CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193684_p7 (2536206)

Formula C₃₂H₃₄F₆N₄O

MW 604.65

InChIKey VRTKZXLZFHJCTQ-JRPQFOSJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.67

logP 5.3664

PSA 57.41

MR 161.835

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.59928

PM7_Total_Energy_ev -8207.87653

PM7_Electronic_Energy_ev -71985.63674

PM7_Dipole_Debye 31.61857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.005

PM7_LUMO_Energy_ev -6.272

PM7_COSMO_Area_square_ang 588.14

PM7_COSMO_Volue_cubic_ang 701.28

PM7_Electron_Affinity_ev 6.272

PM7_Ionization_Energy_ev 14.005

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -10.1385

PM7_Electronigativity_ev 10.1385

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 13.292277544290702

OPENEYE_Name 2-(4-benzhydrylpiperazin-4-ium-1-yl)ethyl-[(2~{S})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CC[NH2+]CC(c4cc(nc5c4cccc5C(F)(F)F)C(F)(F)F)O

Canonical_SMILES O[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)C[NH2+]CCN1CC[N@H+](CC1)C(c1ccccc1)c1ccccc1

InChI 1/C32H32F6N4O/c33-31(34,35)26-13-7-12-24-25(20-28(32(36,37)38)40-29(24)26)27(43)21-39-14-15-41-16-18-42(19-17-41)30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20,27,30,39,43H,14-19,21H2/p+2/fC32H34F6N4O/h39,42H/q+2

InChI_3D 1S/C32H32F6N4O/c33-31(34,35)26-13-7-12-24-25(20-28(32(36,37)38)40-29(24)26)27(43)21-39-14-15-41-16-18-42(19-17-41)30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20,27,30,39,43H,14-19,21H2/p+2/t27-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,27,26,22,23,24,25,14,28,16,17,15,19,18,30,21,20,29,31,32,38,39,40,41,42,43,36,33,34,35,37/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)(18,19)(22,23)(33,34,35)(36,37,38)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8;d9s10;d11s12;d13;d14s15;d15s18;s14;;;s22;s23;;s26;;s16s17;s19s28;s18;s21;s20d21;s22s23s26;s24s25s29;s27s28;s30;s31;s31;s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s36;s37;s35;s36;/rC:6.0858,-12.7495,0;.7898,-12.2667,0;5.1009,-12.9224,0;6.434,-11.812,0;.6169,-11.2817,0;1.7272,-12.6148,0;;.8707,-.4993,0;4.4575,-12.15,0;5.7907,-11.0396,0;1.3892,-10.6384,0;2.4996,-11.9715,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;4.7992,-11.2047,0;2.3345,-10.98,0;.8707,1.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;3.4351,-7.0076,0;1.7003,-6.998,0;3.4295,-8.0127,0;1.6947,-8.003,0;2.576,-5.5052,0;2.5816,-4.5052,0;2.5927,-2.5053,0;3.6792,-9.8601,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5704,-6.5052,0;2.5592,-8.5154,0;2.5872,-3.5053,0;3.5983,-1.5109,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;6.4058,-13.1337,0;.4056,-12.5867,0;4.9288,-13.3919,0;6.9268,-11.7277,0;.1474,-11.1096,0;1.8116,-13.1077,0;-.4326,-.2506,0;.8712,-.9993,0;3.9651,-12.2365,0;5.9648,-10.5709,0;1.3028,-10.1459,0;2.9683,-12.1456,0;-.4338,1.2576,0;3.9121,-.2597,0;3.6078,-6.5384,0;3.9271,-7.0968,0;1.2073,-7.0816,0;1.5328,-6.5269,0;3.9222,-7.9277,0;3.5997,-8.4829,0;1.5192,-8.4713,0;1.2029,-7.9125,0;3.076,-5.508,0;2.076,-5.5024,0;2.0816,-4.5024,0;3.0816,-4.508,0;3.0927,-2.5081,0;2.0928,-2.5025,0;4.0634,-9.5401,0;2.0983,-1.5025,0;2.0872,-3.5025,0;3.8459,-1.9453,0;2.235,-8.896,0;3.0872,-3.508,0;

Duplicates CHEMBL5193684_p7;CHEMBL5195793_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p7.sdf

