CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193936_s0_t0 (2536495)

Formula C₂₉H₂₅N₅O₃S₂

MW 555.67

InChIKey ROKHMOQQGIYMMN-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.14

logP 5.6938

PSA 160.99

MR 161.757

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.74853

PM7_Total_Energy_ev -6067.99263

PM7_Electronic_Energy_ev -53923.50853

PM7_Dipole_Debye 2.09956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -1.733

PM7_COSMO_Area_square_ang 543.72

PM7_COSMO_Volue_cubic_ang 620.11

PM7_Electron_Affinity_ev 1.733

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 6.474

PM7_Global_Hardness_ev 3.237

PM7_Global_Softness_ev 0.3089280197713933

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -0.80925

PM7_Electrophilicity_ev 3.815400061785604

OPENEYE_Name (3~{Z})-1-[(2~{R})-3-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-propyl]-3-(3-oxoindolin-2-ylidene)indolin-2-one

SMILES c1ccc2c(c1)C(=C3C(=O)c4ccccc4N3)C(=O)N2CC(CSc5nnc(s5)Nc6ccc(cc6C)C)O

Canonical_SMILES O[C@H](CN1c2ccccc2/C(=C2/Nc3c(C2=O)cccc3)/C1=O)CSc1nnc(s1)Nc1ccc(cc1C)C

InChI 1/C29H25N5O3S2/c1-16-11-12-21(17(2)13-16)31-28-32-33-29(39-28)38-15-18(35)14-34-23-10-6-4-8-20(23)24(27(34)37)25-26(36)19-7-3-5-9-22(19)30-25/h3-13,18,30,35H,14-15H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H25N5O3S2/c1-16-11-12-21(17(2)13-16)31-28-32-33-29(39-28)38-15-18(35)14-34-23-10-6-4-8-20(23)24(27(34)37)25-26(36)19-7-3-5-9-22(19)30-25/h3-13,18,30,35H,14-15H2,1-2H3,(H,31,32)/b25-24-/t18-/m1/s1

AuxInfo 1/1/N:25,26,2,1,4,3,6,5,9,8,7,10,11,27,28,14,15,29,13,12,18,17,16,21,23,22,24,19,20,32,34,30,31,33,37,35,36,39,38/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;d5;d6;s7d11;s11;d8s12;d9s13;s10d15;;;s12;s13;w21s22;s21;s14;s15;;;s27s28;d19;d20s30;s17s23;s16s24s27;s18s19;d22;d24;s29;s19s20;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s34;s37;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;9.2567,5.5052,0;.868,1.5138,0;2.7876,-3.8756,0;8.2738,5.716,0;9.6205,7.2017,0;1.736,-.0012,0;3.9604,-2.582,0;9.925,6.2491,0;8.6376,7.4124,0;1.736,1.0058,0;3.0027,-2.8931,0;7.9593,6.6707,0;6.3111,6.1384,0;4.908,5.3291,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;10.9028,6.0395,0;8.3331,8.3649,0;3.0028,2.268,0;3.6208,4.1701,0;3.3118,3.219,0;6.5166,5.1581,0;5.649,4.6577,0;2.4109,-2.0783,0;2.6938,1.3169,0;6.9815,6.8803,0;4.7697,-.9873,0;4.2858,.5024,0;2.3608,3.528,0;5.3121,6.2442,0;3.9298,5.1211,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;9.411,5.0297,0;.868,2.0138,0;2.3121,-4.03,0;7.9397,5.344,0;9.9563,7.5722,0;11.0076,6.5284,0;10.798,5.5506,0;11.3917,5.9346,0;8.8094,8.5172,0;7.8569,8.2127,0;8.1809,8.8412,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;1.9109,-2.0782,0;6.8279,7.3561,0;1.9892,3.1935,0;

Duplicates CHEMBL5193936_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t0.sdf

Formula	C₂₉H₂₅N₅O₃S₂
MW	555.67
InChIKey	ROKHMOQQGIYMMN-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.14
logP	5.6938
PSA	160.99
MR	161.757
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.74853
PM7_Total_Energy_ev	-6067.99263
PM7_Electronic_Energy_ev	-53923.50853
PM7_Dipole_Debye	2.09956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-1.733
PM7_COSMO_Area_square_ang	543.72
PM7_COSMO_Volue_cubic_ang	620.11
PM7_Electron_Affinity_ev	1.733
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	6.474
PM7_Global_Hardness_ev	3.237
PM7_Global_Softness_ev	0.3089280197713933
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-0.80925
PM7_Electrophilicity_ev	3.815400061785604
OPENEYE_Name	(3~{Z})-1-[(2~{R})-3-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-propyl]-3-(3-oxoindolin-2-ylidene)indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=O)c4ccccc4N3)C(=O)N2CC(CSc5nnc(s5)Nc6ccc(cc6C)C)O
Canonical_SMILES	O[C@H](CN1c2ccccc2/C(=C2/Nc3c(C2=O)cccc3)/C1=O)CSc1nnc(s1)Nc1ccc(cc1C)C
InChI	1/C29H25N5O3S2/c1-16-11-12-21(17(2)13-16)31-28-32-33-29(39-28)38-15-18(35)14-34-23-10-6-4-8-20(23)24(27(34)37)25-26(36)19-7-3-5-9-22(19)30-25/h3-13,18,30,35H,14-15H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H25N5O3S2/c1-16-11-12-21(17(2)13-16)31-28-32-33-29(39-28)38-15-18(35)14-34-23-10-6-4-8-20(23)24(27(34)37)25-26(36)19-7-3-5-9-22(19)30-25/h3-13,18,30,35H,14-15H2,1-2H3,(H,31,32)/b25-24-/t18-/m1/s1
AuxInfo	1/1/N:25,26,2,1,4,3,6,5,9,8,7,10,11,27,28,14,15,29,13,12,18,17,16,21,23,22,24,19,20,32,34,30,31,33,37,35,36,39,38/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;d5;d6;s7d11;s11;d8s12;d9s13;s10d15;;;s12;s13;w21s22;s21;s14;s15;;;s27s28;d19;d20s30;s17s23;s16s24s27;s18s19;d22;d24;s29;s19s20;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s34;s37;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;9.2567,5.5052,0;.868,1.5138,0;2.7876,-3.8756,0;8.2738,5.716,0;9.6205,7.2017,0;1.736,-.0012,0;3.9604,-2.582,0;9.925,6.2491,0;8.6376,7.4124,0;1.736,1.0058,0;3.0027,-2.8931,0;7.9593,6.6707,0;6.3111,6.1384,0;4.908,5.3291,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;10.9028,6.0395,0;8.3331,8.3649,0;3.0028,2.268,0;3.6208,4.1701,0;3.3118,3.219,0;6.5166,5.1581,0;5.649,4.6577,0;2.4109,-2.0783,0;2.6938,1.3169,0;6.9815,6.8803,0;4.7697,-.9873,0;4.2858,.5024,0;2.3608,3.528,0;5.3121,6.2442,0;3.9298,5.1211,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;9.411,5.0297,0;.868,2.0138,0;2.3121,-4.03,0;7.9397,5.344,0;9.9563,7.5722,0;11.0076,6.5284,0;10.798,5.5506,0;11.3917,5.9346,0;8.8094,8.5172,0;7.8569,8.2127,0;8.1809,8.8412,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;1.9109,-2.0782,0;6.8279,7.3561,0;1.9892,3.1935,0;
Duplicates	CHEMBL5193936_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t0.sdf