CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192624_m1 (2535030)

Formula C₃₀H₂₂O₄PS₂

MW 541.6

InChIKey ULUHAOUQONDLKD-UJXBRUCMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.46

logP 9.0626

PSA 116.17

MR 151.683

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.37846

PM7_Total_Energy_ev -5696.45459

PM7_Electronic_Energy_ev -52935.07012

PM7_Dipole_Debye 6.97908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.406

PM7_LUMO_Energy_ev 1.96

PM7_COSMO_Area_square_ang 503.67

PM7_COSMO_Volue_cubic_ang 607.01

PM7_Electron_Affinity_ev -1.96

PM7_Ionization_Energy_ev 5.406

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -1.723

PM7_Electronigativity_ev 1.723

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 0.4030313603040999

OPENEYE_Name bis(3-methylbenzo[b][1]benzothiepin-5-yl) phosphate

SMILES c1ccc2c(c1)C=C(c3cc(ccc3S2)C)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4cc(cc6)C

Canonical_SMILES Cc1ccc2c(c1)C(=Cc1c(S2)cccc1)O[P@@](=O)(OC1=Cc2ccccc2Sc2c1cc(C)cc2)O

InChI 1/C30H23O4PS2/c1-19-11-13-29-23(15-19)25(17-21-7-3-5-9-27(21)36-29)33-35(31,32)34-26-18-22-8-4-6-10-28(22)37-30-14-12-20(2)16-24(26)30/h3-18H,1-2H3,(H,31,32)/p-1/fC30H22O4PS2/q-1

InChI_3D 1S/C30H23O4PS2/c1-19-11-13-29-23(15-19)25(17-21-7-3-5-9-27(21)36-29)33-35(31,32)34-26-18-22-8-4-6-10-28(22)37-30-14-12-20(2)16-24(26)30/h3-18H,1-2H3,(H,31,32)

AuxInfo 1/1/N:29,30,1,2,3,4,5,6,9,10,7,8,11,12,13,14,25,26,19,20,15,16,17,18,27,28,21,22,23,24,31,32,33,34,35,36,37/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)(36,37)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOPSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;d8;;;d5;d6;s13;s14;s7d13;s8d14;d9s15;d10s16;s11d17;s12d18;s15;s16;s17d25;s18d26;s19;s20;;;s27;s28;s31d32s33s34;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;/rC:;7.055,7.195,0;.2313,-.9837,0;6.8237,8.1787,0;.7377,.6898,0;6.3173,6.5052,0;5.451,-.9405,0;1.604,8.1355,0;1.2003,-1.2778,0;5.8547,8.4728,0;4.4941,-1.2472,0;2.5609,8.4422,0;4.9146,.7195,0;2.1404,6.4755,0;1.6999,.3997,0;5.3551,6.7953,0;3.962,.4062,0;3.093,6.7888,0;5.6612,.0428,0;1.3938,7.1522,0;1.9312,-.584,0;5.1238,7.779,0;3.7517,-.5772,0;3.3033,7.7722,0;2.3292,1.193,0;4.7258,6.002,0;3.3333,1.1944,0;3.7217,6.0006,0;6.6129,.3497,0;-.2718,6.6151,0;4.3533,4.1614,0;2.7017,3.0335,0;4.0914,2.7717,0;2.9635,4.4233,0;3.5275,3.5975,0;2.8446,-1.0154,0;4.2104,8.2104,0;-.4785,.1449,0;7.5335,7.0501,0;-.1333,-1.3258,0;7.1883,8.5208,0;.6239,1.1767,0;6.431,6.0183,0;5.8217,-1.276,0;1.2333,8.471,0;1.3154,-1.7644,0;5.7395,8.9593,0;4.3889,-1.736,0;2.6661,8.931,0;5.0185,1.2086,0;2.0365,5.9864,0;2.1114,1.6431,0;4.9436,5.5519,0;6.7664,-.1262,0;6.4595,.8256,0;7.0888,.5032,0;-.1183,6.1392,0;-.4252,7.091,0;-.7477,6.4616,0;

Duplicates CHEMBL5192624_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192624_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192624_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192624_m1.sdf

