CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193194_p0 (2535670)

Formula C₃₄H₃₉FN₆O₈S

MW 710.78

InChIKey JUOKIFQCAPGRNU-SMSUQKOKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.7

logP 3.6248

PSA 214.48

MR 182.502

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.35521

PM7_Total_Energy_ev -8825.53272

PM7_Electronic_Energy_ev -103849.24627

PM7_Dipole_Debye 5.34001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 573.84

PM7_COSMO_Volue_cubic_ang 824.08

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 3.392316472232349

OPENEYE_Name 3-[[(2~{S})-3-[(3~{S})-3-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-2-[[(2~{S})-2-(methylamino)propanoyl]amino]-3-oxo-propyl]carbamoyl]-4-methoxy-benzenesulfonyl fluoride

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

Canonical_SMILES CN[C@H](C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccccc1)CNC(=O)c1cc(ccc1OC)S(=O)(=O)F)C

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)/f/h38-40H,36H2

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)/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:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.1069,-6.0109,0;;0,1.0089,0;2.4658,-5.2433,0;4.0931,-5.8451,0;.8707,-.4993,0;.8707,1.5185,0;2.8145,-4.3005,0;4.4418,-4.9024,0;6.7727,7.8603,0;5.9056,8.3687,0;5.0279,6.8721,0;5.895,6.3636,0;1.7371,0,0;1.7414,1.0089,0;3.8043,-4.1253,0;6.763,6.8603,0;5.0288,7.8773,0;5.8897,5.3636,0;4.4662,.1613,0;5.005,1.8683,0;5.6961,-1.8929,0;6.5057,1.9943,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;8.5057,1.9836,0;8.3637,.4843,0;8.495,6.8485,0;4.4113,-2.4839,0;5.0157,3.8683,0;5.0103,2.8683,0;4.7581,-1.546,0;7.5057,1.9889,0;3.4848,1.0014,0;5.8646,-2.8786,0;5.021,4.8683,0;5.105,-.6081,0;6.0103,2.863,0;7.5003,.989,0;6.753,4.859,0;4.8131,1.0992,0;5.8683,1.3637,0;6.4654,-1.254,0;6.0011,1.1309,0;4.672,9.2457,0;3.6603,7.5205,0;7.6256,6.3544,0;3.3036,8.889,0;4.1662,8.3831,0;2.9335,-6.4798,0;-.4326,-.2506,0;-.4338,1.2576,0;1.9731,-5.3283,0;4.412,-6.2303,0;.8712,-.9993,0;.8707,2.0185,0;2.494,-3.9168,0;4.9349,-4.8195,0;7.2077,8.1067,0;5.9104,8.8687,0;4.5939,6.6238,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;8.503,1.4836,0;8.5083,2.4836,0;9.0056,1.9809,0;8.1114,.0527,0;8.616,.916,0;8.7954,.232,0;8.2479,7.2832,0;8.7421,6.4138,0;8.9297,7.0956,0;3.9423,-2.3105,0;4.8802,-2.6574,0;5.5157,3.8656,0;4.5157,3.8709,0;4.5103,2.871,0;4.2892,-1.3726,0;7.5083,2.4889,0;5.4799,-3.198,0;6.3336,-3.052,0;4.5893,5.1206,0;5.5979,-.5238,0;6.2626,3.2946,0;7.066,.7413,0;

Duplicates CHEMBL5193194_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p0.sdf

Formula	C₃₄H₃₉FN₆O₈S
MW	710.78
InChIKey	JUOKIFQCAPGRNU-SMSUQKOKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.7
logP	3.6248
PSA	214.48
MR	182.502
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.35521
PM7_Total_Energy_ev	-8825.53272
PM7_Electronic_Energy_ev	-103849.24627
PM7_Dipole_Debye	5.34001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	573.84
PM7_COSMO_Volue_cubic_ang	824.08
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	3.392316472232349
OPENEYE_Name	3-[[(2~{S})-3-[(3~{S})-3-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-2-[[(2~{S})-2-(methylamino)propanoyl]amino]-3-oxo-propyl]carbamoyl]-4-methoxy-benzenesulfonyl fluoride
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C2Cc3ccccc3CN2C(=O)C(CNC(=O)c4cc(ccc4OC)S(=O)(=O)F)NC(=O)C(C)NC
Canonical_SMILES	CN[C@H](C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccccc1)CNC(=O)c1cc(ccc1OC)S(=O)(=O)F)C
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)/f/h38-40H,36H2
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)/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:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.1069,-6.0109,0;;0,1.0089,0;2.4658,-5.2433,0;4.0931,-5.8451,0;.8707,-.4993,0;.8707,1.5185,0;2.8145,-4.3005,0;4.4418,-4.9024,0;6.7727,7.8603,0;5.9056,8.3687,0;5.0279,6.8721,0;5.895,6.3636,0;1.7371,0,0;1.7414,1.0089,0;3.8043,-4.1253,0;6.763,6.8603,0;5.0288,7.8773,0;5.8897,5.3636,0;4.4662,.1613,0;5.005,1.8683,0;5.6961,-1.8929,0;6.5057,1.9943,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;8.5057,1.9836,0;8.3637,.4843,0;8.495,6.8485,0;4.4113,-2.4839,0;5.0157,3.8683,0;5.0103,2.8683,0;4.7581,-1.546,0;7.5057,1.9889,0;3.4848,1.0014,0;5.8646,-2.8786,0;5.021,4.8683,0;5.105,-.6081,0;6.0103,2.863,0;7.5003,.989,0;6.753,4.859,0;4.8131,1.0992,0;5.8683,1.3637,0;6.4654,-1.254,0;6.0011,1.1309,0;4.672,9.2457,0;3.6603,7.5205,0;7.6256,6.3544,0;3.3036,8.889,0;4.1662,8.3831,0;2.9335,-6.4798,0;-.4326,-.2506,0;-.4338,1.2576,0;1.9731,-5.3283,0;4.412,-6.2303,0;.8712,-.9993,0;.8707,2.0185,0;2.494,-3.9168,0;4.9349,-4.8195,0;7.2077,8.1067,0;5.9104,8.8687,0;4.5939,6.6238,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;8.503,1.4836,0;8.5083,2.4836,0;9.0056,1.9809,0;8.1114,.0527,0;8.616,.916,0;8.7954,.232,0;8.2479,7.2832,0;8.7421,6.4138,0;8.9297,7.0956,0;3.9423,-2.3105,0;4.8802,-2.6574,0;5.5157,3.8656,0;4.5157,3.8709,0;4.5103,2.871,0;4.2892,-1.3726,0;7.5083,2.4889,0;5.4799,-3.198,0;6.3336,-3.052,0;4.5893,5.1206,0;5.5979,-.5238,0;6.2626,3.2946,0;7.066,.7413,0;
Duplicates	CHEMBL5193194_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193194_p0.sdf