CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199779_m2 (2542775)

Formula C₃₀H₃₈O₂P

MW 461.6

InChIKey SDNNCNYRBQDZMM-CZINCNKRNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.27

logP 6.9661

PSA 50.89

MR 145.661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.53253

PM7_Total_Energy_ev -4959.15035

PM7_Electronic_Energy_ev -43703.63369

PM7_Dipole_Debye 19.25129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.115

PM7_LUMO_Energy_ev -3.572

PM7_COSMO_Area_square_ang 528.3

PM7_COSMO_Volue_cubic_ang 610.74

PM7_Electron_Affinity_ev 3.572

PM7_Ionization_Energy_ev 12.115

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -7.8435

PM7_Electronigativity_ev 7.8435

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 7.201274991220883

OPENEYE_Name 11-carboxyundecyl(triphenyl)phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C30H37O2P/c31-30(32)25-17-6-4-2-1-3-5-7-18-26-33(27-19-11-8-12-20-27,28-21-13-9-14-22-28)29-23-15-10-16-24-29/h8-16,19-24H,1-7,17-18,25-26H2/p+1/fC30H38O2P/h31H/q+1

InChI_3D 1S/C30H39O2P/c31-30(32)25-17-6-4-2-1-3-5-7-18-26-33(27-19-11-8-12-20-27,28-21-13-9-14-22-28)29-23-15-10-16-24-29/h8-16,19-24,33H,1-7,17-18,25-26H2,(H,31,32)

AuxInfo 1/1/N:25,24,26,23,27,22,28,1,2,3,4,5,6,7,8,9,21,29,10,11,12,13,14,15,20,30,16,17,18,19,31,32,33/E:(8,9,10)(11,12,13,14,15,16)(19,20,21,22,23,24)(27,28,29)(31,32)/F:25,24,26,23,27,22,28,1,2,3,4,5,6,7,8,9,21,29,10,11,12,13,14,15,20,30,16,17,18,19,32,31,33/E:(8,9,10)(11,12,13,14,15,16)(19,20,21,22,23,24)(27,28,29)/CRV:32-1,33+1/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;d19;s19;s16s17s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,15.7604,0;0,14.7604,0;0,13.7604,0;0,12.7604,0;0,11.7604,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;.866,16.2604,0;-.866,16.2604,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;.5,14.7604,0;-.5,14.7604,0;.5,13.7604,0;-.5,13.7604,0;.5,12.7604,0;-.5,12.7604,0;.5,11.7604,0;-.5,11.7604,0;.5,10.7604,0;-.5,10.7604,0;.5,9.7604,0;-.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;-.866,16.7604,0;

Duplicates CHEMBL5199779_m2;CHEMBL5222543

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199779_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199779_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199779_m2.sdf

Formula	C₃₀H₃₈O₂P
MW	461.6
InChIKey	SDNNCNYRBQDZMM-CZINCNKRNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.27
logP	6.9661
PSA	50.89
MR	145.661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.53253
PM7_Total_Energy_ev	-4959.15035
PM7_Electronic_Energy_ev	-43703.63369
PM7_Dipole_Debye	19.25129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.115
PM7_LUMO_Energy_ev	-3.572
PM7_COSMO_Area_square_ang	528.3
PM7_COSMO_Volue_cubic_ang	610.74
PM7_Electron_Affinity_ev	3.572
PM7_Ionization_Energy_ev	12.115
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-7.8435
PM7_Electronigativity_ev	7.8435
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	7.201274991220883
OPENEYE_Name	11-carboxyundecyl(triphenyl)phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C30H37O2P/c31-30(32)25-17-6-4-2-1-3-5-7-18-26-33(27-19-11-8-12-20-27,28-21-13-9-14-22-28)29-23-15-10-16-24-29/h8-16,19-24H,1-7,17-18,25-26H2/p+1/fC30H38O2P/h31H/q+1
InChI_3D	1S/C30H39O2P/c31-30(32)25-17-6-4-2-1-3-5-7-18-26-33(27-19-11-8-12-20-27,28-21-13-9-14-22-28)29-23-15-10-16-24-29/h8-16,19-24,33H,1-7,17-18,25-26H2,(H,31,32)
AuxInfo	1/1/N:25,24,26,23,27,22,28,1,2,3,4,5,6,7,8,9,21,29,10,11,12,13,14,15,20,30,16,17,18,19,31,32,33/E:(8,9,10)(11,12,13,14,15,16)(19,20,21,22,23,24)(27,28,29)(31,32)/F:25,24,26,23,27,22,28,1,2,3,4,5,6,7,8,9,21,29,10,11,12,13,14,15,20,30,16,17,18,19,32,31,33/E:(8,9,10)(11,12,13,14,15,16)(19,20,21,22,23,24)(27,28,29)/CRV:32-1,33+1/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;d19;s19;s16s17s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,15.7604,0;0,14.7604,0;0,13.7604,0;0,12.7604,0;0,11.7604,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;.866,16.2604,0;-.866,16.2604,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;.5,14.7604,0;-.5,14.7604,0;.5,13.7604,0;-.5,13.7604,0;.5,12.7604,0;-.5,12.7604,0;.5,11.7604,0;-.5,11.7604,0;.5,10.7604,0;-.5,10.7604,0;.5,9.7604,0;-.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;-.866,16.7604,0;
Duplicates	CHEMBL5199779_m2;CHEMBL5222543
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199779_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199779_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199779_m2.sdf