Formula	C₃₀H₂₂O₄PS₂
MW	541.6
InChIKey	ULUHAOUQONDLKD-UJXBRUCMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.46
logP	9.0626
PSA	116.17
MR	151.683
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.37846
PM7_Total_Energy_ev	-5696.45459
PM7_Electronic_Energy_ev	-52935.07012
PM7_Dipole_Debye	6.97908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.406
PM7_LUMO_Energy_ev	1.96
PM7_COSMO_Area_square_ang	503.67
PM7_COSMO_Volue_cubic_ang	607.01
PM7_Electron_Affinity_ev	-1.96
PM7_Ionization_Energy_ev	5.406
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-1.723
PM7_Electronigativity_ev	1.723
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	0.4030313603040999
OPENEYE_Name	bis(3-methylbenzo[b][1]benzothiepin-5-yl) phosphate
SMILES	c1ccc2c(c1)C=C(c3cc(ccc3S2)C)OP(=O)([O-])OC4=Cc5ccccc5Sc6c4cc(cc6)C
Canonical_SMILES	Cc1ccc2c(c1)C(=Cc1c(S2)cccc1)O[P@@](=O)(OC1=Cc2ccccc2Sc2c1cc(C)cc2)O
InChI	1/C30H23O4PS2/c1-19-11-13-29-23(15-19)25(17-21-7-3-5-9-27(21)36-29)33-35(31,32)34-26-18-22-8-4-6-10-28(22)37-30-14-12-20(2)16-24(26)30/h3-18H,1-2H3,(H,31,32)/p-1/fC30H22O4PS2/q-1
InChI_3D	1S/C30H23O4PS2/c1-19-11-13-29-23(15-19)25(17-21-7-3-5-9-27(21)36-29)33-35(31,32)34-26-18-22-8-4-6-10-28(22)37-30-14-12-20(2)16-24(26)30/h3-18H,1-2H3,(H,31,32)
AuxInfo	1/1/N:29,30,1,2,3,4,5,6,9,10,7,8,11,12,13,14,25,26,19,20,15,16,17,18,27,28,21,22,23,24,31,32,33,34,35,36,37/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)(36,37)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOPSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;d8;;;d5;d6;s13;s14;s7d13;s8d14;d9s15;d10s16;s11d17;s12d18;s15;s16;s17d25;s18d26;s19;s20;;;s27;s28;s31d32s33s34;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;/rC:;7.055,7.195,0;.2313,-.9837,0;6.8237,8.1787,0;.7377,.6898,0;6.3173,6.5052,0;5.451,-.9405,0;1.604,8.1355,0;1.2003,-1.2778,0;5.8547,8.4728,0;4.4941,-1.2472,0;2.5609,8.4422,0;4.9146,.7195,0;2.1404,6.4755,0;1.6999,.3997,0;5.3551,6.7953,0;3.962,.4062,0;3.093,6.7888,0;5.6612,.0428,0;1.3938,7.1522,0;1.9312,-.584,0;5.1238,7.779,0;3.7517,-.5772,0;3.3033,7.7722,0;2.3292,1.193,0;4.7258,6.002,0;3.3333,1.1944,0;3.7217,6.0006,0;6.6129,.3497,0;-.2718,6.6151,0;4.3533,4.1614,0;2.7017,3.0335,0;4.0914,2.7717,0;2.9635,4.4233,0;3.5275,3.5975,0;2.8446,-1.0154,0;4.2104,8.2104,0;-.4785,.1449,0;7.5335,7.0501,0;-.1333,-1.3258,0;7.1883,8.5208,0;.6239,1.1767,0;6.431,6.0183,0;5.8217,-1.276,0;1.2333,8.471,0;1.3154,-1.7644,0;5.7395,8.9593,0;4.3889,-1.736,0;2.6661,8.931,0;5.0185,1.2086,0;2.0365,5.9864,0;2.1114,1.6431,0;4.9436,5.5519,0;6.7664,-.1262,0;6.4595,.8256,0;7.0888,.5032,0;-.1183,6.1392,0;-.4252,7.091,0;-.7477,6.4616,0;
Duplicates	CHEMBL5192624_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192624_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192624_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192624_m1.sdf