CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189941 (2532083)

Formula C₂₈H₂₆N₄O₄S

MW 514.6

InChIKey STBCXJJWBFCCRD-BOUTZMIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.18

logP 6.3853

PSA 140.61

MR 144.643

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.89129

PM7_Total_Energy_ev -5891.9414

PM7_Electronic_Energy_ev -56689.79004

PM7_Dipole_Debye 5.77139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -1.444

PM7_COSMO_Area_square_ang 464.24

PM7_COSMO_Volue_cubic_ang 603.15

PM7_Electron_Affinity_ev 1.444

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.218

PM7_Global_Hardness_ev 3.609

PM7_Global_Softness_ev 0.2770850651149903

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -0.90225

PM7_Electrophilicity_ev 3.537380022166805

OPENEYE_Name 4-(4-carbamoyl-3-isobutoxy-phenyl)-5-(4-imidazol-1-yl-2-methyl-phenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

SMILES c1cc(cc(c1c2cc3c(n2c4ccc(c(c4)OCC(C)C)C(=O)N)cc(s3)C(=O)O)C)n5ccnc5

Canonical_SMILES CC(COc1cc(ccc1C(=O)N)n1c(cc2c1cc(s2)C(=O)O)c1ccc(cc1C)n1ccnc1)C

InChI 1/C28H26N4O4S/c1-16(2)14-36-24-11-19(5-7-21(24)27(29)33)32-22(12-25-23(32)13-26(37-25)28(34)35)20-6-4-18(10-17(20)3)31-9-8-30-15-31/h4-13,15-16H,14H2,1-3H3,(H2,29,33)(H,34,35)/f/h34H,29H2

InChI_3D 1S/C28H26N4O4S/c1-16(2)14-36-24-11-19(5-7-21(24)27(29)33)32-22(12-25-23(32)13-26(37-25)28(34)35)20-6-4-18(10-17(20)3)31-9-8-30-15-31/h4-13,15-16H,14H2,1-3H3,(H2,29,33)(H,34,35)

AuxInfo 1/1/N:25,26,24,3,4,1,2,9,10,5,7,8,6,27,11,28,14,16,17,12,13,20,15,18,19,21,22,23,32,29,30,31,33,34,35,36,37/E:(1,2)(34,35)/F:25,26,24,3,4,1,2,9,10,5,7,8,6,27,11,28,14,16,17,12,13,20,15,18,19,21,22,23,32,29,30,31,33,35,34,36,37/E:(1,2)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;d9;;s1;s2;s5d12;s6;s3d5;s4d7;s7d13;s8d15;d8s12;d6;s13;s21;s14;;;;s25s26s27;s9d11;s10s11s16;s15s17s20;s22;d22;d23;s23;s18s27;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;s32;s35;/rC:-1.5014,-.8607,0;.3913,-4.1719,0;-2.5066,-.8561,0;.7005,-3.2208,0;-2.4987,.8789,0;2.4863,-.821,0;-.948,-2.6796,0;.5915,.8064,0;-5.5499,.5283,0;-4.5961,.829,0;-4.606,-.7906,0;-1,.0045,0;-.5925,-4.3778,0;-1.4935,.8743,0;1.5367,-.5071,0;-3.0104,.0137,0;.0359,-2.4737,0;-1.2672,-3.6327,0;1.5413,.493,0;;3.0782,-.0149,0;-.9017,-5.3288,0;4.0782,-.0199,0;-.6095,2.3846,0;-4.5541,-5.5795,0;-3.916,-6.8416,0;-3.292,-4.9414,0;-3.604,-5.8915,0;-5.556,-.4731,0;-4.0104,.0182,0;.5842,-.8118,0;-.2327,-6.0721,0;-1.8799,-5.5366,0;4.5739,-.8884,0;4.5825,.8436,0;-2.9801,-3.9913,0;2.4944,.797,0;-1.2528,-1.2945,0;.7253,-4.544,0;-2.7573,-1.2887,0;1.1899,-3.1184,0;-2.7455,1.3137,0;2.6384,-1.2973,0;-1.2803,-2.306,0;.4392,1.2826,0;-5.9522,.8251,0;-4.4389,1.3036,0;-4.455,-1.2673,0;-.178,2.132,0;-1.041,2.6372,0;-.3569,2.8161,0;-4.3981,-5.1045,0;-4.7101,-6.0546,0;-5.0291,-5.4235,0;-3.4409,-6.9976,0;-4.391,-6.6856,0;-4.0719,-7.3166,0;-2.817,-5.0974,0;-3.7671,-4.7854,0;-3.1289,-6.0475,0;.2564,-5.9682,0;-.3872,-6.5476,0;5.0825,.8412,0;

Duplicates CHEMBL5189941

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189941.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189941.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189941.sdf

