CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186524_s0 (101047)

Formula C₂₅H₂₈ClN₃O₂S

MW 470.03

InChIKey FQMPYBCEABTPIK-IGBJZSFZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 13

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 7.36

logP 6.9978

PSA 100.41

MR 133.413

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.01139

PM7_Total_Energy_ev -5041.83764

PM7_Electronic_Energy_ev -48190.97502

PM7_Dipole_Debye 6.55694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 426.44

PM7_COSMO_Volue_cubic_ang 587.27

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 3.2835177010766308

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

SMILES c1ccc(cc1)c2ccc(cc2)CNc3cc(nc(n3)SC(C(=O)O)CCCCCC)Cl

Canonical_SMILES CCCCCC[C@@H](C(=O)O)Sc1nc(NCc2ccc(cc2)c2ccccc2)cc(n1)Cl

InChI 1/C25H28ClN3O2S/c1-2-3-4-8-11-21(24(30)31)32-25-28-22(26)16-23(29-25)27-17-18-12-14-20(15-13-18)19-9-6-5-7-10-19/h5-7,9-10,12-16,21H,2-4,8,11,17H2,1H3,(H,30,31)(H,27,28,29)/f/h27,30H

InChI_3D 1S/C25H28ClN3O2S/c1-2-3-4-8-11-21(24(30)31)32-25-28-22(26)16-23(29-25)27-17-18-12-14-20(15-13-18)19-9-6-5-7-10-19/h5-7,9-10,12-16,21H,2-4,8,11,17H2,1H3,(H,30,31)(H,27,28,29)/t21-/m0/s1

AuxInfo 1/1/N:18,20,21,22,1,2,3,23,4,5,24,8,9,6,7,10,19,13,11,12,25,15,14,17,16,32,28,27,26,29,30,31/E:(6,7)(9,10)(12,13)(14,15)(30,31)/F:18,20,21,22,1,2,3,23,4,5,24,8,9,6,7,10,19,13,11,12,25,15,14,17,16,32,28,27,26,30,29,31/E:(6,7)(9,10)(12,13)(14,15)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7s11;s8d9;d10;s10;;;;s13;s18;s20;s21;s22;s23;s17s24;s14d16;d15s16;s14s19;d17;s17;s16s25;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;s24;s25;s28;s30;/rC:-6.9375,-2.0254,0;-6.9433,-1.0253,0;-6.0714,-2.5254,0;-6.0742,-.5202,0;-5.2024,-2.0203,0;-4.3406,.4874,0;-3.4687,-1.0127,0;-3.4715,.9925,0;-2.5996,-.5075,0;;-5.1993,-1.0151,0;-4.3348,-.5126,0;-2.5966,.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3314,.4976,0;6.4818,6.1876,0;-1.732,1.0001,0;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;-7.3698,-2.2766,0;-7.3774,-.7772,0;-6.0707,-3.0254,0;-6.0771,-.0202,0;-4.7694,-2.2703,0;-4.7747,.7355,0;-3.468,-1.5127,0;-3.4744,1.4925,0;-2.1667,-.7576,0;-.4327,-.2506,0;6.9141,5.9363,0;6.0496,6.4388,0;6.7331,6.6198,0;-1.9833,1.4324,0;-1.4808,.5678,0;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;-.8689,2.0026,0;5.6312,.7438,0;

Duplicates ChEBI186524_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186524_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186524_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186524_s0.sdf

Formula	C₂₅H₂₈ClN₃O₂S
MW	470.03
InChIKey	FQMPYBCEABTPIK-IGBJZSFZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	13
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	7.36
logP	6.9978
PSA	100.41
MR	133.413
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.01139
PM7_Total_Energy_ev	-5041.83764
PM7_Electronic_Energy_ev	-48190.97502
PM7_Dipole_Debye	6.55694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	426.44
PM7_COSMO_Volue_cubic_ang	587.27
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	3.2835177010766308
OPENEYE_Name	(2~{S})-2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CNc3cc(nc(n3)SC(C(=O)O)CCCCCC)Cl
Canonical_SMILES	CCCCCC[C@@H](C(=O)O)Sc1nc(NCc2ccc(cc2)c2ccccc2)cc(n1)Cl
InChI	1/C25H28ClN3O2S/c1-2-3-4-8-11-21(24(30)31)32-25-28-22(26)16-23(29-25)27-17-18-12-14-20(15-13-18)19-9-6-5-7-10-19/h5-7,9-10,12-16,21H,2-4,8,11,17H2,1H3,(H,30,31)(H,27,28,29)/f/h27,30H
InChI_3D	1S/C25H28ClN3O2S/c1-2-3-4-8-11-21(24(30)31)32-25-28-22(26)16-23(29-25)27-17-18-12-14-20(15-13-18)19-9-6-5-7-10-19/h5-7,9-10,12-16,21H,2-4,8,11,17H2,1H3,(H,30,31)(H,27,28,29)/t21-/m0/s1
AuxInfo	1/1/N:18,20,21,22,1,2,3,23,4,5,24,8,9,6,7,10,19,13,11,12,25,15,14,17,16,32,28,27,26,29,30,31/E:(6,7)(9,10)(12,13)(14,15)(30,31)/F:18,20,21,22,1,2,3,23,4,5,24,8,9,6,7,10,19,13,11,12,25,15,14,17,16,32,28,27,26,30,29,31/E:(6,7)(9,10)(12,13)(14,15)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7s11;s8d9;d10;s10;;;;s13;s18;s20;s21;s22;s23;s17s24;s14d16;d15s16;s14s19;d17;s17;s16s25;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;s24;s25;s28;s30;/rC:-6.9375,-2.0254,0;-6.9433,-1.0253,0;-6.0714,-2.5254,0;-6.0742,-.5202,0;-5.2024,-2.0203,0;-4.3406,.4874,0;-3.4687,-1.0127,0;-3.4715,.9925,0;-2.5996,-.5075,0;;-5.1993,-1.0151,0;-4.3348,-.5126,0;-2.5966,.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3314,.4976,0;6.4818,6.1876,0;-1.732,1.0001,0;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;-7.3698,-2.2766,0;-7.3774,-.7772,0;-6.0707,-3.0254,0;-6.0771,-.0202,0;-4.7694,-2.2703,0;-4.7747,.7355,0;-3.468,-1.5127,0;-3.4744,1.4925,0;-2.1667,-.7576,0;-.4327,-.2506,0;6.9141,5.9363,0;6.0496,6.4388,0;6.7331,6.6198,0;-1.9833,1.4324,0;-1.4808,.5678,0;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;-.8689,2.0026,0;5.6312,.7438,0;
Duplicates	ChEBI186524_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186524_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186524_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186524_s0.sdf