CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185161_p7 (2526922)

Formula C₄₁H₄₈F₃N₅O₅S

MW 779.92

InChIKey JTLJILDNBSGWGP-SBINUIPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.44

logP 6.9205

PSA 154.28

MR 208.989

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.34421

PM7_Total_Energy_ev -9664.92482

PM7_Electronic_Energy_ev -120344.75577

PM7_Dipole_Debye 16.5696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.788

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 636.8

PM7_COSMO_Volue_cubic_ang 917.24

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 7.788

PM7_Energy_Gap_ev 7.108

PM7_Global_Hardness_ev 3.554

PM7_Global_Softness_ev 0.28137310073157007

PM7_Chemical_Potential_ev -4.234

PM7_Electronigativity_ev 4.234

PM7_Back_Donation_Energy_ev -0.8885

PM7_Electrophilicity_ev 2.522053460889139

OPENEYE_Name 4-[2-[(~{R})-[3-[[6,6-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenyl]methyl-(1-ethylpropyl)ammonio]ethyl-methyl-amino]-4-oxo-butanoate

SMILES c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)c4cnn(c4)c5cccc(c5)C(F)(F)F

Canonical_SMILES CCC([N@H+](Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1cccc(c1)C(F)(F)F)CCC(C2)(C)C)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C41H48F3N5O5S/c1-6-30(7-2)48(19-18-47(5)34(50)14-15-35(51)52)24-26-10-8-11-27(20-26)38(54)46-39-36(32-16-17-40(3,4)22-33(32)55-39)37(53)28-23-45-49(25-28)31-13-9-12-29(21-31)41(42,43)44/h8-13,20-21,23,25,30H,6-7,14-19,22,24H2,1-5H3,(H,46,54)(H,51,52)/f/h46,48H

InChI_3D 1S/C41H48F3N5O5S/c1-6-30(7-2)48(19-18-47(5)34(50)14-15-35(51)52)24-26-10-8-11-27(20-26)38(54)46-39-36(32-16-17-40(3,4)22-33(32)55-39)37(53)28-23-45-49(25-28)31-13-9-12-29(21-31)41(42,43)44/h8-13,20-21,23,25,30H,6-7,14-19,22,24H2,1-5H3,(H,46,54)(H,51,52)/p+1

