CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192439_m2 (2534818)

Formula C₂₈H₂₁Cl₂NOPS

MW 521.42

InChIKey LNMMQQAVKSMAKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 10.25

logP 6.9897

PSA 64.92

MR 148.462

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.02678

PM7_Total_Energy_ev -5082.83066

PM7_Electronic_Energy_ev -46913.53586

PM7_Dipole_Debye 9.05719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.341

PM7_LUMO_Energy_ev -3.659

PM7_COSMO_Area_square_ang 466.82

PM7_COSMO_Volue_cubic_ang 587.04

PM7_Electron_Affinity_ev 3.659

PM7_Ionization_Energy_ev 11.341

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -7.5

PM7_Electronigativity_ev 7.5

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 7.322311897943244

OPENEYE_Name [2-(2,4-dichlorophenyl)-5-methylsulfanyl-oxazol-4-yl]-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4c(oc(n4)c5ccc(cc5Cl)Cl)SC

Canonical_SMILES CSc1oc(nc1P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1Cl)Cl

InChI 1/C28H21Cl2NOPS/c1-34-28-27(31-26(32-28)24-18-17-20(29)19-25(24)30)33(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,1H3/q+1

InChI_3D 1S/C28H22Cl2NOPS/c1-34-28-27(31-26(32-28)24-18-17-20(29)19-25(24)30)33(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19,33H,1H3

AuxInfo 1/0/N:28,1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17,10,18,23,20,21,22,19,24,27,25,26,33,34,29,30,31,32/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(21,22,23)/CRV:33+1/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOP+SClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;;s10;d11s12;d13s14;d15s16;s17d18;s18d19;;d25;s19;;s25d27;s26s27;s20s21s22s25;s26s28;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s28;/rC:-3.2448,-4.4537,0;-4.0698,.7999,0;2.0088,-3.6288,0;-3.653,-3.5408,0;-2.2507,-4.5624,0;-3.1569,1.2081,0;-4.1785,-.1942,0;1.0959,-4.0369,0;2.1175,-2.6347,0;3.0087,.5839,0;-3.0611,-2.7283,0;-1.6588,-3.75,0;-2.3444,.6162,0;-3.3661,-.7861,0;.2834,-3.445,0;1.3051,-2.0427,0;3.9602,.8916,0;3.431,2.544,0;2.2646,1.2597,0;-2.061,-2.8288,0;-2.4449,-.3839,0;.3839,-2.4449,0;4.1751,1.8682,0;2.472,2.2432,0;;-.3065,.9519,0;1.3131,.9519,0;-1.466,2.2386,0;1.0014,0,0;.5007,1.5426,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;5.1279,2.1718,0;1.7317,2.9155,0;-3.5393,-4.8578,0;-4.4739,1.0944,0;2.4129,-3.9232,0;-4.1503,-3.4886,0;-2.0486,-5.0198,0;-3.1047,1.7054,0;-4.6359,-.3963,0;1.0437,-4.5342,0;2.5749,-2.4326,0;2.9034,.0951,0;-3.2652,-2.2719,0;-1.1618,-3.8044,0;-1.888,.8203,0;-3.4205,-1.2831,0;-.173,-3.6491,0;1.3595,-1.5457,0;4.3303,.5554,0;3.5385,3.0323,0;-1.955,2.1345,0;-.9769,2.3428,0;-1.5701,2.7277,0;

Duplicates CHEMBL5192439_m2;CHEMBL5222248

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192439_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192439_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192439_m2.sdf

Formula	C₂₈H₂₁Cl₂NOPS
MW	521.42
InChIKey	LNMMQQAVKSMAKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	10.25
logP	6.9897
PSA	64.92
MR	148.462
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.02678
PM7_Total_Energy_ev	-5082.83066
PM7_Electronic_Energy_ev	-46913.53586
PM7_Dipole_Debye	9.05719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.341
PM7_LUMO_Energy_ev	-3.659
PM7_COSMO_Area_square_ang	466.82
PM7_COSMO_Volue_cubic_ang	587.04
PM7_Electron_Affinity_ev	3.659
PM7_Ionization_Energy_ev	11.341
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-7.5
PM7_Electronigativity_ev	7.5
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	7.322311897943244
OPENEYE_Name	[2-(2,4-dichlorophenyl)-5-methylsulfanyl-oxazol-4-yl]-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4c(oc(n4)c5ccc(cc5Cl)Cl)SC
Canonical_SMILES	CSc1oc(nc1P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1Cl)Cl
InChI	1/C28H21Cl2NOPS/c1-34-28-27(31-26(32-28)24-18-17-20(29)19-25(24)30)33(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,1H3/q+1
InChI_3D	1S/C28H22Cl2NOPS/c1-34-28-27(31-26(32-28)24-18-17-20(29)19-25(24)30)33(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19,33H,1H3
AuxInfo	1/0/N:28,1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17,10,18,23,20,21,22,19,24,27,25,26,33,34,29,30,31,32/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(21,22,23)/CRV:33+1/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOP+SClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d9;d10;;s10;d11s12;d13s14;d15s16;s17d18;s18d19;;d25;s19;;s25d27;s26s27;s20s21s22s25;s26s28;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s28;/rC:-3.2448,-4.4537,0;-4.0698,.7999,0;2.0088,-3.6288,0;-3.653,-3.5408,0;-2.2507,-4.5624,0;-3.1569,1.2081,0;-4.1785,-.1942,0;1.0959,-4.0369,0;2.1175,-2.6347,0;3.0087,.5839,0;-3.0611,-2.7283,0;-1.6588,-3.75,0;-2.3444,.6162,0;-3.3661,-.7861,0;.2834,-3.445,0;1.3051,-2.0427,0;3.9602,.8916,0;3.431,2.544,0;2.2646,1.2597,0;-2.061,-2.8288,0;-2.4449,-.3839,0;.3839,-2.4449,0;4.1751,1.8682,0;2.472,2.2432,0;;-.3065,.9519,0;1.3131,.9519,0;-1.466,2.2386,0;1.0014,0,0;.5007,1.5426,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;5.1279,2.1718,0;1.7317,2.9155,0;-3.5393,-4.8578,0;-4.4739,1.0944,0;2.4129,-3.9232,0;-4.1503,-3.4886,0;-2.0486,-5.0198,0;-3.1047,1.7054,0;-4.6359,-.3963,0;1.0437,-4.5342,0;2.5749,-2.4326,0;2.9034,.0951,0;-3.2652,-2.2719,0;-1.1618,-3.8044,0;-1.888,.8203,0;-3.4205,-1.2831,0;-.173,-3.6491,0;1.3595,-1.5457,0;4.3303,.5554,0;3.5385,3.0323,0;-1.955,2.1345,0;-.9769,2.3428,0;-1.5701,2.7277,0;
Duplicates	CHEMBL5192439_m2;CHEMBL5222248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192439_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192439_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192439_m2.sdf