CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101039 (1099)

Formula C₃₇H₅₁FN₄O₆S

MW 698.89

InChIKey VAYOSZUZRWJZDI-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 102

Rotat_Bonds 22

Unbranched_Chain 3

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 7.06

logP 8.7966

PSA 136.05

MR 191.074

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.12742

PM7_Total_Energy_ev -8393.67632

PM7_Electronic_Energy_ev -98936.2783

PM7_Dipole_Debye 6.35592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 660.17

PM7_COSMO_Volue_cubic_ang 881.02

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -5.147

PM7_Electronigativity_ev 5.147

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 3.168094833771825

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

SMILES c1ccc(c(c1)c2ccc(c(c2)F)Cn3c(c(nc3CCC)CC)C(=O)CCN(C(=O)CCC)CCC)S(=O)(=O)NC(=O)OCCC(C)C

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

InChI 1/C37H51FN4O6S/c1-7-13-34-39-31(10-4)36(32(43)19-22-41(21-9-3)35(44)14-8-2)42(34)25-28-18-17-27(24-30(28)38)29-15-11-12-16-33(29)49(46,47)40-37(45)48-23-20-26(5)6/h11-12,15-18,24,26H,7-10,13-14,19-23,25H2,1-6H3,(H,40,45)/f/h40H

InChI_3D 1S/C37H51FN4O6S/c1-7-13-34-39-31(10-4)36(32(43)19-22-41(21-9-3)35(44)14-8-2)42(34)25-28-18-17-27(24-30(28)38)29-15-11-12-16-33(29)49(46,47)40-37(45)48-23-20-26(5)6/h11-12,15-18,24,26H,7-10,13-14,19-23,25H2,1-6H3,(H,40,45)

AuxInfo 1/1/N:20,21,22,19,23,24,30,31,32,26,1,2,27,29,3,6,4,5,28,33,35,34,36,7,25,37,8,10,9,11,14,16,12,15,17,13,18,48,38,40,41,39,42,43,44,45,46,47,49/E:(5,6)(46,47)/F:m/E:m/CRV:49.6/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4d7;d3s8;s5;s7d10;d6s9;;d13;;s13;;;;;;;;;s10;s14s19;s15;s16;s17;s20s27;s21s29;s22;;s28;s32;s33;s23s24s33;s14d15;s13s15s25;s18;s17s34s35;d16;d17;d18;;;s18s36;s11;s12s40d45d46;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s40;/rC:1.6449,7.851,0;.7788,8.3509,0;1.6508,6.851,0;-.0702,4.0894,0;-.0686,3.0894,0;-.0902,7.8458,0;1.6649,4.0971,0;.7921,4.5958,0;.7818,6.3458,0;.8041,2.5907,0;1.6753,3.092,0;-.0932,6.8406,0;;.3065,-.9519,0;1.6196,0,0;-.9512,.3087,0;-4.131,-1.391,0;-2.6897,6.3329,0;-.8712,-2.5684,0;3.1866,-1.5952,0;-6.3597,-3.3992,0;-2.555,-4.6338,0;-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;-4.8739,-2.0604,0;2.8788,-.6437,0;-5.6168,-2.7298,0;-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;-1.1595,1.2867,0;-4.3393,-.4129,0;-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;2.0772,8.1023,0;.778,8.8509,0;2.0849,6.6029,0;-.5043,4.3375,0;-.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;-6.6944,-3.0278,0;-6.025,-3.7706,0;-6.7311,-3.7339,0;-2.0659,-4.5297,0;-3.044,-4.7379,0;-2.4508,-5.1228,0;-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;-2.0288,.0107,0;-1.3594,-.7322,0;-5.2086,-1.6889,0;-4.5392,-2.4318,0;3.3546,-.4898,0;2.4031,-.7976,0;-5.2821,-3.1012,0;-5.9515,-2.3583,0;-3.2523,-3.7599,0;-2.2742,-3.5516,0;-5.538,6.3914,0;-5.0406,7.2589,0;-2.7717,-.6587,0;-2.1022,-1.4016,0;-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 CHEMBL101039

