CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187444_t1 (2529362)

Formula C₂₂H₂₂N₆O₂S

MW 434.52

InChIKey INDXMLIWSLABKZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.1756

PSA 133.82

MR 121.816

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.73338

PM7_Total_Energy_ev -4880.56971

PM7_Electronic_Energy_ev -42487.37605

PM7_Dipole_Debye 4.9892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 423.95

PM7_COSMO_Volue_cubic_ang 511.79

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 3.2761084082496033

OPENEYE_Name 3-[(~{E})-[5-(3-hydroxypropylsulfanyl)-3-methyl-1-phenyl-pyrazol-4-yl]methylazo]-1~{H}-quinoxalin-2-one

SMILES c1ccc(cc1)n2c(c(c(n2)C)CN=Nc3c(=O)[nH]c4ccccc4n3)SCCCO

Canonical_SMILES OCCCSc1c(C/N=N/c2nc3ccccc3[nH]c2=O)c(nn1c1ccccc1)C

InChI 1/C22H22N6O2S/c1-15-17(14-23-26-20-21(30)25-19-11-6-5-10-18(19)24-20)22(31-13-7-12-29)28(27-15)16-8-3-2-4-9-16/h2-6,8-11,29H,7,12-14H2,1H3,(H,25,30)/f/h25H

InChI_3D 1S/C22H22N6O2S/c1-15-17(14-23-26-20-21(30)25-19-11-6-5-10-18(19)24-20)22(31-13-7-12-29)28(27-15)16-8-3-2-4-9-16/h2-6,8-11,29H,7,12-14H2,1H3,(H,25,30)/b26-23+

AuxInfo 1/1/N:19,1,3,4,2,5,20,7,8,6,9,21,22,18,14,12,10,11,13,16,17,15,25,24,27,28,23,26,30,29,31/E:(3,4)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;s10;d10;;s16;s10;s14;;s20;s20;d14;s11d16;s18;s12s15s23;s13s17;s16w25;d17;s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s30;/rC:11.5191,-1.0212,0;;10.9337,-.2105,0;11.115,-1.936,0;0,1.0057,0;.8679,-.4978,0;9.934,-.3155,0;10.1153,-2.041,0;.8679,1.5135,0;6.9388,-.9982,0;1.7371,0,0;9.5197,-1.2313,0;1.7358,1.0057,0;7.0445,-1.9925,0;7.8543,-.5922,0;3.4748,.0022,0;3.4735,1.0079,0;6.0728,-.4981,0;6.3001,-2.6603,0;6.5764,1.7245,0;5.8334,2.3938,0;7.3194,1.0552,0;8.022,-2.2053,0;2.6038,-.4989,0;5.2069,.002,0;8.5252,-1.3358,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;5.0904,3.0631,0;8.0624,.3859,0;12.0164,-.969,0;-.4327,-.2506,0;11.1377,.246,0;11.4095,-2.3401,0;-.4337,1.2544,0;.8677,-.9978,0;9.6413,.0899,0;9.9133,-2.4984,0;.8679,2.0135,0;5.8228,-.9311,0;6.3229,-.0651,0;5.9662,-2.2881,0;6.634,-3.0325,0;5.9279,-2.9942,0;6.9111,2.096,0;6.2418,1.353,0;5.4988,2.0223,0;6.1681,2.7653,0;7.6541,1.4267,0;6.9848,.6837,0;2.5999,2.0124,0;4.6149,2.9087,0;

Duplicates CHEMBL5187444_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t1.sdf

Formula	C₂₂H₂₂N₆O₂S
MW	434.52
InChIKey	INDXMLIWSLABKZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.1756
PSA	133.82
MR	121.816
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.73338
PM7_Total_Energy_ev	-4880.56971
PM7_Electronic_Energy_ev	-42487.37605
PM7_Dipole_Debye	4.9892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	423.95
PM7_COSMO_Volue_cubic_ang	511.79
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	3.2761084082496033
OPENEYE_Name	3-[(~{E})-[5-(3-hydroxypropylsulfanyl)-3-methyl-1-phenyl-pyrazol-4-yl]methylazo]-1~{H}-quinoxalin-2-one
SMILES	c1ccc(cc1)n2c(c(c(n2)C)CN=Nc3c(=O)[nH]c4ccccc4n3)SCCCO
Canonical_SMILES	OCCCSc1c(C/N=N/c2nc3ccccc3[nH]c2=O)c(nn1c1ccccc1)C
InChI	1/C22H22N6O2S/c1-15-17(14-23-26-20-21(30)25-19-11-6-5-10-18(19)24-20)22(31-13-7-12-29)28(27-15)16-8-3-2-4-9-16/h2-6,8-11,29H,7,12-14H2,1H3,(H,25,30)/f/h25H
InChI_3D	1S/C22H22N6O2S/c1-15-17(14-23-26-20-21(30)25-19-11-6-5-10-18(19)24-20)22(31-13-7-12-29)28(27-15)16-8-3-2-4-9-16/h2-6,8-11,29H,7,12-14H2,1H3,(H,25,30)/b26-23+
AuxInfo	1/1/N:19,1,3,4,2,5,20,7,8,6,9,21,22,18,14,12,10,11,13,16,17,15,25,24,27,28,23,26,30,29,31/E:(3,4)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;s10;d10;;s16;s10;s14;;s20;s20;d14;s11d16;s18;s12s15s23;s13s17;s16w25;d17;s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s30;/rC:11.5191,-1.0212,0;;10.9337,-.2105,0;11.115,-1.936,0;0,1.0057,0;.8679,-.4978,0;9.934,-.3155,0;10.1153,-2.041,0;.8679,1.5135,0;6.9388,-.9982,0;1.7371,0,0;9.5197,-1.2313,0;1.7358,1.0057,0;7.0445,-1.9925,0;7.8543,-.5922,0;3.4748,.0022,0;3.4735,1.0079,0;6.0728,-.4981,0;6.3001,-2.6603,0;6.5764,1.7245,0;5.8334,2.3938,0;7.3194,1.0552,0;8.022,-2.2053,0;2.6038,-.4989,0;5.2069,.002,0;8.5252,-1.3358,0;2.6012,1.5124,0;4.3408,-.4979,0;4.3394,1.5081,0;5.0904,3.0631,0;8.0624,.3859,0;12.0164,-.969,0;-.4327,-.2506,0;11.1377,.246,0;11.4095,-2.3401,0;-.4337,1.2544,0;.8677,-.9978,0;9.6413,.0899,0;9.9133,-2.4984,0;.8679,2.0135,0;5.8228,-.9311,0;6.3229,-.0651,0;5.9662,-2.2881,0;6.634,-3.0325,0;5.9279,-2.9942,0;6.9111,2.096,0;6.2418,1.353,0;5.4988,2.0223,0;6.1681,2.7653,0;7.6541,1.4267,0;6.9848,.6837,0;2.5999,2.0124,0;4.6149,2.9087,0;
Duplicates	CHEMBL5187444_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187444_t1.sdf