CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103676_p0_t0 (3783)

Formula C₂₀H₂₁ClN₄S

MW 384.93

InChIKey KRYNJPWYYDQKNN-ZVNAXFNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.25

logP 5.9256

PSA 81.01

MR 113.809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.09607

PM7_Total_Energy_ev -3926.93811

PM7_Electronic_Energy_ev -32222.3753

PM7_Dipole_Debye 3.40837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.582

PM7_COSMO_Area_square_ang 395.14

PM7_COSMO_Volue_cubic_ang 459.65

PM7_Electron_Affinity_ev 1.582

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -5.229

PM7_Electronigativity_ev 5.229

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 3.748620921305182

OPENEYE_Name 3-(5-~{tert}-butyl-2-phenyl-pyrazol-3-yl)-1-(4-chlorophenyl)isothiourea

SMILES c1ccc(cc1)n2c(cc(n2)C(C)(C)C)N=C(Nc3ccc(cc3)Cl)S

Canonical_SMILES Clc1ccc(cc1)N/C(=N/c1cc(nn1c1ccccc1)C(C)(C)C)/S

InChI 1/C20H21ClN4S/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)/f/h22,26H

InChI_3D 1S/C20H21ClN4S/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,8,9,6,7,10,13,12,11,14,15,16,20,26,24,22,21,23,25/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;s10;d10;;;;;s14s17s18s19;d14;s15w16;s11s15s21;s12s16;s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;s25;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;3.1671,-1.5149,0;3.3464,-3.2406,0;4.1669,-1.411,0;4.3462,-3.1368,0;;2.2648,1.2595,0;2.7619,-2.4292,0;4.7616,-2.2214,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;.5008,1.5426,0;1.5883,-.8097,0;1.3133,.9518,0;1.7673,-2.5325,0;.1858,-1.8261,0;5.7562,-2.1181,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;2.8731,-1.1105,0;3.1418,-3.6969,0;4.3695,-.9539,0;4.6384,-3.5425,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;1.5634,-2.989,0;-.1076,-1.4212,0;

Duplicates CHEMBL103676_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103676_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103676_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103676_p0_t0.sdf

Formula	C₂₀H₂₁ClN₄S
MW	384.93
InChIKey	KRYNJPWYYDQKNN-ZVNAXFNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.25
logP	5.9256
PSA	81.01
MR	113.809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.09607
PM7_Total_Energy_ev	-3926.93811
PM7_Electronic_Energy_ev	-32222.3753
PM7_Dipole_Debye	3.40837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.582
PM7_COSMO_Area_square_ang	395.14
PM7_COSMO_Volue_cubic_ang	459.65
PM7_Electron_Affinity_ev	1.582
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-5.229
PM7_Electronigativity_ev	5.229
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	3.748620921305182
OPENEYE_Name	3-(5-~{tert}-butyl-2-phenyl-pyrazol-3-yl)-1-(4-chlorophenyl)isothiourea
SMILES	c1ccc(cc1)n2c(cc(n2)C(C)(C)C)N=C(Nc3ccc(cc3)Cl)S
Canonical_SMILES	Clc1ccc(cc1)N/C(=N/c1cc(nn1c1ccccc1)C(C)(C)C)/S
InChI	1/C20H21ClN4S/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)/f/h22,26H
InChI_3D	1S/C20H21ClN4S/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,8,9,6,7,10,13,12,11,14,15,16,20,26,24,22,21,23,25/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;s10;d10;;;;;s14s17s18s19;d14;s15w16;s11s15s21;s12s16;s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;s25;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;3.1671,-1.5149,0;3.3464,-3.2406,0;4.1669,-1.411,0;4.3462,-3.1368,0;;2.2648,1.2595,0;2.7619,-2.4292,0;4.7616,-2.2214,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;.5008,1.5426,0;1.5883,-.8097,0;1.3133,.9518,0;1.7673,-2.5325,0;.1858,-1.8261,0;5.7562,-2.1181,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;2.8731,-1.1105,0;3.1418,-3.6969,0;4.3695,-.9539,0;4.6384,-3.5425,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;1.5634,-2.989,0;-.1076,-1.4212,0;
Duplicates	CHEMBL103676_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103676_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103676_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103676_p0_t0.sdf