CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101455 (1533)

Formula C₄₁H₅₁FN₄O₆S

MW 746.94

InChIKey KTMYVCAOZHCVIH-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.27

logP 9.7004

PSA 136.05

MR 206.169

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.72075

PM7_Total_Energy_ev -8884.33976

PM7_Electronic_Energy_ev -112202.79683

PM7_Dipole_Debye 7.50242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 619.25

PM7_COSMO_Volue_cubic_ang 913.1

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 3.0576656268568034

OPENEYE_Name isopentyl ~{N}-[2-[4-[[5-[3-[benzoyl(butyl)amino]propanoyl]-4-ethyl-2-propyl-imidazol-1-yl]methyl]-3-fluoro-phenyl]phenyl]sulfonylcarbamate

SMILES c1ccc(cc1)C(=O)N(CCC(=O)c2c(nc(n2Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OCCC(C)C)CCC)CC)CCCC

Canonical_SMILES CCCCN(C(=O)c1ccccc1)CCC(=O)c1c(CC)nc(n1Cc1ccc(cc1F)c1ccccc1S(=O)(=O)NC(=O)OCCC(C)C)CCC

InChI 1/C41H51FN4O6S/c1-6-9-24-45(40(48)30-16-11-10-12-17-30)25-22-36(47)39-35(8-3)43-38(15-7-2)46(39)28-32-21-20-31(27-34(32)42)33-18-13-14-19-37(33)53(50,51)44-41(49)52-26-23-29(4)5/h10-14,16-21,27,29H,6-9,15,22-26,28H2,1-5H3,(H,44,49)/f/h44H

InChI_3D 1S/C41H51FN4O6S/c1-6-9-24-45(40(48)30-16-11-10-12-17-30)25-22-36(47)39-35(8-3)43-38(15-7-2)46(39)28-32-21-20-31(27-34(32)42)33-18-13-14-19-37(33)53(50,51)44-41(49)52-26-23-29(4)5/h10-14,16-21,27,29H,6-9,15,22-26,28H2,1-5H3,(H,44,49)

AuxInfo 1/1/N:27,26,25,28,29,35,34,31,36,1,3,4,2,5,32,8,9,6,11,7,10,33,37,39,38,40,12,30,41,15,13,16,14,17,20,23,18,21,19,22,24,52,42,44,45,43,47,46,48,49,50,51,53/E:(4,5)(11,12)(16,17)(50,51)/F:m/E:m/CRV:53.6/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;;s7d12;d6s13;d8s9;s10;s12d16;d11s14;;d19;;s15;s19;;;;;;;s16;s20s25;s21;s23;s26s32;s27;s35;;s33;s36;s37;s28s29s37;s20d21;s19s21s30;s24;s22s38s39;d22;d23;d24;;;s24s40;s17;s18s44d49d50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s44;/rC:-4.9143,2.287,0;1.6449,7.851,0;-3.9622,1.9811,0;-5.6591,1.6197,0;.7788,8.3509,0;1.6508,6.851,0;-.0702,4.0894,0;-3.7528,.9979,0;-5.4497,.6365,0;-.0686,3.0894,0;-.0902,7.8458,0;1.6649,4.0971,0;.7921,4.5958,0;.7818,6.3458,0;-4.4955,.3207,0;.8041,2.5907,0;1.6753,3.092,0;-.0932,6.8406,0;;.3065,-.9519,0;1.6196,0,0;-4.131,-1.391,0;-.9512,.3087,0;-2.6897,6.3329,0;-.8712,-2.5684,0;3.1866,-1.5952,0;-2.3467,-5.6119,0;-6.6542,6.455,0;-7.0243,7.82,0;.8057,1.5907,0;-.2824,-1.7601,0;2.5711,.3078,0;-1.6941,-.3608,0;2.8788,-.6437,0;-2.555,-4.6338,0;-2.7633,-3.6557,0;-5.2893,6.8251,0;-2.4369,-1.0302,0;-2.9715,-2.6777,0;-4.4218,6.3277,0;-6.1568,7.3226,0;1.3079,-.9519,0;.8072,.5907,0;-1.8222,5.8355,0;-3.1798,-1.6996,0;-4.8739,-2.0604,0;-1.1595,1.2867,0;-2.6927,7.3329,0;-.4551,5.4735,0;-1.4603,7.2026,0;-3.5543,5.8303,0;2.5436,2.5959,0;-.9577,6.338,0;-5.0184,2.776,0;2.0772,8.1023,0;-3.5912,2.3163,0;-6.1345,1.7747,0;.778,8.8509,0;2.0849,6.6029,0;-.5043,4.3375,0;-3.2768,.845,0;-5.8222,.3029,0;-.5009,2.8381,0;-.5232,8.0957,0;2.096,4.3503,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.1656,-2.9725,0;2.7108,-1.7491,0;3.6623,-1.4413,0;3.3405,-2.0709,0;-1.8576,-5.5077,0;-2.8357,-5.716,0;-2.2425,-6.1009,0;-6.2205,6.2063,0;-7.088,6.7038,0;-6.9029,6.0213,0;-7.273,7.3862,0;-6.7756,8.2537,0;-7.4581,8.0687,0;.3057,1.5899,0;1.3057,1.5915,0;.1218,-2.0546,0;-.6865,-1.4657,0;3.0468,.4616,0;2.4172,.7835,0;-1.3594,-.7322,0;-2.0288,.0107,0;3.3546,-.4898,0;2.4031,-.7976,0;-3.044,-4.7379,0;-2.0659,-4.5297,0;-3.2523,-3.7599,0;-2.2742,-3.5516,0;-5.538,6.3914,0;-5.0406,7.2589,0;-2.1022,-1.4016,0;-2.7717,-.6587,0;-3.4606,-2.7818,0;-2.4825,-2.5735,0;-4.1731,6.7615,0;-4.6705,5.894,0;-5.9081,7.7563,0;-1.8207,5.3355,0;

