CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186459_s0 (100987)

Formula C₂₄H₂₆ClN₃O₂S

MW 456

InChIKey MLNIGXYHGQLWLD-DHDJHLBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.82

logP 7.1293

PSA 100.41

MR 129.164

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.39605

PM7_Total_Energy_ev -4891.9432

PM7_Electronic_Energy_ev -44278.32233

PM7_Dipole_Debye 5.35304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -1.248

PM7_COSMO_Area_square_ang 432.74

PM7_COSMO_Volue_cubic_ang 554.27

PM7_Electron_Affinity_ev 1.248

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.3466925515055466

OPENEYE_Name (2~{S})-2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid

SMILES c1ccc(cc1)c2ccc(cc2)Nc3cc(nc(n3)SC(C(=O)O)CCCCCC)Cl

Canonical_SMILES CCCCCC[C@@H](C(=O)O)Sc1nc(Nc2ccc(cc2)c2ccccc2)cc(n1)Cl

InChI 1/C24H26ClN3O2S/c1-2-3-4-8-11-20(23(29)30)31-24-27-21(25)16-22(28-24)26-19-14-12-18(13-15-19)17-9-6-5-7-10-17/h5-7,9-10,12-16,20H,2-4,8,11H2,1H3,(H,29,30)(H,26,27,28)/f/h26,29H

InChI_3D 1S/C24H26ClN3O2S/c1-2-3-4-8-11-20(23(29)30)31-24-27-21(25)16-22(28-24)26-19-14-12-18(13-15-19)17-9-6-5-7-10-17/h5-7,9-10,12-16,20H,2-4,8,11H2,1H3,(H,29,30)(H,26,27,28)/t20-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,22,4,5,23,6,7,8,9,10,11,12,13,24,15,14,17,16,31,27,26,25,28,29,30/E:(6,7)(9,10)(12,13)(14,15)(29,30)/F:18,19,20,21,1,2,3,22,4,5,23,6,7,8,9,10,11,12,13,24,15,14,17,16,31,27,26,25,29,28,30/E:(6,7)(9,10)(12,13)(14,15)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7s11;s8d9;d10;s10;;;;s18;s19;s20;s21;s22;s17s23;s14d16;d15s16;s13s14;d17;s17;s16s24;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s29;/rC:-.8849,7.5234,0;-.0159,7.0284,0;-1.7509,7.0234,0;-.013,6.0232,0;-1.748,6.0182,0;-.0072,4.018,0;-1.7422,4.013,0;-.0043,3.0128,0;-1.7393,3.0078,0;;-.8791,5.513,0;-.8762,4.513,0;-.8704,2.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3314,.4976,0;6.4818,6.1876,0;5.9793,5.323,0;5.4768,4.4584,0;4.9743,3.5938,0;4.4718,2.7292,0;3.9693,1.8647,0;3.4668,1.0001,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;4.3285,-.5024,0;5.1989,.9951,0;2.6023,1.5026,0;.8674,-1.4976,0;-.8863,8.0234,0;.416,7.2803,0;-2.1843,7.2727,0;.4214,5.7757,0;-2.181,5.7682,0;.4247,4.2699,0;-2.1756,4.2624,0;.4301,2.7653,0;-2.1723,2.7578,0;-.4327,-.2506,0;6.9141,5.9363,0;6.0496,6.4388,0;6.7331,6.6198,0;5.5471,5.5742,0;6.4116,5.0717,0;5.0446,4.7097,0;5.9091,4.2072,0;5.4066,3.3426,0;4.5421,3.8451,0;4.9041,2.478,0;4.0396,2.9805,0;4.4016,1.6134,0;3.5371,2.1159,0;3.2156,.5678,0;-1.2998,1.2513,0;5.6312,.7438,0;

Duplicates ChEBI186459_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186459_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186459_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186459_s0.sdf

Formula	C₂₄H₂₆ClN₃O₂S
MW	456
InChIKey	MLNIGXYHGQLWLD-DHDJHLBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.82
logP	7.1293
PSA	100.41
MR	129.164
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.39605
PM7_Total_Energy_ev	-4891.9432
PM7_Electronic_Energy_ev	-44278.32233
PM7_Dipole_Debye	5.35304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-1.248
PM7_COSMO_Area_square_ang	432.74
PM7_COSMO_Volue_cubic_ang	554.27
PM7_Electron_Affinity_ev	1.248
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.3466925515055466
OPENEYE_Name	(2~{S})-2-[4-chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)Nc3cc(nc(n3)SC(C(=O)O)CCCCCC)Cl
Canonical_SMILES	CCCCCC[C@@H](C(=O)O)Sc1nc(Nc2ccc(cc2)c2ccccc2)cc(n1)Cl
InChI	1/C24H26ClN3O2S/c1-2-3-4-8-11-20(23(29)30)31-24-27-21(25)16-22(28-24)26-19-14-12-18(13-15-19)17-9-6-5-7-10-17/h5-7,9-10,12-16,20H,2-4,8,11H2,1H3,(H,29,30)(H,26,27,28)/f/h26,29H
InChI_3D	1S/C24H26ClN3O2S/c1-2-3-4-8-11-20(23(29)30)31-24-27-21(25)16-22(28-24)26-19-14-12-18(13-15-19)17-9-6-5-7-10-17/h5-7,9-10,12-16,20H,2-4,8,11H2,1H3,(H,29,30)(H,26,27,28)/t20-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,22,4,5,23,6,7,8,9,10,11,12,13,24,15,14,17,16,31,27,26,25,28,29,30/E:(6,7)(9,10)(12,13)(14,15)(29,30)/F:18,19,20,21,1,2,3,22,4,5,23,6,7,8,9,10,11,12,13,24,15,14,17,16,31,27,26,25,29,28,30/E:(6,7)(9,10)(12,13)(14,15)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7s11;s8d9;d10;s10;;;;s18;s19;s20;s21;s22;s17s23;s14d16;d15s16;s13s14;d17;s17;s16s24;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s29;/rC:-.8849,7.5234,0;-.0159,7.0284,0;-1.7509,7.0234,0;-.013,6.0232,0;-1.748,6.0182,0;-.0072,4.018,0;-1.7422,4.013,0;-.0043,3.0128,0;-1.7393,3.0078,0;;-.8791,5.513,0;-.8762,4.513,0;-.8704,2.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3314,.4976,0;6.4818,6.1876,0;5.9793,5.323,0;5.4768,4.4584,0;4.9743,3.5938,0;4.4718,2.7292,0;3.9693,1.8647,0;3.4668,1.0001,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;4.3285,-.5024,0;5.1989,.9951,0;2.6023,1.5026,0;.8674,-1.4976,0;-.8863,8.0234,0;.416,7.2803,0;-2.1843,7.2727,0;.4214,5.7757,0;-2.181,5.7682,0;.4247,4.2699,0;-2.1756,4.2624,0;.4301,2.7653,0;-2.1723,2.7578,0;-.4327,-.2506,0;6.9141,5.9363,0;6.0496,6.4388,0;6.7331,6.6198,0;5.5471,5.5742,0;6.4116,5.0717,0;5.0446,4.7097,0;5.9091,4.2072,0;5.4066,3.3426,0;4.5421,3.8451,0;4.9041,2.478,0;4.0396,2.9805,0;4.4016,1.6134,0;3.5371,2.1159,0;3.2156,.5678,0;-1.2998,1.2513,0;5.6312,.7438,0;
Duplicates	ChEBI186459_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186459_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186459_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186459_s0.sdf