CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193936_s0_t1 (2536496)

Formula C₂₉H₂₅N₅O₃S₂

MW 555.67

InChIKey DRQCRHWQLJUYGI-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 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.58

logP 5.5377

PSA 166.17

MR 160.479

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.11681

PM7_Total_Energy_ev -6066.5633

PM7_Electronic_Energy_ev -53843.14775

PM7_Dipole_Debye 9.9031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.277

PM7_LUMO_Energy_ev -1.779

PM7_COSMO_Area_square_ang 545.53

PM7_COSMO_Volue_cubic_ang 622.68

PM7_Electron_Affinity_ev 1.779

PM7_Ionization_Energy_ev 8.277

PM7_Energy_Gap_ev 6.498

PM7_Global_Hardness_ev 3.249

PM7_Global_Softness_ev 0.3077870113881194

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -0.81225

PM7_Electrophilicity_ev 3.8905484764542937

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

SMILES c1ccc2c(c1)c(c(n2CC(CSc3nnc(s3)Nc4ccc(cc4C)C)O)O)C5=Nc6ccccc6C5=O

Canonical_SMILES Cc1ccc(c(c1)C)Nc1nnc(s1)SC[C@@H](Cn1c2ccccc2c(c1O)C1=Nc2c(C1=O)cccc2)O

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/h3-13,18,35,37H,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/h3-13,18,35,37H,14-15H2,1-2H3,(H,31,32)/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;s21s22;d21;s14;s15;;;s27s28;d19;d20s30;s17d23;s16s24s27;s18s19;d22;s24;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;s34;s36;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;6.8279,7.3561,0;4.5358,.9354,0;1.9892,3.1935,0;

Duplicates CHEMBL5193936_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t1.sdf

Formula	C₂₉H₂₅N₅O₃S₂
MW	555.67
InChIKey	DRQCRHWQLJUYGI-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	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.58
logP	5.5377
PSA	166.17
MR	160.479
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.11681
PM7_Total_Energy_ev	-6066.5633
PM7_Electronic_Energy_ev	-53843.14775
PM7_Dipole_Debye	9.9031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.277
PM7_LUMO_Energy_ev	-1.779
PM7_COSMO_Area_square_ang	545.53
PM7_COSMO_Volue_cubic_ang	622.68
PM7_Electron_Affinity_ev	1.779
PM7_Ionization_Energy_ev	8.277
PM7_Energy_Gap_ev	6.498
PM7_Global_Hardness_ev	3.249
PM7_Global_Softness_ev	0.3077870113881194
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-0.81225
PM7_Electrophilicity_ev	3.8905484764542937
OPENEYE_Name	2-[1-[(2~{R})-3-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-propyl]-2-hydroxy-indol-3-yl]indol-3-one
SMILES	c1ccc2c(c1)c(c(n2CC(CSc3nnc(s3)Nc4ccc(cc4C)C)O)O)C5=Nc6ccccc6C5=O
Canonical_SMILES	Cc1ccc(c(c1)C)Nc1nnc(s1)SC[C@@H](Cn1c2ccccc2c(c1O)C1=Nc2c(C1=O)cccc2)O
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/h3-13,18,35,37H,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/h3-13,18,35,37H,14-15H2,1-2H3,(H,31,32)/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;s21s22;d21;s14;s15;;;s27s28;d19;d20s30;s17d23;s16s24s27;s18s19;d22;s24;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;s34;s36;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;6.8279,7.3561,0;4.5358,.9354,0;1.9892,3.1935,0;
Duplicates	CHEMBL5193936_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193936_s0_t1.sdf