Duplicates CHEMBL101455

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101455.sdf

Formula	C₄₁H₅₁FN₄O₆S
MW	746.94
InChIKey	KTMYVCAOZHCVIH-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.27
logP	9.7004
PSA	136.05
MR	206.169
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.72075
PM7_Total_Energy_ev	-8884.33976
PM7_Electronic_Energy_ev	-112202.79683
PM7_Dipole_Debye	7.50242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	619.25
PM7_COSMO_Volue_cubic_ang	913.1
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	3.0576656268568034
OPENEYE_Name	isopentyl ~{N}-[2-[4-[[5-[3-[benzoyl(butyl)amino]propanoyl]-4-ethyl-2-propyl-imidazol-1-yl]methyl]-3-fluoro-phenyl]phenyl]sulfonylcarbamate
SMILES	c1ccc(cc1)C(=O)N(CCC(=O)c2c(nc(n2Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OCCC(C)C)CCC)CC)CCCC
Canonical_SMILES	CCCCN(C(=O)c1ccccc1)CCC(=O)c1c(CC)nc(n1Cc1ccc(cc1F)c1ccccc1S(=O)(=O)NC(=O)OCCC(C)C)CCC
InChI	1/C41H51FN4O6S/c1-6-9-24-45(40(48)30-16-11-10-12-17-30)25-22-36(47)39-35(8-3)43-38(15-7-2)46(39)28-32-21-20-31(27-34(32)42)33-18-13-14-19-37(33)53(50,51)44-41(49)52-26-23-29(4)5/h10-14,16-21,27,29H,6-9,15,22-26,28H2,1-5H3,(H,44,49)/f/h44H
InChI_3D	1S/C41H51FN4O6S/c1-6-9-24-45(40(48)30-16-11-10-12-17-30)25-22-36(47)39-35(8-3)43-38(15-7-2)46(39)28-32-21-20-31(27-34(32)42)33-18-13-14-19-37(33)53(50,51)44-41(49)52-26-23-29(4)5/h10-14,16-21,27,29H,6-9,15,22-26,28H2,1-5H3,(H,44,49)
AuxInfo	1/1/N:27,26,25,28,29,35,34,31,36,1,3,4,2,5,32,8,9,6,11,7,10,33,37,39,38,40,12,30,41,15,13,16,14,17,20,23,18,21,19,22,24,52,42,44,45,43,47,46,48,49,50,51,53/E:(4,5)(11,12)(16,17)(50,51)/F:m/E:m/CRV:53.6/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;;s7d12;d6s13;d8s9;s10;s12d16;d11s14;;d19;;s15;s19;;;;;;;s16;s20s25;s21;s23;s26s32;s27;s35;;s33;s36;s37;s28s29s37;s20d21;s19s21s30;s24;s22s38s39;d22;d23;d24;;;s24s40;s17;s18s44d49