CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190441_s0_p0 (2532665)

Formula C₂₁H₁₈ClN₃OS

MW 395.91

InChIKey KXUINBNPPPIDJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 3.4904

PSA 70.33

MR 121.802

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.34298

PM7_Total_Energy_ev -4118.40237

PM7_Electronic_Energy_ev -34107.24956

PM7_Dipole_Debye 6.79125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 380.15

PM7_COSMO_Volue_cubic_ang 444.87

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.246674248143954

OPENEYE_Name (5~{S})-2-[(3~{S},3~{a}~{S})-3-(4-chlorophenyl)-3,3~{a},4,5-tetrahydrobenzo[g]indazol-2-yl]-5-methyl-thiazol-4-one

SMILES c1ccc2c(c1)C3=NN(C(C3CC2)c4ccc(cc4)Cl)C5=NC(=O)C(S5)C

Canonical_SMILES Clc1ccc(cc1)[C@H]1N(N=C2[C@H]1CCc1c2cccc1)C1=NC(=O)[C@@H](S1)C

InChI 1/C21H18ClN3OS/c1-12-20(26)23-21(27-12)25-19(14-6-9-15(22)10-7-14)17-11-8-13-4-2-3-5-16(13)18(17)24-25/h2-7,9-10,12,17,19H,8,11H2,1H3

InChI_3D 1S/C21H18ClN3OS/c1-12-20(26)23-21(27-12)25-19(14-6-9-15(22)10-7-14)17-11-8-13-4-2-3-5-16(13)18(17)24-25/h2-7,9-10,12,17,19H,8,11H2,1H3/t12-,17+,19+/m0/s1

AuxInfo 1/0/N:21,2,1,4,3,5,6,16,7,8,17,20,11,10,12,9,19,13,18,14,15,27,23,22,24,25,26/E:(6,7)(9,10)/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;s9;;;s11;s16;s10;s13s17s18;s14;s20;d13;s14d15;s15s18s22;d14;s15s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;6.2425,.3625,0;4.8355,-.6527,0;6.8307,-.4527,0;5.4237,-1.4679,0;1.7358,1.0056,0;5.2479,.2583,0;1.7371,0,0;6.4242,-1.372,0;2.6012,1.5124,0;5.5288,4.5453,0;4.3198,3.4643,0;2.6038,-.4989,0;3.4748,.0022,0;4.224,1.6775,0;3.4726,1.0054,0;4.6637,5.047,0;5.6978,6.4587,0;2.814,2.4976,0;5.3162,3.5668,0;3.817,2.5999,0;6.4436,4.9491,0;3.9151,4.3836,0;7.0093,-2.183,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;6.4467,.8189,0;4.338,-.7026,0;7.328,-.4006,0;5.2175,-1.9234,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;3.0394,.7557,0;4.2941,5.3837,0;6.1012,6.1633,0;5.2945,6.7542,0;5.9933,6.8621,0;

Duplicates CHEMBL5190441_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190441_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190441_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190441_s0_p0.sdf

Formula	C₂₁H₁₈ClN₃OS
MW	395.91
InChIKey	KXUINBNPPPIDJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	3.4904
PSA	70.33
MR	121.802
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.34298
PM7_Total_Energy_ev	-4118.40237
PM7_Electronic_Energy_ev	-34107.24956
PM7_Dipole_Debye	6.79125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	380.15
PM7_COSMO_Volue_cubic_ang	444.87
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.246674248143954
OPENEYE_Name	(5~{S})-2-[(3~{S},3~{a}~{S})-3-(4-chlorophenyl)-3,3~{a},4,5-tetrahydrobenzo[g]indazol-2-yl]-5-methyl-thiazol-4-one
SMILES	c1ccc2c(c1)C3=NN(C(C3CC2)c4ccc(cc4)Cl)C5=NC(=O)C(S5)C
Canonical_SMILES	Clc1ccc(cc1)[C@H]1N(N=C2[C@H]1CCc1c2cccc1)C1=NC(=O)[C@@H](S1)C
InChI	1/C21H18ClN3OS/c1-12-20(26)23-21(27-12)25-19(14-6-9-15(22)10-7-14)17-11-8-13-4-2-3-5-16(13)18(17)24-25/h2-7,9-10,12,17,19H,8,11H2,1H3
InChI_3D	1S/C21H18ClN3OS/c1-12-20(26)23-21(27-12)25-19(14-6-9-15(22)10-7-14)17-11-8-13-4-2-3-5-16(13)18(17)24-25/h2-7,9-10,12,17,19H,8,11H2,1H3/t12-,17+,19+/m0/s1
AuxInfo	1/0/N:21,2,1,4,3,5,6,16,7,8,17,20,11,10,12,9,19,13,18,14,15,27,23,22,24,25,26/E:(6,7)(9,10)/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;s9;;;s11;s16;s10;s13s17s18;s14;s20;d13;s14d15;s15s18s22;d14;s15s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;6.2425,.3625,0;4.8355,-.6527,0;6.8307,-.4527,0;5.4237,-1.4679,0;1.7358,1.0056,0;5.2479,.2583,0;1.7371,0,0;6.4242,-1.372,0;2.6012,1.5124,0;5.5288,4.5453,0;4.3198,3.4643,0;2.6038,-.4989,0;3.4748,.0022,0;4.224,1.6775,0;3.4726,1.0054,0;4.6637,5.047,0;5.6978,6.4587,0;2.814,2.4976,0;5.3162,3.5668,0;3.817,2.5999,0;6.4436,4.9491,0;3.9151,4.3836,0;7.0093,-2.183,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;6.4467,.8189,0;4.338,-.7026,0;7.328,-.4006,0;5.2175,-1.9234,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;3.0394,.7557,0;4.2941,5.3837,0;6.1012,6.1633,0;5.2945,6.7542,0;5.9933,6.8621,0;
Duplicates	CHEMBL5190441_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190441_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190441_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190441_s0_p0.sdf