CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185598_p0 (2527390)

Formula C₄₃H₆₃F₃N₂O₃

MW 712.98

InChIKey JDWFDELSWBZHRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 120

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.24

logP 9.392

PSA 53.01

MR 206.824

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.24183

PM7_Total_Energy_ev -8788.83013

PM7_Electronic_Energy_ev -115204.2811

PM7_Dipole_Debye 5.30801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 605.22

PM7_COSMO_Volue_cubic_ang 909.96

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 2.5376959611772074

OPENEYE_Name 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylate

SMILES c1cc(cc(c1)N2CCN(CC2)CCOC(=O)C34CCC(C(C3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)O)C)C)C)C(F)(F)F

Canonical_SMILES C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F

InChI 1/C43H63F3N2O3/c1-28-13-18-42(37(50)51-26-25-47-21-23-48(24-22-47)31-10-8-9-30(27-31)43(44,45)46)20-19-40(6)32(36(42)29(28)2)11-12-34-39(5)16-15-35(49)38(3,4)33(39)14-17-41(34,40)7/h8-11,27-29,33-36,49H,12-26H2,1-7H3

InChI_3D 1S/C43H63F3N2O3/c1-28-13-18-42(37(50)51-26-25-47-21-23-48(24-22-47)31-10-8-9-30(27-31)43(44,45)46)20-19-40(6)32(36(42)29(28)2)11-12-34-39(5)16-15-35(49)38(3,4)33(39)14-17-41(34,40)7/h8-11,27-29,33-36,49H,12-26H2,1-7H3/t28-,29+,33+,34-,35+,36+,39+,40-,41-,42+/m1/s1

AuxInfo 1/0/N:34,35,39,40,37,36,38,1,2,3,7,10,12,11,13,18,17,15,14,16,21,22,19,20,41,42,4,26,27,5,6,8,25,24,28,23,9,33,31,29,32,30,43,49,50,51,45,44,47,46,48/E:(3,4)(21,22)(23,24)(44,45,46)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s7;;;;;s12;s14;s11;s13;;;s19;s20;s8;s10;s11;s12;s23s26;s13;s8s14;s9s15s16s23;s18s24s25;s17s24s29;s25s28;s26;s27;s29;s31;s32;s33;s33;;s41;s5;s6s19s20;s21s22s41;d9;s28;s9s42;s43;s43;s43;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s47;/rC:-.0001,-3.0105,0;.8674,-3.508,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;.8674,-1.4976,0;.8546,10.0566,0;.849,9.0466,0;1.7334,5.7626,0;-.0176,10.5692,0;-2.6583,9.055,0;3.5036,7.5137,0;-2.6302,12.0821,0;-.0382,7.5111,0;2.6199,6.9992,0;.8492,7.0005,0;-1.781,8.5469,0;-1.768,11.573,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7309,8.5368,0;-.904,10.0657,0;-2.6485,10.0742,0;3.4986,8.5384,0;2.6151,9.0466,0;-3.5088,11.5857,0;-.0317,8.5409,0;1.7334,7.5126,0;-1.7757,10.573,0;-.9041,9.0517,0;-3.5143,10.5807,0;5.2231,8.2411,0;3.7388,10.3881,0;-.0275,9.5409,0;-2.6386,11.0782,0;-1.7697,9.5523,0;-5.236,10.8941,0;-4.1221,8.9396,0;.8674,3.2626,0;.8674,4.2626,0;2.6002,-3.5118,0;.8674,-.4976,0;.8674,1.5126,0;2.5995,5.2626,0;-4.0941,13.235,0;.8674,5.2626,0;3.1015,-2.6465,0;2.0989,-4.3771,0;3.4655,-4.013,0;-.4328,-3.2611,0;.8674,-4.008,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.2893,10.3038,0;.3067,10.9498,0;-.3362,10.9546,0;-3.1501,9.1452,0;-2.8312,8.5858,0;3.6766,7.0445,0;3.9956,7.6027,0;-2.3052,12.462,0;-2.948,12.4681,0;-.5303,7.5998,0;-.2097,7.0415,0;2.2986,6.6161,0;2.9421,6.6168,0;.5284,6.617,0;1.1711,6.6179,0;-2.1029,8.1643,0;-1.4601,8.1635,0;-1.2763,11.4821,0;-1.5927,12.0413,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.2981,8.2864,0;-.9014,10.5657,0;-2.646,10.5742,0;3.6683,9.0087,0;2.2936,9.4296,0;-4.0018,11.5022,0;5.1382,7.7484,0;5.3081,8.7338,0;5.7159,8.1561,0;3.3555,10.7092,0;4.1221,10.067,0;4.0599,10.7714,0;-.5275,9.543,0;.4725,9.5388,0;-.0254,10.0409,0;-2.386,11.5097,0;-2.8913,10.6468,0;-3.0701,11.3309,0;-1.5194,9.9851,0;-2.02,9.1195,0;-2.2026,9.8026,0;-5.1465,11.3861,0;-5.3256,10.4022,0;-5.7279,10.9837,0;-4.591,9.1133,0;-3.6532,8.766,0;-4.2958,8.4708,0;1.3674,3.2626,0;.3674,3.2626,0;1.3674,4.2626,0;.3674,4.2626,0;-4.5858,13.3257,0;

Duplicates CHEMBL5185598_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p0.sdf

