CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186335_t1 (2528181)

Formula C₃₂H₃₁N₅O₅S₃

MW 661.81

InChIKey ZJJICUBHZLDPGF-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.36

logP 7.8616

PSA 203.12

MR 177.215

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.29787

PM7_Total_Energy_ev -7282.55511

PM7_Electronic_Energy_ev -82397.92922

PM7_Dipole_Debye 6.2954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 553.02

PM7_COSMO_Volue_cubic_ang 747.87

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 2.7796715802664558

OPENEYE_Name 2-[cyclopropylmethyl-[(1~{R})-1-[4-[5-methyl-2-(5-oxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]amino]-~{N}-cyclopropylsulfonyl-5-(3-thienyl)thiazole-4-carboxamide

SMILES c1cc(ccc1c2cc(ccc2c3[nH]c(=O)on3)C)C(C)N(c4nc(c(s4)c5ccsc5)C(=O)NS(=O)(=O)C6CC6)CC7CC7

Canonical_SMILES Cc1ccc(c(c1)c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)NS(=O)(=O)C1CC1)c1ccsc1)CC1CC1)C)c1noc(=O)[nH]1

InChI 1/C32H31N5O5S3/c1-18-3-12-25(29-34-32(39)42-35-29)26(15-18)22-8-6-21(7-9-22)19(2)37(16-20-4-5-20)31-33-27(28(44-31)23-13-14-43-17-23)30(38)36-45(40,41)24-10-11-24/h3,6-9,12-15,17,19-20,24H,4-5,10-11,16H2,1-2H3,(H,36,38)(H,34,35,39)/f/h34,36H

InChI_3D 1S/C32H31N5O5S3/c1-18-3-12-25(29-34-32(39)42-35-29)26(15-18)22-8-6-21(7-9-22)19(2)37(16-20-4-5-20)31-33-27(28(44-31)23-13-14-43-17-23)30(38)36-45(40,41)24-10-11-24/h3,6-9,12-15,17,19-20,24H,4-5,10-11,16H2,1-2H3,(H,36,38)(H,34,35,39)/t19-/m1/s1

AuxInfo 1/1/N:29,30,6,23,24,4,5,1,2,25,26,3,7,9,8,31,10,16,32,27,15,11,12,28,14,13,18,17,20,22,19,21,33,34,35,36,37,39,38,40,41,42,43,44,45/E:(4,5)(6,7)(8,9)(10,11)(40,41)/F:m/E:m/CRV:45.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;s1d2;s7d10;s8s11;s3d13;s4d5;s6d8;s12;d17;;s14;;s18;;s23;;s25;s23s24;s25s26;s16;;s27;s15s30;s18d19;s20s21;d20;s22;s19s31s32;d21;d22;;;s21s35;s9s10;s17s19;s28s36d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s34;s36;/rC:6.7237,-.7223,0;5.561,-2.0101,0;8.3421,-4.5238,0;5.9775,-.0487,0;4.8149,-1.3365,0;9.299,-4.2159,0;-2.067,.6706,0;8.7674,-2.5643,0;-2.8753,1.2592,0;-1.5664,2.2134,0;6.5116,-1.6996,0;-1.2577,1.2606,0;7.8105,-2.8723,0;7.6028,-3.8505,0;5.0194,-.3524,0;9.5165,-3.2345,0;-.3065,.9519,0;;1.3131,.9519,0;6.6508,-4.1568,0;5.3399,-5.1046,0;-.5889,-.8082,0;2.6253,4.5568,0;3.4139,5.1717,0;-2.7029,-3.5052,0;-2.6348,-4.5029,0;3.5535,4.1796,0;-1.8027,-3.945,0;10.4684,-2.9282,0;3.0503,.0781,0;3.1874,2.4683,0;3.7204,.8204,0;1.0014,0,0;6.3399,-5.1088,0;5.8429,-3.5649,0;-.1833,-1.7223,0;2.9782,1.4905,0;4.7512,-5.913,0;-1.5832,-.7024,0;-1.5804,-1.9417,0;.036,-3.1194,0;5.029,-4.1538,0;-2.571,2.2121,0;.5007,1.5426,0;-.7722,-2.5306,0;7.1996,-.5691,0;5.4571,-2.4992,0;8.2361,-5.0125,0;6.0836,.44,0;4.3396,-1.4918,0;9.6686,-4.5525,0;-2.0668,.1706,0;8.8713,-2.0752,0;-3.3505,1.1037,0;-1.2726,2.6179,0;2.2542,4.8919,0;2.3597,4.1333,0;3.8895,5.3261,0;3.1795,5.6133,0;-3.2001,-3.4523,0;-2.5646,-3.0247,0;-2.4326,-4.9602,0;-3.1202,-4.6229,0;4.0532,4.1619,0;-1.4561,-4.3054,0;10.3152,-2.4522,0;10.6216,-3.4041,0;10.9443,-2.775,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;3.6763,2.3637,0;2.6984,2.5729,0;4.0555,1.1915,0;6.6326,-5.5142,0;.3139,-1.7752,0;

Duplicates CHEMBL5186335_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186335_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186335_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186335_t1.sdf