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101039.sdf

Formula	C₃₇H₅₁FN₄O₆S
MW	698.89
InChIKey	VAYOSZUZRWJZDI-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	102
Rotat_Bonds	22
Unbranched_Chain	3
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	7.06
logP	8.7966
PSA	136.05
MR	191.074
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.12742
PM7_Total_Energy_ev	-8393.67632
PM7_Electronic_Energy_ev	-98936.2783
PM7_Dipole_Debye	6.35592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	660.17
PM7_COSMO_Volue_cubic_ang	881.02
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-5.147
PM7_Electronigativity_ev	5.147
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	3.168094833771825
OPENEYE_Name	isopentyl ~{N}-[2-[4-[[5-[3-[butanoyl(propyl)amino]propanoyl]-4-ethyl-2-propyl-imidazol-1-yl]methyl]-3-fluoro-phenyl]phenyl]sulfonylcarbamate
SMILES	c1ccc(c(c1)c2ccc(c(c2)F)Cn3c(c(nc3CCC)CC)C(=O)CCN(C(=O)CCC)CCC)S(=O)(=O)NC(=O)OCCC(C)C
Canonical_SMILES	CCCN(C(=O)CCC)CCC(=O)c1c(CC)nc(n1Cc1ccc(cc1F)c1ccccc1S(=O)(=O)NC(=O)OCCC(C)C)CCC
InChI	1/C37H51FN4O6S/c1-7-13-34-39-31(10-4)36(32(43)19-22-41(21-9-3)35(44)14-8-2)42(34)25-28-18-17-27(24-30(28)38)29-15-11-12-16-33(29)49(46,47)40-37(45)48-23-20-26(5)6/h11-12,15-18,24,26H,7-10,13-14,19-23,25H2,1-6H3,(H,40,45)/f/h40H
InChI_3D	1S/C37H51FN4O6S/c1-7-13-34-39-31(10-4)36(32(43)19-22-41(21-9-3)35(44)14-8-2)42(34)25-28-18-17-27(24-30(28)38)29-15-11-12-16-33(29)49(46,47)40-37(45)48-23-20-26(5)6/h11-12,15-18,24,26H,7-10,13-14,19-23,25H2,1-6H3,(H,40,45)
AuxInfo	1/1/N:20,21,22,19,23,24,30,31,32,26,1,2,27,29,3,6,4,5,28,33,35,34,36,7,25,37,8,10,9,11,14,16,12,15,17,13,18,48,38,40,41,39,42,43,44,45,46,47,49/E:(5,6)(46,47)/F:m/E:m/CRV:49.6/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4d7;d3s8;s5;s7d10;d6s9;;d13;;s13;;;;;;;;;s10;s14s19;s15;s16;s17;s20s27;s21s29;s22;;s28;s32;s33;s23s24s33;s14d15;s13s15s25;s18;s17s34s35;d16;d17;d18;;;s18s36;s11;s12s40d45d46;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s40;/rC:1.6449,7.851,0;.7788,8.3509,0;1.6508,6.851,0;-.0702,4.0894,0;-.0686,3.0894,0;-.0902,7.8458,0;1.6649,4.0971,0;.7921,4.5958,0;.7818,6.3458,0;.8041,2.5907,0;1.6753,3.092,0;-.0932,6.8406,0;;.3065,-.9519,0;1.6196,0,0;-.9512,.3087,0;-4.131,-1.391,0;-2.6897,6.3329,0;-.8712,-2.5684,0;3.1866,-1.5952,0;-6.3597,-3.3992,0;-2.555,-4.6338,0;-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;-4.8739,-2.0604,0;2.8788,-.6437,0;-5.6168,-2.7298,0;-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;-1.1595,1.2867,0;-4.3393,-.4129,0;-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;2.0772,8.1023,0;.778,8.8509,0;2.0849,6.6029,0;-.5043,4.3375,0;-.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;-6.6944,-3.0278,0;-6.025,-3.7706,0;-6.7311,-3.7339,0;-2.0659,-4.5297,0;-3.044,-4.7379,0;-2.4508,-5.1228,0;-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;-2.0288,.0107,0;-1.3594,-.7322,0;-5.2086,-1.6889,0;-4.5392,-2.4318,0;3.3546,-.4898,0;2.4031,-.7976,0;-5.2821,-3.1012,0;-5.9515,-2.3583,0;-3.2523,-3.7599,0;-2.2742,-3.5516,0;-5.538,6.3914,0;-5.0406,7.2589,0;-2.7717,-.6587,0;-2.1022,-1.4016,0;-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	CHEMBL101039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101039.sdf