.1545,3.4128,0;2.2161,3.7584,0;1.1895,1.895,0;
Duplicates	CHEMBL5198833_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p7.sdf