CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186550 (2528402)

Formula C₃₈H₃₄N₂P₂S₂

MW 644.77

InChIKey DUNOPKPOTYUVTL-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 10.78

logP 9.8338

PSA 107.86

MR 200.911

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.93505

PM7_Total_Energy_ev -6203.3615

PM7_Electronic_Energy_ev -66091.94217

PM7_Dipole_Debye 10.73334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.803

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 607.92

PM7_COSMO_Volue_cubic_ang 802.13

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 7.803

PM7_Energy_Gap_ev 7.119

PM7_Global_Hardness_ev 3.5595

PM7_Global_Softness_ev 0.2809383340356792

PM7_Chemical_Potential_ev -4.2435

PM7_Electronigativity_ev 4.2435

PM7_Back_Donation_Energy_ev -0.889875

PM7_Electrophilicity_ev 2.5294693426042985

OPENEYE_Name ~{N}-diphenylphosphinothioyl-4-[2-[4-(diphenylphosphinothioylamino)phenyl]ethyl]aniline

SMILES c1ccc(cc1)P(=S)(c2ccccc2)Nc3ccc(cc3)CCc4ccc(cc4)NP(=S)(c5ccccc5)c6ccccc6

Canonical_SMILES S=P(c1ccccc1)(c1ccccc1)Nc1ccc(cc1)CCc1ccc(cc1)NP(=S)(c1ccccc1)c1ccccc1

InChI 1/C38H34N2P2S2/c43-41(35-13-5-1-6-14-35,36-15-7-2-8-16-36)39-33-27-23-31(24-28-33)21-22-32-25-29-34(30-26-32)40-42(44,37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-20,23-30H,21-22H2,(H,39,43)(H,40,44)/f/h39-40H

InChI_3D 1S/C38H34N2P2S2/c43-41(35-13-5-1-6-14-35,36-15-7-2-8-16-36)39-33-27-23-31(24-28-33)21-22-32-25-29-34(30-26-32)40-42(44,37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-20,23-30H,21-22H2,(H,39,43)(H,40,44)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,22,23,24,25,26,27,28,37,38,13,14,15,16,17,18,19,20,29,30,31,32,33,34,35,36,39,40,41,42,43,44/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34)(35,36,37,38)(39,40)(41,42)(43,44)/gE:(1,2)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNPPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;;;;;d13;s14;d15;s16;s5;d6;s7;d8;s9;d10;s11;d12;s13d14;s15d16;s17d18;s19d20;d21s22;d23s24;d25s26;d27s28;s29;s30s37;s31;s32;s33s34s39;s35s36s40;d41;d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s37;s37;s38;s38;s39;s40;/rC:;-3.7604,3.7604,0;9.1113,14.7812,0;12.8717,11.0208,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;9.9788,14.2837,0;8.2438,14.2837,0;12.3742,10.1533,0;12.3742,11.8883,0;3.2595,5.6406,0;2.392,7.1431,0;5.8518,9.1406,0;6.7193,7.6381,0;2.389,5.138,0;1.5215,6.6405,0;6.7223,9.6432,0;7.5898,8.1407,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;9.9788,13.2785,0;8.2438,13.2785,0;11.369,10.1533,0;11.369,11.8883,0;3.2566,6.6406,0;5.8547,8.1406,0;1.5155,5.6354,0;7.5957,9.1458,0;0,2.0104,0;-1.75,3.7604,0;9.1113,12.7708,0;10.8613,11.0208,0;4.1226,7.1406,0;4.9887,7.6406,0;0,4.7604,0;9.1113,10.0208,0;0,3.7604,0;9.1113,11.0208,0;1,3.7604,0;8.1113,11.0208,0;0,-.5,0;-4.2604,3.7604,0;9.1113,15.2812,0;13.3717,11.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;10.4114,14.5343,0;7.8111,14.5343,0;12.6248,9.7206,0;12.6248,12.3209,0;3.6929,5.3912,0;2.3927,7.6431,0;5.4184,9.39,0;6.7186,7.1381,0;2.3905,4.638,0;1.0892,6.8918,0;6.7208,10.1432,0;8.0221,7.8894,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;10.4125,13.0298,0;7.81,13.0298,0;11.1203,9.7196,0;11.1203,12.322,0;3.8726,7.5736,0;4.3726,6.7076,0;5.2387,7.2076,0;4.7387,8.0736,0;-.433,5.0104,0;9.5443,9.7708,0;

Duplicates CHEMBL5186550

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186550.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186550.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186550.sdf