AuxInfo 1/1/N:30,31,28,29,32,36,37,1,2,4,3,5,6,34,35,24,26,38,39,7,8,25,9,33,10,15,11,12,16,40,17,14,18,22,23,13,20,21,19,27,41,52,53,54,42,44,45,46,43,49,50,51,47,48,55/E:(1,2)(3,4)(6,7)(42,43,44)(51,52)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOO-FFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;s3d7;s9d10;;s13;d4s7;s5d8;d6s8;d14;d13;s12s13;s11;;;s14;s18;s24;s25s26;s27;s27;;;;s15;s22;s23s34;s30;s31;;s38;s36s37;s16;d9;s10s17s42;s19s21;s22s32s38;s33s39s40;d20;d21;d22;d23;s23;s41;s41;s41;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s44;s46;/rC:-4.3641,-3.6893,0;3.9712,.8996,0;-3.369,-3.5903,0;-4.7754,-4.6065,0;4.1777,1.8781,0;3.0148,.5903,0;-3.1923,-5.3164,0;2.4809,2.2411,0;-.3065,.9518,0;1.0015,0,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.1916,-5.4247,0;3.4374,2.5504,0;2.2648,1.2595,0;1.2097,-3.6202,0;-.3838,-3.2795,0;-.5888,-.8082,0;-1.7863,-4.2958,0;-8.156,-5.7117,0;-10.8934,-4.4842,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;4.6183,-2.9574,0;3.7077,-5.0118,0;-3.0827,-7.8398,0;-5.2226,-10.1681,0;-8.8647,-7.2921,0;-4.9076,-7.0215,0;-9.0685,-5.3025,0;-9.9809,-4.8934,0;-3.9951,-7.4307,0;-4.8135,-9.2556,0;-7.1417,-7.1156,0;-6.2292,-7.5248,0;-4.4043,-8.3431,0;3.6481,3.5279,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-8.0541,-6.7065,0;-5.3168,-7.934,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-7.3454,-5.126,0;-11.704,-5.0698,0;-10.9953,-3.4894,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;.2891,-4.0286,0;-4.6563,-3.2836,0;4.3428,.565,0;-3.1644,-3.134,0;-5.2729,-4.656,0;4.6534,2.0319,0;2.9116,.101,0;-2.8983,-5.7208,0;2.1108,2.5773,0;-.7821,1.1061,0;1.2949,-.4049,0;1.5591,-1.6866,0;2.1976,-1.6207,0;2.4854,-4.3829,0;1.8446,-4.4495,0;2.9532,-1.9553,0;3.3313,-2.4755,0;4.4801,-2.4769,0;4.7564,-3.4379,0;5.0988,-2.8192,0;4.1565,-4.7914,0;3.2589,-5.2322,0;3.9281,-5.4606,0;-3.2872,-8.2961,0;-2.8781,-7.3836,0;-2.6264,-8.0444,0;-5.6788,-9.9635,0;-4.7664,-10.3726,0;-5.4272,-10.6243,0;-9.1575,-6.8868,0;-8.5719,-7.6974,0;-9.27,-7.5849,0;-4.4514,-7.2261,0;-5.3638,-6.8169,0;-8.8639,-4.8463,0;-9.2731,-5.7588,0;-10.1855,-5.3496,0;-9.7764,-4.4371,0;-4.4514,-7.2261,0;-3.7905,-6.9744,0;-4.3572,-9.4602,0;-5.2697,-9.051,0;-6.9371,-6.6594,0;-7.3463,-7.5719,0;-6.4338,-7.981,0;-6.0246,-7.0686,0;-3.9481,-8.5477,0;-1.6719,-2.9779,0;-5.5213,-8.3902,0;

Duplicates CHEMBL5185161_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p7.sdf

