CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193194_p7 (2535671)

Formula C₃₄H₄₀FN₆O₈S

MW 711.79

InChIKey JUOKIFQCAPGRNU-MUVUKCEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.7

logP 2.2077

PSA 219.06

MR 183.759

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.63931

PM7_Total_Energy_ev -8833.04137

PM7_Electronic_Energy_ev -106381.83429

PM7_Dipole_Debye 30.24666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.99

PM7_LUMO_Energy_ev -3.819

PM7_COSMO_Area_square_ang 574.01

PM7_COSMO_Volue_cubic_ang 839.14

PM7_Electron_Affinity_ev 3.819

PM7_Ionization_Energy_ev 10.99

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -7.4045

PM7_Electronigativity_ev 7.4045

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 7.645603158555292

OPENEYE_Name [(1~{S})-2-[[(1~{S})-2-[(3~{S})-3-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-1-[[(5-fluorosulfonyl-2-methoxy-benzoyl)amino]methyl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C2Cc3ccccc3CN2C(=O)C(CNC(=O)c4cc(ccc4OC)S(=O)(=O)F)NC(=O)C(C)[NH2+]C

Canonical_SMILES COc1ccc(cc1C(=O)NC[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H]([NH2+]C)C)S(=O)(=O)F

InChI 1/C34H39FN6O8S/c1-20(37-2)31(43)40-27(18-38-32(44)25-17-24(50(35,47)48)13-14-29(25)49-3)34(46)41-19-23-12-8-7-11-22(23)16-28(41)33(45)39-26(30(36)42)15-21-9-5-4-6-10-21/h4-14,17,20,26-28,37H,15-16,18-19H2,1-3H3,(H2,36,42)(H,38,44)(H,39,45)(H,40,43)/p+1/fC34H40FN6O8S/h37-40H,36H2/q+1

InChI_3D 1S/C34H39FN6O8S/c1-20(37-2)31(43)40-27(18-38-32(44)25-17-24(50(35,47)48)13-14-29(25)49-3)34(46)41-19-23-12-8-7-11-22(23)16-28(41)33(45)39-26(30(36)42)15-21-9-5-4-6-10-21/h4-14,17,20,26-28,37H,15-16,18-19H2,1-3H3,(H2,36,42)(H,38,44)(H,39,45)(H,40,43)/p+1/t20-,26-,27-,28-/m0/s1

AuxInfo 1/1/N:27,28,29,1,4,5,2,3,8,9,6,7,11,10,30,24,12,31,25,34,16,14,15,18,13,33,32,26,17,22,23,19,20,21,49,36,40,37,38,39,35,44,45,41,42,43,46,47,48,50/E:(5,6)(9,10)(47,48)/F:m/E:m/CRV:50.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;s12;d6;d7s14;d8s9;s10d13;s11d12;s13;;;;;s14;s15;s20s24;;;;s16;;s21s31;s22s30;s23s27;s21s25s26;s22;s19s31;s20s33;s23s32;s28s34;d19;d20;d21;d22;d23;;;s17s29;;s18d46d47s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s36;s36;s37;s38;s39;s40;s40;/rC:8.5196,-2.9371,0;;0,1.0089,0;7.752,-3.5782,0;8.3539,-1.9509,0;.8707,-.4993,0;.8707,1.5185,0;6.8092,-3.2295,0;7.4111,-1.6022,0;3.3013,7.8788,0;4.1738,8.378,0;5.0355,6.8721,0;4.163,6.3729,0;1.7371,0,0;1.7414,1.0089,0;6.634,-2.2397,0;3.3003,6.8787,0;5.0453,7.8772,0;4.1576,5.3729,0;4.4662,.1613,0;5.005,1.8683,0;4.4113,-2.4839,0;6.5149,3.7263,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;7.5096,2.721,0;9.5149,3.7103,0;1.5683,6.8855,0;5.6961,-1.8929,0;5.0157,3.8683,0;5.0103,2.8683,0;4.7581,-1.546,0;7.5149,3.721,0;3.4848,1.0014,0;3.4256,-2.6525,0;5.021,4.8683,0;5.105,-.6081,0;6.0103,2.863,0;8.5149,3.7156,0;3.289,4.8775,0;4.8131,1.0992,0;5.8683,1.3637,0;5.0501,-3.2533,0;6.0195,4.595,0;5.4166,9.2418,0;6.4099,7.5058,0;2.4324,6.3821,0;6.7812,8.8704,0;5.9132,8.3738,0;8.9885,-3.1105,0;-.4326,-.2506,0;-.4338,1.2576,0;7.837,-4.0709,0;8.739,-1.632,0;.8712,-.9993,0;.8707,2.0185,0;6.4255,-3.55,0;7.3282,-1.1091,0;2.8689,8.1298,0;4.1743,8.878,0;5.4667,6.6191,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;7.0096,2.7236,0;8.0096,2.7183,0;7.5069,2.221,0;9.5175,4.2103,0;9.5122,3.2103,0;10.0149,3.7076,0;1.82,7.3175,0;1.3166,6.4534,0;1.1363,7.1371,0;5.5226,-2.3618,0;5.8695,-1.4239,0;4.5157,3.8709,0;5.5157,3.8656,0;4.5103,2.871,0;4.2892,-1.3726,0;7.5176,4.221,0;3.1062,-2.2678,0;3.2522,-3.1214,0;5.4553,5.1159,0;5.5979,-.5238,0;6.258,2.4286,0;8.5122,3.2156,0;8.5176,4.2156,0;