Formula	C₃₈H₃₄N₂P₂S₂
MW	644.77
InChIKey	DUNOPKPOTYUVTL-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	10.78
logP	9.8338
PSA	107.86
MR	200.911
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.93505
PM7_Total_Energy_ev	-6203.3615
PM7_Electronic_Energy_ev	-66091.94217
PM7_Dipole_Debye	10.73334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.803
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	607.92
PM7_COSMO_Volue_cubic_ang	802.13
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	7.803
PM7_Energy_Gap_ev	7.119
PM7_Global_Hardness_ev	3.5595
PM7_Global_Softness_ev	0.2809383340356792
PM7_Chemical_Potential_ev	-4.2435
PM7_Electronigativity_ev	4.2435
PM7_Back_Donation_Energy_ev	-0.889875
PM7_Electrophilicity_ev	2.5294693426042985
OPENEYE_Name	~{N}-diphenylphosphinothioyl-4-[2-[4-(diphenylphosphinothioylamino)phenyl]ethyl]aniline
SMILES	c1ccc(cc1)P(=S)(c2ccccc2)Nc3ccc(cc3)CCc4ccc(cc4)NP(=S)(c5ccccc5)c6ccccc6
Canonical_SMILES	S=P(c1ccccc1)(c1ccccc1)Nc1ccc(cc1)CCc1ccc(cc1)NP(=S)(c1ccccc1)c1ccccc1
InChI	1/C38H34N2P2S2/c43-41(35-13-5-1-6-14-35,36-15-7-2-8-16-36)39-33-27-23-31(24-28-33)21-22-32-25-29-34(30-26-32)40-42(44,37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-20,23-30H,21-22H2,(H,39,43)(H,40,44)/f/h39-40H
InChI_3D	1S/C38H34N2P2S2/c43-41(35-13-5-1-6-14-35,36-15-7-2-8-16-36)39-33-27-23-31(24-28-33)21-22-32-25-29-34(30-26-32)40-42(44,37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-20,23-30H,21-22H2,(H,39,43)(H,40,44)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,22,23,24,25,26,27,28,37,38,13,14,15,16,17,18,19,20,29,30,31,32,33,34,35,36,39,40,41,42,43,44/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34)(35,36,37,38)(39,40)(41,42)(43,44)/gE:(1,2)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNPPSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;;;;;d13;s14;d15;s16;s5;d6;s7;d8;s9;d10;s11;d12;s13d14;s15d16;s17d18;s19d20;d21s22;d23s24;d25s26;d27s28;s29;s30s37;s31;s32;s33s34s39;s35s36s40;d41;d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s37;s37;s38;s38;s39;s40;/rC:;-3.7604,3.7604,0;9.1113,14.7812,0;12.8717,11.0208,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;9.9788,14.2837,0;8.2438,14.2837,0;12.3742,10.1533,0;12.3742,11.8883,0;3.2595,5.6406,0;2.392,7.1431,0;5.8518,9.1406,0;6.7193,7.6381,0;2.389,5.138,0;1.5215,6.6405,0;6.7223,9.6432,0;7.5898,8.1407,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;9.9788,13.2785,0;8.2438,13.2785,0;11.369,10.1533,0;11.369,11.8883,0;3.2566,6.6406,0;5.8547,8.1406,0;1.5155,5.6354,0;7.5957,9.1458,0;0,2.0104,0;-1.75,3.7604,0;9.1113,12.7708,0;10.8613,11.0208,0;4.1226,7.1406,0;4.9887,7.6406,0;0,4.7604,0;9.1113,10.0208,0;0,3.7604,0;9.1113,11.0208,0;1,3.7604,0;8.1113,11.0208,0;0,-.5,0;-4.2604,3.7604,0;9.1113,15.2812,0;13.3717,11.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;10.4114,14.5343,0;7.8111,14.5343,0;12.6248,9.7206,0;12.6248,12.3209,0;3.6929,5.3912,0;2.3927,7.6431,0;5.4184,9.39,0;6.7186,7.1381,0;2.3905,4.638,0;1.0892,6.8918,0;6.7208,10.1432,0;8.0221,7.8894,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;10.4125,13.0298,0;7.81,13.0298,0;11.1203,9.7196,0;11.1203,12.322,0;3.8726,7.5736,0;4.3726,6.7076,0;5.2387,7.2076,0;4.7387,8.0736,0;-.433,5.0104,0;9.5443,9.7708,0;
Duplicates	CHEMBL5186550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186550.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186550.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186550.sdf