CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193684_p0 (2536205)

Formula C₃₂H₃₂F₆N₄O

MW 602.63

InChIKey VRTKZXLZFHJCTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.67

logP 6.5693

PSA 51.63

MR 159.615

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.1057

PM7_Total_Energy_ev -8195.53304

PM7_Electronic_Energy_ev -70848.41502

PM7_Dipole_Debye 9.88653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -2.117

PM7_COSMO_Area_square_ang 581.61

PM7_COSMO_Volue_cubic_ang 691.05

PM7_Electron_Affinity_ev 2.117

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 6.866

PM7_Global_Hardness_ev 3.433

PM7_Global_Softness_ev 0.29129041654529564

PM7_Chemical_Potential_ev -5.55

PM7_Electronigativity_ev 5.55

PM7_Back_Donation_Energy_ev -0.85825

PM7_Electrophilicity_ev 4.486236527818234

OPENEYE_Name (1~{S})-2-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-1-[2,8-bis(trifluoromethyl)-4-quinolyl]ethanol

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCNCC(c4cc(nc5c4cccc5C(F)(F)F)C(F)(F)F)O

Canonical_SMILES O[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)CNCCN1CCN(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

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/t27-/m1/s1

AuxInfo 1/0/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)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.5531,-8.7147,0;-5.1481,-3.5856,0;-6.5504,-7.7146,0;-5.6913,-9.222,0;-4.1481,-3.5883,0;-5.6554,-4.4474,0;;.8707,-.4993,0;-5.6771,-7.2169,0;-4.818,-8.7243,0;-3.6503,-4.4616,0;-5.1577,-5.3207,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;-4.8065,-7.7192,0;-4.1526,-5.3323,0;.8707,1.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;-.022,-5.9907,0;-.881,-4.4835,0;-.8953,-6.4884,0;-1.7543,-4.9812,0;.8496,-4.4956,0;1.7184,-4.0004,0;2.5927,-2.5053,0;-3.2861,-6.8527,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.6125,1.5125,0;-.0192,-4.9907,0;-1.7657,-5.9861,0;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;-6.9875,-8.9623,0;-5.3957,-3.1512,0;-6.9824,-7.4629,0;-5.6949,-9.722,0;-3.8963,-3.1563,0;-6.1554,-4.4439,0;-.4326,-.2506,0;.8712,-.9993,0;-5.6758,-6.7169,0;-4.3872,-8.978,0;-3.1503,-4.4629,0;-5.4114,-5.7516,0;-.4338,1.2576,0;3.9121,-.2597,0;.4707,-5.9057,0;.1468,-6.4614,0;-1.1999,-4.0984,0;-.5568,-4.1029,0;-.5753,-6.8726,0;-1.2173,-6.8709,0;-2.2475,-5.0634,0;-1.9218,-4.5101,0;1.0972,-4.93,0;.602,-4.0612,0;1.4708,-3.566,0;1.966,-4.4348,0;3.0927,-2.5081,0;2.0928,-2.5025,0;-3.0385,-7.2871,0;2.0983,-1.5025,0;3.0188,-3.7577,0;3.8459,-1.9453,0;

Duplicates CHEMBL5193684_p0;CHEMBL5195793_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p0.sdf

Formula	C₃₂H₃₂F₆N₄O
MW	602.63
InChIKey	VRTKZXLZFHJCTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.67
logP	6.5693
PSA	51.63
MR	159.615
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.1057
PM7_Total_Energy_ev	-8195.53304
PM7_Electronic_Energy_ev	-70848.41502
PM7_Dipole_Debye	9.88653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-2.117
PM7_COSMO_Area_square_ang	581.61
PM7_COSMO_Volue_cubic_ang	691.05
PM7_Electron_Affinity_ev	2.117
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	6.866
PM7_Global_Hardness_ev	3.433
PM7_Global_Softness_ev	0.29129041654529564
PM7_Chemical_Potential_ev	-5.55
PM7_Electronigativity_ev	5.55
PM7_Back_Donation_Energy_ev	-0.85825
PM7_Electrophilicity_ev	4.486236527818234
OPENEYE_Name	(1~{S})-2-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-1-[2,8-bis(trifluoromethyl)-4-quinolyl]ethanol
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCNCC(c4cc(nc5c4cccc5C(F)(F)F)C(F)(F)F)O
Canonical_SMILES	O[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)CNCCN1CCN(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
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/t27-/m1/s1
AuxInfo	1/0/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)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.5531,-8.7147,0;-5.1481,-3.5856,0;-6.5504,-7.7146,0;-5.6913,-9.222,0;-4.1481,-3.5883,0;-5.6554,-4.4474,0;;.8707,-.4993,0;-5.6771,-7.2169,0;-4.818,-8.7243,0;-3.6503,-4.4616,0;-5.1577,-5.3207,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;-4.8065,-7.7192,0;-4.1526,-5.3323,0;.8707,1.5185,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;-.022,-5.9907,0;-.881,-4.4835,0;-.8953,-6.4884,0;-1.7543,-4.9812,0;.8496,-4.4956,0;1.7184,-4.0004,0;2.5927,-2.5053,0;-3.2861,-6.8527,0;2.5983,-1.5053,0;.8707,2.5185,0;4.3535,1.4968,0;2.6125,1.5125,0;-.0192,-4.9907,0;-1.7657,-5.9861,0;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;-6.9875,-8.9623,0;-5.3957,-3.1512,0;-6.9824,-7.4629,0;-5.6949,-9.722,0;-3.8963,-3.1563,0;-6.1554,-4.4439,0;-.4326,-.2506,0;.8712,-.9993,0;-5.6758,-6.7169,0;-4.3872,-8.978,0;-3.1503,-4.4629,0;-5.4114,-5.7516,0;-.4338,1.2576,0;3.9121,-.2597,0;.4707,-5.9057,0;.1468,-6.4614,0;-1.1999,-4.0984,0;-.5568,-4.1029,0;-.5753,-6.8726,0;-1.2173,-6.8709,0;-2.2475,-5.0634,0;-1.9218,-4.5101,0;1.0972,-4.93,0;.602,-4.0612,0;1.4708,-3.566,0;1.966,-4.4348,0;3.0927,-2.5081,0;2.0928,-2.5025,0;-3.0385,-7.2871,0;2.0983,-1.5025,0;3.0188,-3.7577,0;3.8459,-1.9453,0;
Duplicates	CHEMBL5193684_p0;CHEMBL5195793_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193684_p0.sdf