d50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s44;/rC:-4.9143,2.287,0;1.6449,7.851,0;-3.9622,1.9811,0;-5.6591,1.6197,0;.7788,8.3509,0;1.6508,6.851,0;-.0702,4.0894,0;-3.7528,.9979,0;-5.4497,.6365,0;-.0686,3.0894,0;-.0902,7.8458,0;1.6649,4.0971,0;.7921,4.5958,0;.7818,6.3458,0;-4.4955,.3207,0;.8041,2.5907,0;1.6753,3.092,0;-.0932,6.8406,0;;.3065,-.9519,0;1.6196,0,0;-4.131,-1.391,0;-.9512,.3087,0;-2.6897,6.3329,0;-.8712,-2.5684,0;3.1866,-1.5952,0;-2.3467,-5.6119,0;-6.6542,6.455,0;-7.0243,7.82,0;.8057,1.5907,0;-.2824,-1.7601,0;2.5711,.3078,0;-1.6941,-.3608,0;2.8788,-.6437,0;-2.555,-4.6338,0;-2.7633,-3.6557,0;-5.2893,6.8251,0;-2.4369,-1.0302,0;-2.9715,-2.6777,0;-4.4218,6.3277,0;-6.1568,7.3226,0;1.3079,-.9519,0;.8072,.5907,0;-1.8222,5.8355,0;-3.1798,-1.6996,0;-4.8739,-2.0604,0;-1.1595,1.2867,0;-2.6927,7.3329,0;-.4551,5.4735,0;-1.4603,7.2026,0;-3.5543,5.8303,0;2.5436,2.5959,0;-.9577,6.338,0;-5.0184,2.776,0;2.0772,8.1023,0;-3.5912,2.3163,0;-6.1345,1.7747,0;.778,8.8509,0;2.0849,6.6029,0;-.5043,4.3375,0;-3.2768,.845,0;-5.8222,.3029,0;-.5009,2.8381,0;-.5232,8.0957,0;2.096,4.3503,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.1656,-2.9725,0;2.7108,-1.7491,0;3.6623,-1.4413,0;3.3405,-2.0709,0;-1.8576,-5.5077,0;-2.8357,-5.716,0;-2.2425,-6.1009,0;-6.2205,6.2063,0;-7.088,6.7038,0;-6.9029,6.0213,0;-7.273,7.3862,0;-6.7756,8.2537,0;-7.4581,8.0687,0;.3057,1.5899,0;1.3057,1.5915,0;.1218,-2.0546,0;-.6865,-1.4657,0;3.0468,.4616,0;2.4172,.7835,0;-1.3594,-.7322,0;-2.0288,.0107,0;3.3546,-.4898,0;2.4031,-.7976,0;-3.044,-4.7379,0;-2.0659,-4.5297,0;-3.2523,-3.7599,0;-2.2742,-3.5516,0;-5.538,6.3914,0;-5.0406,7.2589,0;-2.1022,-1.4016,0;-2.7717,-.6587,0;-3.4606,-2.7818,0;-2.4825,-2.5735,0;-4.1731,6.7615,0;-4.6705,5.894,0;-5.9081,7.7563,0;-1.8207,5.3355,0;
Duplicates	CHEMBL101455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101455.sdf