Formula	C₃₂H₃₁N₅O₅S₃
MW	661.81
InChIKey	ZJJICUBHZLDPGF-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.36
logP	7.8616
PSA	203.12
MR	177.215
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.29787
PM7_Total_Energy_ev	-7282.55511
PM7_Electronic_Energy_ev	-82397.92922
PM7_Dipole_Debye	6.2954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	553.02
PM7_COSMO_Volue_cubic_ang	747.87
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	2.7796715802664558
OPENEYE_Name	2-[cyclopropylmethyl-[(1~{R})-1-[4-[5-methyl-2-(5-oxo-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]ethyl]amino]-~{N}-cyclopropylsulfonyl-5-(3-thienyl)thiazole-4-carboxamide
SMILES	c1cc(ccc1c2cc(ccc2c3[nH]c(=O)on3)C)C(C)N(c4nc(c(s4)c5ccsc5)C(=O)NS(=O)(=O)C6CC6)CC7CC7
Canonical_SMILES	Cc1ccc(c(c1)c1ccc(cc1)[C@H](N(c1sc(c(n1)C(=O)NS(=O)(=O)C1CC1)c1ccsc1)CC1CC1)C)c1noc(=O)[nH]1
InChI	1/C32H31N5O5S3/c1-18-3-12-25(29-34-32(39)42-35-29)26(15-18)22-8-6-21(7-9-22)19(2)37(16-20-4-5-20)31-33-27(28(44-31)23-13-14-43-17-23)30(38)36-45(40,41)24-10-11-24/h3,6-9,12-15,17,19-20,24H,4-5,10-11,16H2,1-2H3,(H,36,38)(H,34,35,39)/f/h34,36H
InChI_3D	1S/C32H31N5O5S3/c1-18-3-12-25(29-34-32(39)42-35-29)26(15-18)22-8-6-21(7-9-22)19(2)37(16-20-4-5-20)31-33-27(28(44-31)23-13-14-43-17-23)30(38)36-45(40,41)24-10-11-24/h3,6-9,12-15,17,19-20,24H,4-5,10-11,16H2,1-2H3,(H,36,38)(H,34,35,39)/t19-/m1/s1
AuxInfo	1/1/N:29,30,6,23,24,4,5,1,2,25,26,3,7,9,8,31,10,16,32,27,15,11,12,28,14,13,18,17,20,22,19,21,33,34,35,36,37,39,38,40,41,42,43,44,45/E:(4,5)(6,7)(8,9)(10,11)(40,41)/F:m/E:m/CRV:45.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;s1d2;s7d10;s8s11;s3d13;s4d5;s6d8;s12;d17;;s14;;s18;;s23;;s25;s23s24;s25s26;s16;;s27;s15s30;s18d19;s20s21;d20;s22;s19s31s32;d21;d22;;;s21s35;s9s10;s17s19;s28s36d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s34;s36;/rC:6.7237,-.7223,0;5.561,-2.0101,0;8.3421,-4.5238,0;5.9775,-.0487,0;4.8149,-1.3365,0;9.299,-4.2159,0;-2.067,.6706,0;8.7674,-2.5643,0;-2.8753,1.2592,0;-1.5664,2.2134,0;6.5116,-1.6996,0;-1.2577,1.2606,0;7.8105,-2.8723,0;7.6028,-3.8505,0;5.0194,-.3524,0;9.5165,-3.2345,0;-.3065,.9519,0;;1.3131,.9519,0;6.6508,-4.1568,0;5.3399,-5.1046,0;-.5889,-.8082,0;2.6253,4.5568,0;3.4139,5.1717,0;-2.7029,-3.5052,0;-2.6348,-4.5029,0;3.5535,4.1796,0;-1.8027,-3.945,0;10.4684,-2.9282,0;3.0503,.0781,0;3.1874,2.4683,0;3.7204,.8204,0;1.0014,0,0;6.3399,-5.1088,0;5.8429,-3.5649,0;-.1833,-1.7223,0;2.9782,1.4905,0;4.7512,-5.913,0;-1.5832,-.7024,0;-1.5804,-1.9417,0;.036,-3.1194,0;5.029,-4.1538,0;-2.571,2.2121,0;.5007,1.5426,0;-.7722,-2.5306,0;7.1996,-.5691,0;5.4571,-2.4992,0;8.2361,-5.0125,0;6.0836,.44,0;4.3396,-1.4918,0;9.6686,-4.5525,0;-2.0668,.1706,0;8.8713,-2.0752,0;-3.3505,1.1037,0;-1.2726,2.6179,0;2.2542,4.8919,0;2.3597,4.1333,0;3.8895,5.3261,0;3.1795,5.6133,0;-3.2001,-3.4523,0;-2.5646,-3.0247,0;-2.4326,-4.9602,0;-3.1202,-4.6229,0;4.0532,4.1619,0;-1.4561,-4.3054,0;10.3152,-2.4522,0;10.6216,-3.4041,0;10.9443,-2.775,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;3.6763,2.3637,0;2.6984,2.5729,0;4.0555,1.1915,0;6.6326,-5.5142,0;.3139,-1.7752,0;
Duplicates	CHEMBL5186335_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186335_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186335_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186335_t1.sdf