CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185598_p7 (2527391)

Formula C₄₃H₆₄F₃N₂O₃

MW 713.99

InChIKey JDWFDELSWBZHRS-NIEKSCDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 115

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 121

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.24

logP 9.6062

PSA 54.21

MR 207.787

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.05868

PM7_Total_Energy_ev -8796.16241

PM7_Electronic_Energy_ev -115525.37117

PM7_Dipole_Debye 19.41542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.095

PM7_LUMO_Energy_ev -3.81

PM7_COSMO_Area_square_ang 612.27

PM7_COSMO_Volue_cubic_ang 918.37

PM7_Electron_Affinity_ev 3.81

PM7_Ionization_Energy_ev 11.095

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -7.4525

PM7_Electronigativity_ev 7.4525

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 7.623851235415237

OPENEYE_Name 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-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)N2CC[NH+](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)OCC[NH+]1CCN(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/p+1/fC43H64F3N2O3/h47H/q+1

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/p+1/t28-,29+,33+,34-,35+,36+,39+,40-,41-,42+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;/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;3.8119,8.5626,0;3.0358,7.9162,0;1.094,5.124,0;3.642,9.5599,0;.7826,10.604,0;3.5737,4.8983,0;3.1158,12.5328,0;1.2899,7.6054,0;2.6109,5.2427,0;1.4711,6.5978,0;.9593,9.6057,0;3.282,11.5453,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.2141,6.9133,0;2.6859,9.9135,0;1.5684,11.2532,0;4.3541,5.5623,0;4.1736,6.5655,0;2.1702,12.8849,0;2.0817,8.2639,0;2.4324,6.2515,0;2.5122,10.9069,0;1.9103,9.2602,0;1.398,12.2416,0;5.2378,4.0519,0;5.9236,6.5703,0;2.8492,8.905,0;2.3427,11.8924,0;1.7354,10.2448,0;.5285,13.7603,0;-.2487,11.6492,0;-.2601,2.851,0;.5047,3.4953,0;2.6002,-3.5118,0;.8674,-.4976,0;.8674,1.5126,0;.1537,5.4642,0;3.0544,14.3951,0;1.2696,4.1395,0;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;4.281,8.3894,0;4.142,9.5571,0;3.7315,10.0518,0;.5347,11.0382,0;.3124,10.434,0;3.3263,4.4638,0;3.9588,4.5794,0;3.6158,12.5289,0;3.2064,13.0245,0;1.0407,8.0389,0;.8202,7.4341,0;2.1109,5.2416,0;2.526,4.75,0;.9711,6.5961,0;1.3859,6.1051,0;.4593,9.6054,0;.8727,9.1132,0;3.5292,11.1107,0;3.7531,11.713,0;-.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;2.7437,7.0829,0;3.0699,10.2336,0;1.9525,11.5733,0;4.8232,5.7355,0;4.2594,7.058,0;1.7887,13.2082,0;4.8063,3.7994,0;5.4903,3.6203,0;5.6694,4.3043,0;5.9222,7.0703,0;5.925,6.0703,0;6.4236,6.5717,0;3.1697,8.5212,0;2.5287,9.2887,0;3.233,9.2255,0;2.8354,11.9772,0;1.8499,11.8077,0;2.2579,12.3852,0;2.2277,10.3322,0;1.2431,10.1574,0;1.648,10.7371,0;.9624,14.0088,0;.0946,13.5119,0;.2801,14.1942,0;-.4179,12.1197,0;-.7192,11.4799,0;-.0794,11.1787,0;-.6425,2.5289,0;-.5822,3.2334,0;.1826,3.8777,0;.8269,3.1129,0;2.8071,14.8296,0;1.1895,1.895,0;

Duplicates CHEMBL5185598_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p7.sdf

Formula	C₄₃H₆₄F₃N₂O₃
MW	713.99
InChIKey	JDWFDELSWBZHRS-NIEKSCDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	115
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	121
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.24
logP	9.6062
PSA	54.21
MR	207.787
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.05868
PM7_Total_Energy_ev	-8796.16241
PM7_Electronic_Energy_ev	-115525.37117
PM7_Dipole_Debye	19.41542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.095
PM7_LUMO_Energy_ev	-3.81
PM7_COSMO_Area_square_ang	612.27
PM7_COSMO_Volue_cubic_ang	918.37
PM7_Electron_Affinity_ev	3.81
PM7_Ionization_Energy_ev	11.095
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-7.4525
PM7_Electronigativity_ev	7.4525
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	7.623851235415237
OPENEYE_Name	2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-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)N2CC[NH+](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)OCC[NH+]1CCN(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/p+1/fC43H64F3N2O3/h47H/q+1
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/p+1/t28-,29+,33+,34-,35+,36+,39+,40-,41-,42+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;/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;3.8119,8.5626,0;3.0358,7.9162,0;1.094,5.124,0;3.642,9.5599,0;.7826,10.604,0;3.5737,4.8983,0;3.1158,12.5328,0;1.2899,7.6054,0;2.6109,5.2427,0;1.4711,6.5978,0;.9593,9.6057,0;3.282,11.5453,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.2141,6.9133,0;2.6859,9.9135,0;1.5684,11.2532,0;4.3541,5.5623,0;4.1736,6.5655,0;2.1702,12.8849,0;2.0817,8.2639,0;2.4324,6.2515,0;2.5122,10.9069,0;1.9103,9.2602,0;1.398,12.2416,0;5.2378,4.0519,0;5.9236,6.5703,0;2.8492,8.905,0;2.3427,11.8924,0;1.7354,10.2448,0;.5285,13.7603,0;-.2487,11.6492,0;-.2601,2.851,0;.5047,3.4953,0;2.6002,-3.5118,0;.8674,-.4976,0;.8674,1.5126,0;.1537,5.4642,0;3.0544,14.3951,0;1.2696,4.1395,0;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;4.281,8.3894,0;4.142,9.5571,0;3.7315,10.0518,0;.5347,11.0382,0;.3124,10.434,0;3.3263,4.4638,0;3.9588,4.5794,0;3.6158,12.5289,0;3.2064,13.0245,0;1.0407,8.0389,0;.8202,7.4341,0;2.1109,5.2416,0;2.526,4.75,0;.9711,6.5961,0;1.3859,6.1051,0;.4593,9.6054,0;.8727,9.1132,0;3.5292,11.1107,0;3.7531,11.713,0;-.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;2.7437,7.0829,0;3.0699,10.2336,0;1.9525,11.5733,0;4.8232,5.7355,0;4.2594,7.058,0;1.7887,13.2082,0;4.8063,3.7994,0;5.4903,3.6203,0;5.6694,4.3043,0;5.9222,7.0703,0;5.925,6.0703,0;6.4236,6.5717,0;3.1697,8.5212,0;2.5287,9.2887,0;3.233,9.2255,0;2.8354,11.9772,0;1.8499,11.8077,0;2.2579,12.3852,0;2.2277,10.3322,0;1.2431,10.1574,0;1.648,10.7371,0;.9624,14.0088,0;.0946,13.5119,0;.2801,14.1942,0;-.4179,12.1197,0;-.7192,11.4799,0;-.0794,11.1787,0;-.6425,2.5289,0;-.5822,3.2334,0;.1826,3.8777,0;.8269,3.1129,0;2.8071,14.8296,0;1.1895,1.895,0;
Duplicates	CHEMBL5185598_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185598_p7.sdf