Formula	C₄₁H₄₈F₃N₅O₅S
MW	779.92
InChIKey	JTLJILDNBSGWGP-SBINUIPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.44
logP	6.9205
PSA	154.28
MR	208.989
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.34421
PM7_Total_Energy_ev	-9664.92482
PM7_Electronic_Energy_ev	-120344.75577
PM7_Dipole_Debye	16.5696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.788
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	636.8
PM7_COSMO_Volue_cubic_ang	917.24
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	7.788
PM7_Energy_Gap_ev	7.108
PM7_Global_Hardness_ev	3.554
PM7_Global_Softness_ev	0.28137310073157007
PM7_Chemical_Potential_ev	-4.234
PM7_Electronigativity_ev	4.234
PM7_Back_Donation_Energy_ev	-0.8885
PM7_Electrophilicity_ev	2.522053460889139
OPENEYE_Name	4-[2-[(~{R})-[3-[[6,6-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenyl]methyl-(1-ethylpropyl)ammonio]ethyl-methyl-amino]-4-oxo-butanoate
SMILES	c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2c(c3c(s2)CC(CC3)(C)C)C(=O)c4cnn(c4)c5cccc(c5)C(F)(F)F
Canonical_SMILES	CCC([N@H+](Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1cccc(c1)C(F)(F)F)CCC(C2)(C)C)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C41H48F3N5O5S/c1-6-30(7-2)48(19-18-47(5)34(50)14-15-35(51)52)24-26-10-8-11-27(20-26)38(54)46-39-36(32-16-17-40(3,4)22-33(32)55-39)37(53)28-23-45-49(25-28)31-13-9-12-29(21-31)41(42,43)44/h8-13,20-21,23,25,30H,6-7,14-19,22,24H2,1-5H3,(H,46,54)(H,51,52)/f/h46,48H
InChI_3D	1S/C41H48F3N5O5S/c1-6-30(7-2)48(19-18-47(5)34(50)14-15-35(51)52)24-26-10-8-11-27(20-26)38(54)46-39-36(32-16-17-40(3,4)22-33(32)55-39)37(53)28-23-45-49(25-28)31-13-9-12-29(21-31)41(42,43)44/h8-13,20-21,23,25,30H,6-7,14-19,22,24H2,1-5H3,(H,46,54)(H,51,52)/p+1
AuxInfo	1/1/N:30,31,28,29,32,36,37,1,2,4,3,5,6,34,35,24,26,38,39,7,8,25,9,33,10,15,11,12,16,40,17,14,18,22,23,13,20,21,19,27,41,52,53,54,42,44,45,46,43,49,50,51,47,48,55/E:(1,2)(3,4)(6,7)(42,43,44)(51,52)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOO-FFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;s3d7;s9d10;;s13;d4s7;s5d8;d6s8;d14;d13;s12s13;s11;;;s14;s18;s24;s25s26;s27;s27;;;;s15;s22;s23s34;s30;s31;;s38;s36s37;s16;d9;s10s17s42;s19s21;s22s32s38;s33s39s40;d20;d21;d22;d23;s23;s41;s41;s41;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s44;s46;/rC:-4.3641,-3.6893,0;3.9712,.8996,0;-3.369,-3.5903,0;-4.7754,-4.6065,0;4.1777,1.8781,0;3.0148,.5903,0;-3.1923,-5.3164,0;2.4809,2.2411,0;-.3065,.9518,0;1.0015,0,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.1916,-5.4247,0;3.4374,2.5504,0;2.2648,1.2595,0;1.2097,-3.6202,0;-.3838,-3.2795,0;-.5888,-.8082,0;-1.7863,-4.2958,0;-8.156,-5.7117,0;-10.8934,-4.4842,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;4.6183,-2.9574,0;3.7077,-5.0118,0;-3.0827,-7.8398,0;-5.2226,-10.1681,0;-8.8647,-7.2921,0;-4.9076,-7.0215,0;-9.0685,-5.3025,0;-9.9809,-4.8934,0;-3.9951,-7.4307,0;-4.8135,-9.2556,0;-7.1417,-7.1156,0;-6.2292,-7.5248,0;-4.4043,-8.3431,0;3.6481,3.5279,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-8.0541,-6.7065,0;-5.3168,-7.934,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-7.3454,-5.126,0;-11.704,-5.0698,0;-10.9953,-3.4894,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;.2891,-4.0286,0;-4.6563,-3.2836,0;4.3428,.565,0;-3.1644,-3.134,0;-5.2729,-4.656,0;4.6534,2.0319,0;2.9116,.101,0;-2.8983,-5.7208,0;2.1108,2.5773,0;-.7821,1.1061,0;1.2949,-.4049,0;1.5591,-1.6866,0;2.1976,-1.6207,0;2.4854,-4.3829,0;1.8446,-4.4495,0;2.9532,-1.9553,0;3.3313,-2.4755,0;4.4801,-2.4769,0;4.7564,-3.4379,0;5.0988,-2.8192,0;4.1565,-4.7914,0;3.2589,-5.2322,0;3.9281,-5.4606,0;-3.2872,-8.2961,0;-2.8781,-7.3836,0;-2.6264,-8.0444,0;-5.6788,-9.9635,0;-4.7664,-10.3726,0;-5.4272,-10.6243,0;-9.1575,-6.8868,0;-8.5719,-7.6974,0;-9.27,-7.5849,0;-4.4514,-7.2261,0;-5.3638,-6.8169,0;-8.8639,-4.8463,0;-9.2731,-5.7588,0;-10.1855,-5.3496,0;-9.7764,-4.4371,0;-4.4514,-7.2261,0;-3.7905,-6.9744,0;-4.3572,-9.4602,0;-5.2697,-9.051,0;-6.9371,-6.6594,0;-7.3463,-7.5719,0;-6.4338,-7.981,0;-6.0246,-7.0686,0;-3.9481,-8.5477,0;-1.6719,-2.9779,0;-5.5213,-8.3902,0;
Duplicates	CHEMBL5185161_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p7.sdf