CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187277_p7 (2529174)

Formula C₁₈H₂₅N₄OS

MW 345.48

InChIKey CEELNGOGFBEYCH-UGEQGACKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.7183

PSA 93.84

MR 106.539

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.52303

PM7_Total_Energy_ev -3758.21622

PM7_Electronic_Energy_ev -31587.14917

PM7_Dipole_Debye 28.97315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.647

PM7_LUMO_Energy_ev -4.218

PM7_COSMO_Area_square_ang 350.83

PM7_COSMO_Volue_cubic_ang 422.9

PM7_Electron_Affinity_ev 4.218

PM7_Ionization_Energy_ev 10.647

PM7_Energy_Gap_ev 6.429

PM7_Global_Hardness_ev 3.2145

PM7_Global_Softness_ev 0.31109037175299425

PM7_Chemical_Potential_ev -7.4325

PM7_Electronigativity_ev 7.4325

PM7_Back_Donation_Energy_ev -0.803625

PM7_Electrophilicity_ev 8.59263590760616

OPENEYE_Name 3,7,7-trimethyl-1-(2-piperazin-4-ium-1-ylthiazol-4-yl)-5,6-dihydro-2~{H}-isoindol-4-one

SMILES c1c(nc(s1)N2CC[NH2+]CC2)c3c4c(c([nH]3)C)C(=O)CCC4(C)C

Canonical_SMILES O=C1CCC(c2c1c(C)[nH]c2c1csc(n1)N1CC[NH2+]CC1)(C)C

InChI 1/C18H24N4OS/c1-11-14-13(23)4-5-18(2,3)15(14)16(20-11)12-10-24-17(21-12)22-8-6-19-7-9-22/h10,19-20H,4-9H2,1-3H3/p+1/fC18H25N4OS/h19H/q+1

InChI_3D 1S/C18H24N4OS/c1-11-14-13(23)4-5-18(2,3)15(14)16(20-11)12-10-24-17(21-12)22-8-6-19-7-9-22/h10,19-20H,4-9H2,1-3H3/p+1

AuxInfo 1/1/N:16,17,18,9,10,11,12,13,14,1,6,4,8,2,3,5,7,15,21,20,19,22,23,24/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s8;s9;;;s11;s12;s3s10;s6;s15;s15;s4d7;s5s6;s11s12;s7s13s14;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s21;/rC:4.1853,3.2914,0;1.736,-.0013,0;1.736,1.0058,0;3.2346,2.9811,0;2.6938,1.3168,0;2.6938,-.3126,0;3.2351,4.603,0;.868,-.4979,0;;0,1.0058,0;3.2868,7.2512,0;1.6369,6.7152,0;3.5973,6.2953,0;1.9474,5.7593,0;.868,1.5137,0;3.0028,-1.2637,0;-.2595,2.8521,0;1.5123,2.2785,0;2.6471,3.7921,0;3.2858,.5022,0;2.305,7.4659,0;2.9261,5.554,0;.8674,-1.4979,0;4.1901,4.2916,0;4.5893,2.9968,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.7821,7.3198,0;3.3062,7.7508,0;1.3275,7.108,0;1.1958,6.4796,0;3.9044,5.9007,0;4.039,6.5296,0;1.4524,5.6892,0;1.9309,5.2595,0;3.4783,-1.1092,0;3.1573,-1.7392,0;2.5272,-1.4182,0;-.6419,2.53,0;.1229,3.1742,0;-.5816,3.2345,0;1.1299,2.6006,0;1.8947,1.9564,0;1.8344,2.6609,0;3.7858,.5022,0;2.4932,7.9291,0;1.8805,7.73,0;

Duplicates CHEMBL5187277_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p7.sdf

Formula	C₁₈H₂₅N₄OS
MW	345.48
InChIKey	CEELNGOGFBEYCH-UGEQGACKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.7183
PSA	93.84
MR	106.539
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.52303
PM7_Total_Energy_ev	-3758.21622
PM7_Electronic_Energy_ev	-31587.14917
PM7_Dipole_Debye	28.97315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.647
PM7_LUMO_Energy_ev	-4.218
PM7_COSMO_Area_square_ang	350.83
PM7_COSMO_Volue_cubic_ang	422.9
PM7_Electron_Affinity_ev	4.218
PM7_Ionization_Energy_ev	10.647
PM7_Energy_Gap_ev	6.429
PM7_Global_Hardness_ev	3.2145
PM7_Global_Softness_ev	0.31109037175299425
PM7_Chemical_Potential_ev	-7.4325
PM7_Electronigativity_ev	7.4325
PM7_Back_Donation_Energy_ev	-0.803625
PM7_Electrophilicity_ev	8.59263590760616
OPENEYE_Name	3,7,7-trimethyl-1-(2-piperazin-4-ium-1-ylthiazol-4-yl)-5,6-dihydro-2~{H}-isoindol-4-one
SMILES	c1c(nc(s1)N2CC[NH2+]CC2)c3c4c(c([nH]3)C)C(=O)CCC4(C)C
Canonical_SMILES	O=C1CCC(c2c1c(C)[nH]c2c1csc(n1)N1CC[NH2+]CC1)(C)C
InChI	1/C18H24N4OS/c1-11-14-13(23)4-5-18(2,3)15(14)16(20-11)12-10-24-17(21-12)22-8-6-19-7-9-22/h10,19-20H,4-9H2,1-3H3/p+1/fC18H25N4OS/h19H/q+1
InChI_3D	1S/C18H24N4OS/c1-11-14-13(23)4-5-18(2,3)15(14)16(20-11)12-10-24-17(21-12)22-8-6-19-7-9-22/h10,19-20H,4-9H2,1-3H3/p+1
AuxInfo	1/1/N:16,17,18,9,10,11,12,13,14,1,6,4,8,2,3,5,7,15,21,20,19,22,23,24/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;s8;s9;;;s11;s12;s3s10;s6;s15;s15;s4d7;s5s6;s11s12;s7s13s14;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s21;/rC:4.1853,3.2914,0;1.736,-.0013,0;1.736,1.0058,0;3.2346,2.9811,0;2.6938,1.3168,0;2.6938,-.3126,0;3.2351,4.603,0;.868,-.4979,0;;0,1.0058,0;3.2868,7.2512,0;1.6369,6.7152,0;3.5973,6.2953,0;1.9474,5.7593,0;.868,1.5137,0;3.0028,-1.2637,0;-.2595,2.8521,0;1.5123,2.2785,0;2.6471,3.7921,0;3.2858,.5022,0;2.305,7.4659,0;2.9261,5.554,0;.8674,-1.4979,0;4.1901,4.2916,0;4.5893,2.9968,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.7821,7.3198,0;3.3062,7.7508,0;1.3275,7.108,0;1.1958,6.4796,0;3.9044,5.9007,0;4.039,6.5296,0;1.4524,5.6892,0;1.9309,5.2595,0;3.4783,-1.1092,0;3.1573,-1.7392,0;2.5272,-1.4182,0;-.6419,2.53,0;.1229,3.1742,0;-.5816,3.2345,0;1.1299,2.6006,0;1.8947,1.9564,0;1.8344,2.6609,0;3.7858,.5022,0;2.4932,7.9291,0;1.8805,7.73,0;
Duplicates	CHEMBL5187277_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187277_p7.sdf