CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185161_p0 (2526921)

Formula C₄₁H₄₈F₃N₅O₅S

MW 779.92

InChIKey JTLJILDNBSGWGP-VEUXROCINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

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 7.73

logP 8.3376

PSA 153.08

MR 207.732

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.03352

PM7_Total_Energy_ev -9665.67532

PM7_Electronic_Energy_ev -118368.61656

PM7_Dipole_Debye 6.72679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 645.74

PM7_COSMO_Volue_cubic_ang 933.91

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.005

PM7_Global_Hardness_ev 3.5025

PM7_Global_Softness_ev 0.28551034975017847

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -0.875625

PM7_Electrophilicity_ev 3.1783357958600997

OPENEYE_Name 4-[2-[[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)amino]ethyl-methyl-amino]-4-oxo-butanoic acid

SMILES c1cc(cc(c1)CN(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(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/h46,51H

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)

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:30,31,28,29,32,36,37,1,2,4,3,5,6,34,35,24,26,38,39,7,8,25,9,33,10,15,11,12,16,40,17,14,18,22,23,13,20,21,19,27,41,52,53,54,42,44,45,46,43,49,51,50,47,48,55/E:(1,2)(3,4)(6,7)(42,43,44)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;/rC:-4.1844,-5.4193,0;3.9712,.8996,0;-3.1902,-5.3117,0;-4.7754,-4.6063,0;4.1777,1.8781,0;3.0148,.5903,0;-3.372,-3.5861,0;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;-4.3722,-3.6855,0;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;-3.3342,.7779,0;-2.1146,3.5189,0;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;-7.4324,-3.2718,0;-6.7522,-.1835,0;-4.9167,1.482,0;-4.9602,-2.8766,0;-2.9277,1.6916,0;-2.5211,2.6052,0;-7.5372,-2.2773,0;-6.6475,-1.178,0;-4.7352,-.2405,0;-5.1417,-1.1541,0;-6.5427,-2.1725,0;3.6481,3.5279,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-4.3287,.6732,0;-5.5482,-2.0678,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-2.7462,-.0309,0;-2.7026,4.3278,0;-1.1201,3.6237,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;.2891,-4.0286,0;-4.387,-5.8764,0;4.3428,.565,0;-2.8962,-5.7161,0;-5.2725,-4.6601,0;4.6534,2.0319,0;2.9116,.101,0;-3.1674,-3.1299,0;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;-7.9297,-3.3242,0;-6.9352,-3.2194,0;-7.38,-3.7691,0;-6.255,-.1312,0;-7.2495,-.2359,0;-6.8046,.3137,0;-4.5122,1.776,0;-5.3211,1.1881,0;-5.2106,1.8865,0;-4.5558,-2.5826,0;-5.3647,-3.1706,0;-2.4708,1.4883,0;-3.3845,1.8948,0;-2.978,2.8085,0;-2.0643,2.402,0;-7.5896,-1.7801,0;-8.0344,-2.3297,0;-7.1447,-1.2304,0;-6.1502,-1.1257,0;-4.2784,-.4437,0;-5.192,-.0372,0;-5.5985,-.9509,0;-4.6849,-1.3574,0;-6.4903,-2.6698,0;-1.6719,-2.9779,0;-.9169,4.0805,0;

Duplicates CHEMBL5185161_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p0.sdf

Formula	C₄₁H₄₈F₃N₅O₅S
MW	779.92
InChIKey	JTLJILDNBSGWGP-VEUXROCINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
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	7.73
logP	8.3376
PSA	153.08
MR	207.732
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.03352
PM7_Total_Energy_ev	-9665.67532
PM7_Electronic_Energy_ev	-118368.61656
PM7_Dipole_Debye	6.72679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	645.74
PM7_COSMO_Volue_cubic_ang	933.91
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.005
PM7_Global_Hardness_ev	3.5025
PM7_Global_Softness_ev	0.28551034975017847
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-0.875625
PM7_Electrophilicity_ev	3.1783357958600997
OPENEYE_Name	4-[2-[[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)amino]ethyl-methyl-amino]-4-oxo-butanoic acid
SMILES	c1cc(cc(c1)CN(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(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/h46,51H
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)
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:30,31,28,29,32,36,37,1,2,4,3,5,6,34,35,24,26,38,39,7,8,25,9,33,10,15,11,12,16,40,17,14,18,22,23,13,20,21,19,27,41,52,53,54,42,44,45,46,43,49,51,50,47,48,55/E:(1,2)(3,4)(6,7)(42,43,44)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;/rC:-4.1844,-5.4193,0;3.9712,.8996,0;-3.1902,-5.3117,0;-4.7754,-4.6063,0;4.1777,1.8781,0;3.0148,.5903,0;-3.372,-3.5861,0;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;-4.3722,-3.6855,0;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;-3.3342,.7779,0;-2.1146,3.5189,0;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;-7.4324,-3.2718,0;-6.7522,-.1835,0;-4.9167,1.482,0;-4.9602,-2.8766,0;-2.9277,1.6916,0;-2.5211,2.6052,0;-7.5372,-2.2773,0;-6.6475,-1.178,0;-4.7352,-.2405,0;-5.1417,-1.1541,0;-6.5427,-2.1725,0;3.6481,3.5279,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-4.3287,.6732,0;-5.5482,-2.0678,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-2.7462,-.0309,0;-2.7026,4.3278,0;-1.1201,3.6237,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;.2891,-4.0286,0;-4.387,-5.8764,0;4.3428,.565,0;-2.8962,-5.7161,0;-5.2725,-4.6601,0;4.6534,2.0319,0;2.9116,.101,0;-3.1674,-3.1299,0;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;-7.9297,-3.3242,0;-6.9352,-3.2194,0;-7.38,-3.7691,0;-6.255,-.1312,0;-7.2495,-.2359,0;-6.8046,.3137,0;-4.5122,1.776,0;-5.3211,1.1881,0;-5.2106,1.8865,0;-4.5558,-2.5826,0;-5.3647,-3.1706,0;-2.4708,1.4883,0;-3.3845,1.8948,0;-2.978,2.8085,0;-2.0643,2.402,0;-7.5896,-1.7801,0;-8.0344,-2.3297,0;-7.1447,-1.2304,0;-6.1502,-1.1257,0;-4.2784,-.4437,0;-5.192,-.0372,0;-5.5985,-.9509,0;-4.6849,-1.3574,0;-6.4903,-2.6698,0;-1.6719,-2.9779,0;-.9169,4.0805,0;
Duplicates	CHEMBL5185161_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185161_p0.sdf