Formula	C₄₃H₆₃F₃N₂O₃
MW	712.98
InChIKey	JDWFDELSWBZHRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	120
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.24
logP	9.392
PSA	53.01
MR	206.824
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.24183
PM7_Total_Energy_ev	-8788.83013
PM7_Electronic_Energy_ev	-115204.2811
PM7_Dipole_Debye	5.30801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	605.22
PM7_COSMO_Volue_cubic_ang	909.96
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	2.5376959611772074
OPENEYE_Name	2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylate
SMILES	c1cc(cc(c1)N2CCN(CC2)CCOC(=O)C34CCC(C(C3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)O)C)C)C)C(F)(F)F
Canonical_SMILES	C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
InChI	1/C43H63F3N2O3/c1-28-13-18-42(37(50)51-26-25-47-21-23-48(24-22-47)31-10-8-9-30(27-31)43(44,45)46)20-19-40(6)32(36(42)29(28)2)11-12-34-39(5)16-15-35(49)38(3,4)33(39)14-17-41(34,40)7/h8-11,27-29,33-36,49H,12-26H2,1-7H3
InChI_3D	1S/C43H63F3N2O3/c1-28-13-18-42(37(50)51-26-25-47-21-23-48(24-22-47)31-10-8-9-30(27-31)43(44,45)46)20-19-40(6)32(36(42)29(28)2)11-12-34-39(5)16-15-35(49)38(3,4)33(39)14-17-41(34,40)7/h8-11,27-29,33-36,49H,12-26H2,1-7H3/t28-,29+,33+,34-,35+,36+,39+,40-,41-,42+/m1/s1
AuxInfo	1/0/N:34,35,39,40,37,36,38,1,2,3,7,10,12,11,13,18,17,15,14,16,21,22,19,20,41,42,4,26,27,5,6,8,25,24,28,23,9,33,31,29,32,30,43,49,50,51,45,44,47,46,48/E:(3,4)(21,22)(23,24)(44,45,46)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s7;;;;;s12;s14;s11;s13;;;s19;s20;s8;s10;s11;s12;s23s26;s13;s8s14;s9s15s16s23;s18s24s25;s17s24s29;s25s28;s26;s27;s29;s31;s32;s33;s33;;s41;s5;s6s19s20;s21s22s41;d9;s28;s9s42;s43;s43;s43;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s47;/rC:-.0001,-3.0105,0;.8674,-3.508,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;.8674,-1.4976,0;.8546,10.0566,0;.849,9.0466,0;1.7334,5.7626,0;-.0176,10.5692,0;-2.6583,9.055,0;3.5036,7.5137,0;-2.6302,12.0821,0;-.0382,7.5111,0;2.6199,6.9992,0;.8492,7.0005,0;-1.781,8.5469,0;-1.768,11.573,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7309,8.5368,0;-.904,10.0657,0;-2.6485,10.0742,0;3.4986,8.5384,0;2.6151,9.0466,0;-3.5088,11.5857,0;-.0317,8.5409,0;1.7334,7.5126,0;-1.7757,10.573,0;-.9041,9.0517,0;-3.5143,10.5807,0;5.2231,8.2411,0;3.7388,10.3881,0;-.0275,9.5409,0;-2.6386,11.0782,0;-1.7697,9.5523,0;-5.236,10.8941,0;-4.1221,8.9396,0;.8674,3.2626,0;.8674,4.2626,0;2.6002,-3.5118,0;.8674,-.4976,0;.8674,1.5126,0;2.5995,5.2626,0;-4.0941,13.235,0;.8674,5.2626,0;3.1015,-2.6465,0;2.0989,-4.3771,0;3.4655,-4.013,0;-.4328,-3.2611,0;.8674,-4.008,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.2893,10.3038,0;.3067,10.9498,0;-.3362,10.9546,0;-3.1501,9.1452,0;-2.8312,8.5858,0;3.6766,7.0445,0;3.9956,7.6027,0;-2.3052,12.462,0;-2.948,12.4681,0;-.5303,7.5998,0;-.2097,7.0415,0;2.2986,6.6161,0;2.9421,6.6168,0;.5284,6.617,0;1.1711,6.6179,0;-2.1029,8.1643,0;-1.4601,8.1635,0;-1.2763,11.4821,0;-1.5927,12.0413,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.2981,8.2864,0;-.9014,10.5657,0;-2.646,10.5742,0;3.6683,9.0087,0;2.2936,9.4296,0;-4.0018,11.5022,0;5.1382,7.7484,0;5.3081,8.7338,0;5.7159,8.1561,0;3.3555,10.7092,0;4.1221,10.067,0;4.0599,10.7714,0;-.5275,9.543,0;.4725,9.5388,0;-.0254,10.0409,0;-2.386,11.5097,0;-2.8913,10.6468,0;-3.0701,11.3309,0;-1.5194,9.9851,0;-2.02,9.1195,0;-2.2026,9.8026,0;-5.1465,11.3861,0;-5.3256,10.4022,0;-5.7279,10.9837,0;-4.591,9.1133,0;-3.6532,8.766,0;-4.2958,8.4708,0;1.3674,3.2626,0;.3674,3.2626,0;1.3674,4.2626,0;.3674,4.2626,0;-4.5858,13.3257,0;
Duplicates	CHEMBL5185598_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p0.sdf