CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199593_s0_p0 (2542578)

Formula C₂₁H₁₉N₃OS

MW 361.46

InChIKey IVXWYZCCOARMJK-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

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 5.95

logP 2.837

PSA 70.33

MR 116.792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.66892

PM7_Total_Energy_ev -3864.85485

PM7_Electronic_Energy_ev -32056.51995

PM7_Dipole_Debye 6.14373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 360.78

PM7_COSMO_Volue_cubic_ang 422.48

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.1091535574618394

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

SMILES c1ccc(cc1)C2C3C(=NN2C4=NC(=O)C(S4)C)c5ccccc5CC3

Canonical_SMILES O=C1N=C(S[C@H]1C)N1N=C2[C@H]([C@H]1c1ccccc1)CCc1c2cccc1

InChI 1/C21H19N3OS/c1-13-20(25)22-21(26-13)24-19(15-8-3-2-4-9-15)17-12-11-14-7-5-6-10-16(14)18(17)23-24/h2-10,13,17,19H,11-12H2,1H3

InChI_3D 1S/C21H19N3OS/c1-13-20(25)22-21(26-13)24-19(15-8-3-2-4-9-15)17-12-11-14-7-5-6-10-16(14)18(17)23-24/h2-10,13,17,19H,11-12H2,1H3/t13-,17+,19+/m0/s1

AuxInfo 1/0/N:21,1,3,4,5,2,9,7,8,6,16,17,20,12,11,10,19,13,18,14,15,23,22,24,25,26/E:(3,4)(8,9)/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s12;s16;s11;s13s17s18;s14;s20;d13;s14d15;s15s18s22;d14;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;/rC:6.4242,-1.372,0;0,1.0056,0;5.4296,-1.4761,0;6.8367,-.461,0;;.8679,1.5134,0;4.8415,-.661,0;6.2485,.3542,0;.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;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;6.7168,-1.7775,0;-.4337,1.2543,0;5.2254,-1.9325,0;7.3342,-.4111,0;-.4327,-.2506,0;.8679,2.0134,0;4.3442,-.7131,0;6.4547,.8097,0;.8677,-.9978,0;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 CHEMBL5199593_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199593_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199593_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199593_s0_p0.sdf

Formula	C₂₁H₁₉N₃OS
MW	361.46
InChIKey	IVXWYZCCOARMJK-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
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	5.95
logP	2.837
PSA	70.33
MR	116.792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.66892
PM7_Total_Energy_ev	-3864.85485
PM7_Electronic_Energy_ev	-32056.51995
PM7_Dipole_Debye	6.14373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	360.78
PM7_COSMO_Volue_cubic_ang	422.48
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.1091535574618394
OPENEYE_Name	(5~{S})-2-[(3~{S},3~{a}~{S})-3-phenyl-3,3~{a},4,5-tetrahydrobenzo[g]indazol-2-yl]-5-methyl-thiazol-4-one
SMILES	c1ccc(cc1)C2C3C(=NN2C4=NC(=O)C(S4)C)c5ccccc5CC3
Canonical_SMILES	O=C1N=C(S[C@H]1C)N1N=C2[C@H]([C@H]1c1ccccc1)CCc1c2cccc1
InChI	1/C21H19N3OS/c1-13-20(25)22-21(26-13)24-19(15-8-3-2-4-9-15)17-12-11-14-7-5-6-10-16(14)18(17)23-24/h2-10,13,17,19H,11-12H2,1H3
InChI_3D	1S/C21H19N3OS/c1-13-20(25)22-21(26-13)24-19(15-8-3-2-4-9-15)17-12-11-14-7-5-6-10-16(14)18(17)23-24/h2-10,13,17,19H,11-12H2,1H3/t13-,17+,19+/m0/s1
AuxInfo	1/0/N:21,1,3,4,5,2,9,7,8,6,16,17,20,12,11,10,19,13,18,14,15,23,22,24,25,26/E:(3,4)(8,9)/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s12;s16;s11;s13s17s18;s14;s20;d13;s14d15;s15s18s22;d14;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;/rC:6.4242,-1.372,0;0,1.0056,0;5.4296,-1.4761,0;6.8367,-.461,0;;.8679,1.5134,0;4.8415,-.661,0;6.2485,.3542,0;.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;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;6.7168,-1.7775,0;-.4337,1.2543,0;5.2254,-1.9325,0;7.3342,-.4111,0;-.4327,-.2506,0;.8679,2.0134,0;4.3442,-.7131,0;6.4547,.8097,0;.8677,-.9978,0;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	CHEMBL5199593_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199593_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199593_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199593_s0_p0.sdf