Formula	C₂₈H₂₆N₄O₄S
MW	514.6
InChIKey	STBCXJJWBFCCRD-BOUTZMIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.18
logP	6.3853
PSA	140.61
MR	144.643
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.89129
PM7_Total_Energy_ev	-5891.9414
PM7_Electronic_Energy_ev	-56689.79004
PM7_Dipole_Debye	5.77139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-1.444
PM7_COSMO_Area_square_ang	464.24
PM7_COSMO_Volue_cubic_ang	603.15
PM7_Electron_Affinity_ev	1.444
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.218
PM7_Global_Hardness_ev	3.609
PM7_Global_Softness_ev	0.2770850651149903
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-0.90225
PM7_Electrophilicity_ev	3.537380022166805
OPENEYE_Name	4-(4-carbamoyl-3-isobutoxy-phenyl)-5-(4-imidazol-1-yl-2-methyl-phenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILES	c1cc(cc(c1c2cc3c(n2c4ccc(c(c4)OCC(C)C)C(=O)N)cc(s3)C(=O)O)C)n5ccnc5
Canonical_SMILES	CC(COc1cc(ccc1C(=O)N)n1c(cc2c1cc(s2)C(=O)O)c1ccc(cc1C)n1ccnc1)C
InChI	1/C28H26N4O4S/c1-16(2)14-36-24-11-19(5-7-21(24)27(29)33)32-22(12-25-23(32)13-26(37-25)28(34)35)20-6-4-18(10-17(20)3)31-9-8-30-15-31/h4-13,15-16H,14H2,1-3H3,(H2,29,33)(H,34,35)/f/h34H,29H2
InChI_3D	1S/C28H26N4O4S/c1-16(2)14-36-24-11-19(5-7-21(24)27(29)33)32-22(12-25-23(32)13-26(37-25)28(34)35)20-6-4-18(10-17(20)3)31-9-8-30-15-31/h4-13,15-16H,14H2,1-3H3,(H2,29,33)(H,34,35)
AuxInfo	1/1/N:25,26,24,3,4,1,2,9,10,5,7,8,6,27,11,28,14,16,17,12,13,20,15,18,19,21,22,23,32,29,30,31,33,34,35,36,37/E:(1,2)(34,35)/F:25,26,24,3,4,1,2,9,10,5,7,8,6,27,11,28,14,16,17,12,13,20,15,18,19,21,22,23,32,29,30,31,33,35,34,36,37/E:(1,2)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;d9;;s1;s2;s5d12;s6;s3d5;s4d7;s7d13;s8d15;d8s12;d6;s13;s21;s14;;;;s25s26s27;s9d11;s10s11s16;s15s17s20;s22;d22;d23;s23;s18s27;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;s32;s35;/rC:-1.5014,-.8607,0;.3913,-4.1719,0;-2.5066,-.8561,0;.7005,-3.2208,0;-2.4987,.8789,0;2.4863,-.821,0;-.948,-2.6796,0;.5915,.8064,0;-5.5499,.5283,0;-4.5961,.829,0;-4.606,-.7906,0;-1,.0045,0;-.5925,-4.3778,0;-1.4935,.8743,0;1.5367,-.5071,0;-3.0104,.0137,0;.0359,-2.4737,0;-1.2672,-3.6327,0;1.5413,.493,0;;3.0782,-.0149,0;-.9017,-5.3288,0;4.0782,-.0199,0;-.6095,2.3846,0;-4.5541,-5.5795,0;-3.916,-6.8416,0;-3.292,-4.9414,0;-3.604,-5.8915,0;-5.556,-.4731,0;-4.0104,.0182,0;.5842,-.8118,0;-.2327,-6.0721,0;-1.8799,-5.5366,0;4.5739,-.8884,0;4.5825,.8436,0;-2.9801,-3.9913,0;2.4944,.797,0;-1.2528,-1.2945,0;.7253,-4.544,0;-2.7573,-1.2887,0;1.1899,-3.1184,0;-2.7455,1.3137,0;2.6384,-1.2973,0;-1.2803,-2.306,0;.4392,1.2826,0;-5.9522,.8251,0;-4.4389,1.3036,0;-4.455,-1.2673,0;-.178,2.132,0;-1.041,2.6372,0;-.3569,2.8161,0;-4.3981,-5.1045,0;-4.7101,-6.0546,0;-5.0291,-5.4235,0;-3.4409,-6.9976,0;-4.391,-6.6856,0;-4.0719,-7.3166,0;-2.817,-5.0974,0;-3.7671,-4.7854,0;-3.1289,-6.0475,0;.2564,-5.9682,0;-.3872,-6.5476,0;5.0825,.8412,0;
Duplicates	CHEMBL5189941
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189941.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189941.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189941.sdf