Formula	C₃₂H₃₄F₆N₄O
MW	604.65
InChIKey	VRTKZXLZFHJCTQ-JRPQFOSJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.67
logP	5.3664
PSA	57.41
MR	161.835
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.59928
PM7_Total_Energy_ev	-8207.87653
PM7_Electronic_Energy_ev	-71985.63674
PM7_Dipole_Debye	31.61857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.005
PM7_LUMO_Energy_ev	-6.272
PM7_COSMO_Area_square_ang	588.14
PM7_COSMO_Volue_cubic_ang	701.28
PM7_Electron_Affinity_ev	6.272
PM7_Ionization_Energy_ev	14.005
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-10.1385
PM7_Electronigativity_ev	10.1385
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	13.292277544290702
OPENEYE_Name	2-(4-benzhydrylpiperazin-4-ium-1-yl)ethyl-[(2~{S})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CC[NH2+]CC(c4cc(nc5c4cccc5C(F)(F)F)C(F)(F)F)O
Canonical_SMILES	O[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)C[NH2+]CCN1CC[N@H+](CC1)C(c1ccccc1)c1ccccc1
InChI	1/C32H32F6N4O/c33-31(34,35)26-13-7-12-24-25(20-28(32(36,37)38)40-29(24)26)27(43)21-39-14-15-41-16-18-42(19-17-41)30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20,27,30,39,43H,14-19,21H2/p+2/fC32H34F6N4O/h39,42H/q+2
InChI_3D	1S/C32H32F6N4O/c33-31(34,35)26-13-7-12-24-25(20-28(32(36,37)38)40-29(24)26)27(43)21-39-14-15-41-16-18-42(19-17-41)30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20,27,30,39,43H,14-19,21H2/p+2/t27-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,27,26,22,23,24,25,14,28,16,17,15,19,18,30,21,20,29,31,32,38,39,40,41,42,43,36,33,34,35,37/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)(18,19)(22,23)(33,34,35)(36,37,38)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8;d9s10;d11s12;d13;d14s15;d15s18;s14;;;s22;s23;;s26;;s16s17;s19s28;s18;s21;s20d21;s22s23s26;s24s25s29;s27s28;s30;s31;s31;s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s36;s37;s35;s36;/rC:6.0858,-12.7495,0;.7898,-12.2667,0;5.1009,-12.9224,0;6.434,-11.812,0;.6169,-11.2817,0;1.7272,-12.6148,0;;.8707,-.4993,0;4.4575,-12.15,0;5.7907,-11.0396,0;1.3892,-10.6384,0;2.4996,-11.9715,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;4.7992,-11.2047,0;2.3345,-10.98,0;.8707,1.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;3.4351,-7.0076,0;1.7003,-6.998,0;3.4295,-8.0127,0;1.6947,-8.003,0;2.576,-5.5052,0;2.5816,-4.5052,0;2.5927,-2.5053,0;3.6792,-9.8601,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5704,-6.5052,0;2.5592,-8.5154,0;2.5872,-3.5053,0;3.5983,-1.5109,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;6.4058,-13.1337,0;.4056,-12.5867,0;4.9288,-13.3919,0;6.9268,-11.7277,0;.1474,-11.1096,0;1.8116,-13.1077,0;-.4326,-.2506,0;.8712,-.9993,0;3.9651,-12.2365,0;5.9648,-10.5709,0;1.3028,-10.1459,0;2.9683,-12.1456,0;-.4338,1.2576,0;3.9121,-.2597,0;3.6078,-6.5384,0;3.9271,-7.0968,0;1.2073,-7.0816,0;1.5328,-6.5269,0;3.9222,-7.9277,0;3.5997,-8.4829,0;1.5192,-8.4713,0;1.2029,-7.9125,0;3.076,-5.508,0;2.076,-5.5024,0;2.0816,-4.5024,0;3.0816,-4.508,0;3.0927,-2.5081,0;2.0928,-2.5025,0;4.0634,-9.5401,0;2.0983,-1.5025,0;2.0872,-3.5025,0;3.8459,-1.9453,0;2.235,-8.896,0;3.0872,-3.508,0;
Duplicates	CHEMBL5193684_p7;CHEMBL5195793_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p7.sdf