CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188452_p0_t0 (2530433)

Formula C₂₄H₁₈ClN₃O₄S

MW 479.94

InChIKey QDAOWINLWKKHQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.7703

PSA 124.2

MR 136.016

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.03659

PM7_Total_Energy_ev -5373.0967

PM7_Electronic_Energy_ev -43961.80695

PM7_Dipole_Debye 9.1016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 448.74

PM7_COSMO_Volue_cubic_ang 521.31

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 3.5193106490872212

OPENEYE_Name (2~{E},5~{Z})-5-[(6-chloro-1~{H}-indol-3-yl)methylene]-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one

SMILES c1cc(cc2c1c(c[nH]2)C=C3C(=O)N(C(=Nc4ccc5c(c4)oc(=O)cc5C)S3)CCO)Cl

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2c[nH]c3c2ccc(c3)Cl)/C1=O

InChI 1/C24H18ClN3O4S/c1-13-8-22(30)32-20-11-16(3-5-17(13)20)27-24-28(6-7-29)23(31)21(33-24)9-14-12-26-19-10-15(25)2-4-18(14)19/h2-5,8-12,26,29H,6-7H2,1H3

InChI_3D 1S/C24H18ClN3O4S/c1-13-8-22(30)32-20-11-16(3-5-17(13)20)27-24-28(6-7-29)23(31)21(33-24)9-14-12-26-19-10-15(25)2-4-18(14)19/h2-5,8-12,26,29H,6-7H2,1H3/b21-9-,27-24+

AuxInfo 1/0/N:22,4,3,1,2,23,24,15,21,6,5,7,16,10,14,11,9,8,12,13,17,19,18,20,33,26,25,27,31,29,28,30,32/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;s2;d7s8;s3d5;s6d8;s5d9;s4d6;;s9d15;;s17;s15;;s10w17;s16;;s23;s11w20;s7s12;s18s20s23;d18;d19;s13s19;s24;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s15;s21;s22;s22;s22;s23;s23;s24;s24;s26;s31;/rC:.868,-.4978,0;5.9041,1.6816,0;5.7979,.6867,0;;7.533,.5012,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.8156,2.0931,0;2.6938,-.3125,0;6.6123,.0965,0;1.736,1.0058,0;7.6317,1.5034,0;0,1.0058,0;7.8347,3.5035,0;6.9176,3.0894,0;3.9809,-1.4715,0;4.3848,-2.3864,0;8.6509,2.9137,0;5.5917,-1.3029,0;3.0028,-1.2636,0;6.1062,3.6739,0;6.0487,-3.0263,0;6.7167,-3.7705,0;6.506,-.8978,0;2.6938,1.3169,0;5.3808,-2.2821,0;3.8833,-3.2515,0;9.563,3.3237,0;8.55,1.9096,0;7.3847,-4.5147,0;4.7222,-.8,0;-.8675,1.5032,0;.8677,-.9978,0;5.4991,1.9748,0;5.3411,.4834,0;-.4327,-.2506,0;7.9378,.2077,0;.868,2.0138,0;3.7858,.5023,0;7.885,4.001,0;2.6682,-1.6351,0;6.3985,4.0796,0;5.814,3.2682,0;5.7006,3.9662,0;5.6766,-3.3603,0;6.4208,-2.6923,0;7.0888,-3.4365,0;6.3446,-4.1045,0;2.8483,1.7924,0;7.8739,-4.4115,0;

Duplicates CHEMBL5188452_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188452_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188452_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188452_p0_t0.sdf

Formula	C₂₄H₁₈ClN₃O₄S
MW	479.94
InChIKey	QDAOWINLWKKHQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.7703
PSA	124.2
MR	136.016
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.03659
PM7_Total_Energy_ev	-5373.0967
PM7_Electronic_Energy_ev	-43961.80695
PM7_Dipole_Debye	9.1016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	448.74
PM7_COSMO_Volue_cubic_ang	521.31
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	3.5193106490872212
OPENEYE_Name	(2~{E},5~{Z})-5-[(6-chloro-1~{H}-indol-3-yl)methylene]-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one
SMILES	c1cc(cc2c1c(c[nH]2)C=C3C(=O)N(C(=Nc4ccc5c(c4)oc(=O)cc5C)S3)CCO)Cl
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2c[nH]c3c2ccc(c3)Cl)/C1=O
InChI	1/C24H18ClN3O4S/c1-13-8-22(30)32-20-11-16(3-5-17(13)20)27-24-28(6-7-29)23(31)21(33-24)9-14-12-26-19-10-15(25)2-4-18(14)19/h2-5,8-12,26,29H,6-7H2,1H3
InChI_3D	1S/C24H18ClN3O4S/c1-13-8-22(30)32-20-11-16(3-5-17(13)20)27-24-28(6-7-29)23(31)21(33-24)9-14-12-26-19-10-15(25)2-4-18(14)19/h2-5,8-12,26,29H,6-7H2,1H3/b21-9-,27-24+
AuxInfo	1/0/N:22,4,3,1,2,23,24,15,21,6,5,7,16,10,14,11,9,8,12,13,17,19,18,20,33,26,25,27,31,29,28,30,32/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;s2;d7s8;s3d5;s6d8;s5d9;s4d6;;s9d15;;s17;s15;;s10w17;s16;;s23;s11w20;s7s12;s18s20s23;d18;d19;s13s19;s24;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s15;s21;s22;s22;s22;s23;s23;s24;s24;s26;s31;/rC:.868,-.4978,0;5.9041,1.6816,0;5.7979,.6867,0;;7.533,.5012,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.8156,2.0931,0;2.6938,-.3125,0;6.6123,.0965,0;1.736,1.0058,0;7.6317,1.5034,0;0,1.0058,0;7.8347,3.5035,0;6.9176,3.0894,0;3.9809,-1.4715,0;4.3848,-2.3864,0;8.6509,2.9137,0;5.5917,-1.3029,0;3.0028,-1.2636,0;6.1062,3.6739,0;6.0487,-3.0263,0;6.7167,-3.7705,0;6.506,-.8978,0;2.6938,1.3169,0;5.3808,-2.2821,0;3.8833,-3.2515,0;9.563,3.3237,0;8.55,1.9096,0;7.3847,-4.5147,0;4.7222,-.8,0;-.8675,1.5032,0;.8677,-.9978,0;5.4991,1.9748,0;5.3411,.4834,0;-.4327,-.2506,0;7.9378,.2077,0;.868,2.0138,0;3.7858,.5023,0;7.885,4.001,0;2.6682,-1.6351,0;6.3985,4.0796,0;5.814,3.2682,0;5.7006,3.9662,0;5.6766,-3.3603,0;6.4208,-2.6923,0;7.0888,-3.4365,0;6.3446,-4.1045,0;2.8483,1.7924,0;7.8739,-4.4115,0;
Duplicates	CHEMBL5188452_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188452_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188452_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188452_p0_t0.sdf