CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184083_s0 (98824)

Formula C₂₀H₂₆ClN₃O₂S

MW 407.96

InChIKey HVJBWTVMRIOTEL-WKAABZQDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

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 5.55

logP 6.0791

PSA 100.41

MR 113.66

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.16657

PM7_Total_Energy_ev -4401.18305

PM7_Electronic_Energy_ev -38080.77152

PM7_Dipole_Debye 5.97153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 403.84

PM7_COSMO_Volue_cubic_ang 494.7

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 3.1301313802083333

OPENEYE_Name (2~{S})-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoic acid

SMILES c1cc(c(c(c1)Nc2cc(nc(n2)SC(C(=O)O)CCCCCC)Cl)C)C

Canonical_SMILES CCCCCC[C@@H](C(=O)O)Sc1nc(Cl)cc(n1)Nc1cccc(c1C)C

InChI 1/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)/f/h22,25H

InChI_3D 1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)/t16-/m0/s1

AuxInfo 1/1/N:14,12,13,15,16,17,18,1,2,3,19,4,5,6,7,20,9,8,11,10,27,23,22,21,24,25,26/E:(25,26)/F:14,12,13,15,16,17,18,1,2,3,19,4,5,6,7,20,9,8,11,10,27,23,22,21,25,24,26/rA:53cCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4;s4;;;s5;s6;;s14;s15;s16;s17;s18;s11s19;s8d10;d9s10;s7s8;d11;s11;s10s20;s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s25;/rC:-.0072,4.018,0;-.8762,4.513,0;-.0043,3.0128,0;;-1.7422,4.013,0;-1.7393,3.0078,0;-.8704,2.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3314,.4976,0;-2.609,4.5117,0;-2.6054,2.5078,0;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;.4247,4.2699,0;-.8776,5.013,0;.4301,2.7653,0;-.4327,-.2506,0;-2.8583,4.0784,0;-3.0423,4.7611,0;-2.3596,4.9451,0;-2.8553,2.9409,0;-2.3554,2.0748,0;-3.0384,2.2579,0;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 ChEBI184083_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184083_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184083_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184083_s0.sdf

Formula	C₂₀H₂₆ClN₃O₂S
MW	407.96
InChIKey	HVJBWTVMRIOTEL-WKAABZQDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
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	5.55
logP	6.0791
PSA	100.41
MR	113.66
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.16657
PM7_Total_Energy_ev	-4401.18305
PM7_Electronic_Energy_ev	-38080.77152
PM7_Dipole_Debye	5.97153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	403.84
PM7_COSMO_Volue_cubic_ang	494.7
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	3.1301313802083333
OPENEYE_Name	(2~{S})-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
SMILES	c1cc(c(c(c1)Nc2cc(nc(n2)SC(C(=O)O)CCCCCC)Cl)C)C
Canonical_SMILES	CCCCCC[C@@H](C(=O)O)Sc1nc(Cl)cc(n1)Nc1cccc(c1C)C
InChI	1/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)/f/h22,25H
InChI_3D	1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)/t16-/m0/s1
AuxInfo	1/1/N:14,12,13,15,16,17,18,1,2,3,19,4,5,6,7,20,9,8,11,10,27,23,22,21,24,25,26/E:(25,26)/F:14,12,13,15,16,17,18,1,2,3,19,4,5,6,7,20,9,8,11,10,27,23,22,21,25,24,26/rA:53cCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4;s4;;;s5;s6;;s14;s15;s16;s17;s18;s11s19;s8d10;d9s10;s7s8;d11;s11;s10s20;s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s25;/rC:-.0072,4.018,0;-.8762,4.513,0;-.0043,3.0128,0;;-1.7422,4.013,0;-1.7393,3.0078,0;-.8704,2.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3314,.4976,0;-2.609,4.5117,0;-2.6054,2.5078,0;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;.4247,4.2699,0;-.8776,5.013,0;.4301,2.7653,0;-.4327,-.2506,0;-2.8583,4.0784,0;-3.0423,4.7611,0;-2.3596,4.9451,0;-2.8553,2.9409,0;-2.3554,2.0748,0;-3.0384,2.2579,0;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	ChEBI184083_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184083_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184083_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184083_s0.sdf