Duplicates CHEMBL5193194_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p7.sdf

Formula	C₃₄H₄₀FN₆O₈S
MW	711.79
InChIKey	JUOKIFQCAPGRNU-MUVUKCEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.7
logP	2.2077
PSA	219.06
MR	183.759
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.63931
PM7_Total_Energy_ev	-8833.04137
PM7_Electronic_Energy_ev	-106381.83429
PM7_Dipole_Debye	30.24666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.99
PM7_LUMO_Energy_ev	-3.819
PM7_COSMO_Area_square_ang	574.01
PM7_COSMO_Volue_cubic_ang	839.14
PM7_Electron_Affinity_ev	3.819
PM7_Ionization_Energy_ev	10.99
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-7.4045
PM7_Electronigativity_ev	7.4045
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	7.645603158555292
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-2-[(3~{S})-3-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-1-[[(5-fluorosulfonyl-2-methoxy-benzoyl)amino]methyl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C2Cc3ccccc3CN2C(=O)C(CNC(=O)c4cc(ccc4OC)S(=O)(=O)F)NC(=O)C(C)[NH2+]C
Canonical_SMILES	COc1ccc(cc1C(=O)NC[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H]([NH2+]C)C)S(=O)(=O)F
InChI	1/C34H39FN6O8S/c1-20(37-2)31(43)40-27(18-38-32(44)25-17-24(50(35,47)48)13-14-29(25)49-3)34(46)41-19-23-12-8-7-11-22(23)16-28(41)33(45)39-26(30(36)42)15-21-9-5-4-6-10-21/h4-14,17,20,26-28,37H,15-16,18-19H2,1-3H3,(H2,36,42)(H,38,44)(H,39,45)(H,40,43)/p+1/fC34H40FN6O8S/h37-40H,36H2/q+1
InChI_3D	1S/C34H39FN6O8S/c1-20(37-2)31(43)40-27(18-38-32(44)25-17-24(50(35,47)48)13-14-29(25)49-3)34(46)41-19-23-12-8-7-11-22(23)16-28(41)33(45)39-26(30(36)42)15-21-9-5-4-6-10-21/h4-14,17,20,26-28,37H,15-16,18-19H2,1-3H3,(H2,36,42)(H,38,44)(H,39,45)(H,40,43)/p+1/t20-,26-,27-,28-/m0/s1
AuxInfo	1/1/N:27,28,29,1,4,5,2,3,8,9,6,7,11,10,30,24,12,31,25,34,16,14,15,18,13,33,32,26,17,22,23,19,20,21,49,36,40,37,38,39,35,44,45,41,42,43,46,47,48,50/E:(5,6)(9,10)(47,48)/F:m/E:m/CRV:50.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;s12;d6;d7s14;d8s9;s10d13;s11d12;s13;;;;;s14;s15;s20s24;;;;s16;;s21s31;s22s30;s23s27;s21s25s26;s22;s19s31;s20s33;s23s32;s28s34;d19;d20;d21;d22;d23;;;s17s29;;s18d46d47s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s36;s36;s37;s38;s39;s40;s40;/rC:8.5196,-2.9371,0;;0,1.0089,0;7.752,-3.5782,0;8.3539,-1.9509,0;.8707,-.4993,0;.8707,1.5185,0;6.8092,-3.2295,0;7.4111,-1.6022,0;3.3013,7.8788,0;4.1738,8.378,0;5.0355,6.8721,0;4.163,6.3729,0;1.7371,0,0;1.7414,1.0089,0;6.634,-2.2397,0;3.3003,6.8787,0;5.0453,7.8772,0;4.1576,5.3729,0;4.4662,.1613,0;5.005,1.8683,0;4.4113,-2.4839,0;6.5149,3.7263,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;7.5096,2.721,0;9.5149,3.7103,0;1.5683,6.8855,0;5.6961,-1.8929,0;5.0157,3.8683,0;5.0103,2.8683,0;4.7581,-1.546,0;7.5149,3.721,0;3.4848,1.0014,0;3.4256,-2.6525,0;5.021,4.8683,0;5.105,-.6081,0;6.0103,2.863,0;8.5149,3.7156,0;3.289,4.8775,0;4.8131,1.0992,0;5.8683,1.3637,0;5.0501,-3.2533,0;6.0195,4.595,0;5.4166,9.2418,0;6.4099,7.5058,0;2.4324,6.3821,0;6.7812,8.8704,0;5.9132,8.3738,0;8.9885,-3.1105,0;-.4326,-.2506,0;-.4338,1.2576,0;7.837,-4.0709,0;8.739,-1.632,0;.8712,-.9993,0;.8707,2.0185,0;6.4255,-3.55,0;7.3282,-1.1091,0;2.8689,8.1298,0;4.1743,8.878,0;5.4667,6.6191,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;7.0096,2.7236,0;8.0096,2.7183,0;7.5069,2.221,0;9.5175,4.2103,0;9.5122,3.2103,0;10.0149,3.7076,0;1.82,7.3175,0;1.3166,6.4534,0;1.1363,7.1371,0;5.5226,-2.3618,0;5.8695,-1.4239,0;4.5157,3.8709,0;5.5157,3.8656,0;4.5103,2.871,0;4.2892,-1.3726,0;7.5176,4.221,0;3.1062,-2.2678,0;3.2522,-3.1214,0;5.4553,5.1159,0;5.5979,-.5238,0;6.258,2.4286,0;8.5122,3.2156,0;8.5176,4.2156,0;
Duplicates	CHEMBL5193194_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p7.sdf