CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108988_s0 (9626)

Formula C₁₉H₂₆NO₅PS₂

MW 443.51

InChIKey SCLVAMUVMTZGEU-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.0794

PSA 155.32

MR 118.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.48799

PM7_Total_Energy_ev -4878.84007

PM7_Electronic_Energy_ev -38525.34249

PM7_Dipole_Debye 8.85151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 434.36

PM7_COSMO_Volue_cubic_ang 503.74

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 3.1032561966069063

OPENEYE_Name (8~{R})-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

SMILES c1ccc(cc1)CCCCP(=O)(CC(=O)N2CC3(CC2C(=O)O)SCCS3)O

Canonical_SMILES OC(=O)[C@H]1CC2(CN1C(=O)C[P@](=O)(CCCCc1ccccc1)O)SCCS2

InChI 1/C19H26NO5PS2/c21-17(20-14-19(27-10-11-28-19)12-16(20)18(22)23)13-26(24,25)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C19H26NO5PS2/c21-17(20-14-19(27-10-11-28-19)12-16(20)18(22)23)13-26(24,25)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,23)(H,24,25)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,17,18,4,5,15,19,11,12,9,16,10,6,13,8,7,14,20,22,21,24,23,25,26,27,28/E:(2,3)(6,7)(10,11)(22,23)(24,25)(27,28)/F:1,2,3,17,18,4,5,15,19,11,12,9,16,10,6,13,8,7,14,20,22,24,21,25,23,26,27,28/E:(2,3)(6,7)(10,11)(27,28)/rA:54cCCCCCCCCCCCCCCCCCCCNOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s7s9;s9s10;s6;s8;s15;s17;s18;s8s10s13;d7;d8;;s7;;s16s19d23s25;s11s14;s12s14;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;/rC:2.9981,-9.5494,0;2.1845,-8.968,0;3.9108,-9.1407,0;2.2845,-7.9678,0;4.0109,-8.1405,0;3.1983,-7.549,0;3.4332,2.7137,0;3.8951,-.5837,0;2.1254,1.3043,0;2.1336,-.3137,0;;.0051,1.0001,0;3.0781,1.0001,0;1.5416,.4923,0;3.2978,-6.5539,0;3.7956,-1.5788,0;3.3974,-5.5589,0;3.4969,-4.5639,0;3.5965,-3.5688,0;3.0832,0,0;4.3827,3.0275,0;4.8066,-.1724,0;4.6911,-2.6734,0;2.6867,3.379,0;2.701,-2.4742,0;3.696,-2.5738,0;.9496,-.3137,0;.9578,1.3043,0;2.9484,-10.0469,0;1.729,-9.1743,0;4.3164,-9.4332,0;1.8777,-7.6771,0;4.4673,-7.9362,0;1.6911,1.5521,0;2.3265,1.7621,0;2.3392,-.7695,0;1.7019,-.5659,0;-.1064,-.4886,0;-.497,.0548,0;-.4924,.9504,0;-.0964,1.4897,0;3.5756,.9504,0;2.8003,-6.5041,0;3.7953,-6.6037,0;4.2931,-1.6285,0;3.2981,-1.529,0;2.8999,-5.5091,0;3.8949,-5.6087,0;2.9994,-4.5141,0;3.9944,-4.6136,0;3.099,-3.5191,0;4.094,-3.6186,0;2.7881,3.8686,0;2.4091,-2.8802,0;

Duplicates CHEMBL108988_s0;CHEMBL277270_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108988_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108988_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108988_s0.sdf

Formula	C₁₉H₂₆NO₅PS₂
MW	443.51
InChIKey	SCLVAMUVMTZGEU-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.0794
PSA	155.32
MR	118.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.48799
PM7_Total_Energy_ev	-4878.84007
PM7_Electronic_Energy_ev	-38525.34249
PM7_Dipole_Debye	8.85151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	434.36
PM7_COSMO_Volue_cubic_ang	503.74
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	3.1032561966069063
OPENEYE_Name	(8~{R})-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILES	c1ccc(cc1)CCCCP(=O)(CC(=O)N2CC3(CC2C(=O)O)SCCS3)O
Canonical_SMILES	OC(=O)[C@H]1CC2(CN1C(=O)C[P@](=O)(CCCCc1ccccc1)O)SCCS2
InChI	1/C19H26NO5PS2/c21-17(20-14-19(27-10-11-28-19)12-16(20)18(22)23)13-26(24,25)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C19H26NO5PS2/c21-17(20-14-19(27-10-11-28-19)12-16(20)18(22)23)13-26(24,25)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,23)(H,24,25)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,17,18,4,5,15,19,11,12,9,16,10,6,13,8,7,14,20,22,21,24,23,25,26,27,28/E:(2,3)(6,7)(10,11)(22,23)(24,25)(27,28)/F:1,2,3,17,18,4,5,15,19,11,12,9,16,10,6,13,8,7,14,20,22,24,21,25,23,26,27,28/E:(2,3)(6,7)(10,11)(27,28)/rA:54cCCCCCCCCCCCCCCCCCCCNOOOOOPSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s7s9;s9s10;s6;s8;s15;s17;s18;s8s10s13;d7;d8;;s7;;s16s19d23s25;s11s14;s12s14;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;/rC:2.9981,-9.5494,0;2.1845,-8.968,0;3.9108,-9.1407,0;2.2845,-7.9678,0;4.0109,-8.1405,0;3.1983,-7.549,0;3.4332,2.7137,0;3.8951,-.5837,0;2.1254,1.3043,0;2.1336,-.3137,0;;.0051,1.0001,0;3.0781,1.0001,0;1.5416,.4923,0;3.2978,-6.5539,0;3.7956,-1.5788,0;3.3974,-5.5589,0;3.4969,-4.5639,0;3.5965,-3.5688,0;3.0832,0,0;4.3827,3.0275,0;4.8066,-.1724,0;4.6911,-2.6734,0;2.6867,3.379,0;2.701,-2.4742,0;3.696,-2.5738,0;.9496,-.3137,0;.9578,1.3043,0;2.9484,-10.0469,0;1.729,-9.1743,0;4.3164,-9.4332,0;1.8777,-7.6771,0;4.4673,-7.9362,0;1.6911,1.5521,0;2.3265,1.7621,0;2.3392,-.7695,0;1.7019,-.5659,0;-.1064,-.4886,0;-.497,.0548,0;-.4924,.9504,0;-.0964,1.4897,0;3.5756,.9504,0;2.8003,-6.5041,0;3.7953,-6.6037,0;4.2931,-1.6285,0;3.2981,-1.529,0;2.8999,-5.5091,0;3.8949,-5.6087,0;2.9994,-4.5141,0;3.9944,-4.6136,0;3.099,-3.5191,0;4.094,-3.6186,0;2.7881,3.8686,0;2.4091,-2.8802,0;
Duplicates	CHEMBL108988_s0;CHEMBL277270_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108988_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108988_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108988_s0.sdf