CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191440_p0 (2533766)

Formula C₂₁H₁₉N₃O₂S

MW 377.46

InChIKey JZFCPNFTMYFQOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 2.4571

PSA 79.56

MR 118.477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.40846

PM7_Total_Energy_ev -4159.79526

PM7_Electronic_Energy_ev -34103.81179

PM7_Dipole_Debye 7.35208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 373.73

PM7_COSMO_Volue_cubic_ang 434.59

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -4.8365

PM7_Electronigativity_ev 4.8365

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 2.9749118974945947

OPENEYE_Name 2-[(3~{S},3~{a}~{S})-7-methoxy-3-phenyl-3,3~{a},4,5-tetrahydrobenzo[g]indazol-2-yl]thiazol-4-one

SMILES c1ccc(cc1)C2C3C(=NN2C4=NC(=O)CS4)c5ccc(cc5CC3)OC

Canonical_SMILES COc1ccc2c(c1)CC[C@@H]1C2=NN([C@@H]1c1ccccc1)C1=NC(=O)CS1

InChI 1/C21H19N3O2S/c1-26-15-8-10-16-14(11-15)7-9-17-19(16)23-24(21-22-18(25)12-27-21)20(17)13-5-3-2-4-6-13/h2-6,8,10-11,17,20H,7,9,12H2,1H3

InChI_3D 1S/C21H19N3O2S/c1-26-15-8-10-16-14(11-15)7-9-17-19(16)23-24(21-22-18(25)12-27-21)20(17)13-5-3-2-4-6-13/h2-6,8,10-11,17,20H,7,9,12H2,1H3/t17-,20-/m1/s1

AuxInfo 1/0/N:21,1,2,3,5,6,16,7,18,4,8,17,10,11,12,9,20,14,13,19,15,23,22,24,25,26,27/E:(3,4)(5,6)/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;;;s11;s14;s16;s10;s13s18s19;;d13;s14d15;s15s19s22;d14;s12s21;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;/rC:6.4242,-1.372,0;5.4296,-1.4761,0;6.8367,-.461,0;.8679,1.5134,0;4.8415,-.661,0;6.2485,.3542,0;0,1.0056,0;.8679,-.4978,0;1.7358,1.0056,0;5.2479,.2583,0;1.7371,0,0;;2.6012,1.5124,0;5.5288,4.5453,0;4.3198,3.4643,0;2.6038,-.4989,0;4.6637,5.047,0;3.4748,.0022,0;4.224,1.6775,0;3.4726,1.0054,0;-.8639,-1.5012,0;2.814,2.4976,0;5.3162,3.5668,0;3.817,2.5999,0;6.4436,4.9491,0;-.8653,-.5012,0;3.9151,4.3836,0;6.7168,-1.7775,0;5.2254,-1.9325,0;7.3342,-.4111,0;.8679,2.0134,0;4.3442,-.7131,0;6.4547,.8097,0;-.4337,1.2543,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;4.9592,5.4503,0;4.2941,5.3837,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;3.0394,.7557,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;

Duplicates CHEMBL5191440_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191440_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191440_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191440_p0.sdf

Formula	C₂₁H₁₉N₃O₂S
MW	377.46
InChIKey	JZFCPNFTMYFQOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	2.4571
PSA	79.56
MR	118.477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.40846
PM7_Total_Energy_ev	-4159.79526
PM7_Electronic_Energy_ev	-34103.81179
PM7_Dipole_Debye	7.35208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	373.73
PM7_COSMO_Volue_cubic_ang	434.59
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-4.8365
PM7_Electronigativity_ev	4.8365
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	2.9749118974945947
OPENEYE_Name	2-[(3~{S},3~{a}~{S})-7-methoxy-3-phenyl-3,3~{a},4,5-tetrahydrobenzo[g]indazol-2-yl]thiazol-4-one
SMILES	c1ccc(cc1)C2C3C(=NN2C4=NC(=O)CS4)c5ccc(cc5CC3)OC
Canonical_SMILES	COc1ccc2c(c1)CC[C@@H]1C2=NN([C@@H]1c1ccccc1)C1=NC(=O)CS1
InChI	1/C21H19N3O2S/c1-26-15-8-10-16-14(11-15)7-9-17-19(16)23-24(21-22-18(25)12-27-21)20(17)13-5-3-2-4-6-13/h2-6,8,10-11,17,20H,7,9,12H2,1H3
InChI_3D	1S/C21H19N3O2S/c1-26-15-8-10-16-14(11-15)7-9-17-19(16)23-24(21-22-18(25)12-27-21)20(17)13-5-3-2-4-6-13/h2-6,8,10-11,17,20H,7,9,12H2,1H3/t17-,20-/m1/s1
AuxInfo	1/0/N:21,1,2,3,5,6,16,7,18,4,8,17,10,11,12,9,20,14,13,19,15,23,22,24,25,26,27/E:(3,4)(5,6)/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;;;s11;s14;s16;s10;s13s18s19;;d13;s14d15;s15s19s22;d14;s12s21;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;/rC:6.4242,-1.372,0;5.4296,-1.4761,0;6.8367,-.461,0;.8679,1.5134,0;4.8415,-.661,0;6.2485,.3542,0;0,1.0056,0;.8679,-.4978,0;1.7358,1.0056,0;5.2479,.2583,0;1.7371,0,0;;2.6012,1.5124,0;5.5288,4.5453,0;4.3198,3.4643,0;2.6038,-.4989,0;4.6637,5.047,0;3.4748,.0022,0;4.224,1.6775,0;3.4726,1.0054,0;-.8639,-1.5012,0;2.814,2.4976,0;5.3162,3.5668,0;3.817,2.5999,0;6.4436,4.9491,0;-.8653,-.5012,0;3.9151,4.3836,0;6.7168,-1.7775,0;5.2254,-1.9325,0;7.3342,-.4111,0;.8679,2.0134,0;4.3442,-.7131,0;6.4547,.8097,0;-.4337,1.2543,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;4.9592,5.4503,0;4.2941,5.3837,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;3.0394,.7557,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;
Duplicates	CHEMBL5191440_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191440_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191440_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191440_p0.sdf