CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188994_m2 (2531015)

Formula C₂₆H₃₀O₂P

MW 405.5

InChIKey RANMWCIEWVBLMF-ABVDYXGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 7

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 7.3

logP 5.4057

PSA 50.89

MR 126.433

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.15382

PM7_Total_Energy_ev -4359.28009

PM7_Electronic_Energy_ev -36742.62648

PM7_Dipole_Debye 11.11823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.559

PM7_LUMO_Energy_ev -3.592

PM7_COSMO_Area_square_ang 447.87

PM7_COSMO_Volue_cubic_ang 522.23

PM7_Electron_Affinity_ev 3.592

PM7_Ionization_Energy_ev 12.559

PM7_Energy_Gap_ev 8.967

PM7_Global_Hardness_ev 4.4835

PM7_Global_Softness_ev 0.2230400356864057

PM7_Chemical_Potential_ev -8.0755

PM7_Electronigativity_ev 8.0755

PM7_Back_Donation_Energy_ev -1.120875

PM7_Electrophilicity_ev 7.272633015501283

OPENEYE_Name 7-carboxyheptyl(triphenyl)phosphonium

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

Canonical_SMILES OC(=O)CCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C26H29O2P/c27-26(28)21-13-2-1-3-14-22-29(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2/p+1/fC26H30O2P/h27H/q+1

InChI_3D 1S/C26H31O2P/c27-26(28)21-13-2-1-3-14-22-29(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-12,15-20,29H,1-3,13-14,21-22H2,(H,27,28)

AuxInfo 1/1/N:23,22,24,1,2,3,4,5,6,7,8,9,21,25,10,11,12,13,14,15,20,26,16,17,18,19,27,28,29/E:(4,5,6)(7,8,9,10,11,12)(15,16,17,18,19,20)(23,24,25)(27,28)/F:23,22,24,1,2,3,4,5,6,7,8,9,21,25,10,11,12,13,14,15,20,26,16,17,18,19,28,27,29/E:(4,5,6)(7,8,9,10,11,12)(15,16,17,18,19,20)(23,24,25)/CRV:28-1,29+1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;s20;s21;s22;s23;s24;s25;d19;s19;s16s17s18s26;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;s28;/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;0,11.7604,0;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;.866,12.2604,0;-.866,12.2604,0;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;.5,10.7604,0;-.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;-.866,12.7604,0;

Duplicates CHEMBL5188994_m2;CHEMBL5221913

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188994_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188994_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188994_m2.sdf

Formula	C₂₆H₃₀O₂P
MW	405.5
InChIKey	RANMWCIEWVBLMF-ABVDYXGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	7
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	7.3
logP	5.4057
PSA	50.89
MR	126.433
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.15382
PM7_Total_Energy_ev	-4359.28009
PM7_Electronic_Energy_ev	-36742.62648
PM7_Dipole_Debye	11.11823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.559
PM7_LUMO_Energy_ev	-3.592
PM7_COSMO_Area_square_ang	447.87
PM7_COSMO_Volue_cubic_ang	522.23
PM7_Electron_Affinity_ev	3.592
PM7_Ionization_Energy_ev	12.559
PM7_Energy_Gap_ev	8.967
PM7_Global_Hardness_ev	4.4835
PM7_Global_Softness_ev	0.2230400356864057
PM7_Chemical_Potential_ev	-8.0755
PM7_Electronigativity_ev	8.0755
PM7_Back_Donation_Energy_ev	-1.120875
PM7_Electrophilicity_ev	7.272633015501283
OPENEYE_Name	7-carboxyheptyl(triphenyl)phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C26H29O2P/c27-26(28)21-13-2-1-3-14-22-29(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2/p+1/fC26H30O2P/h27H/q+1
InChI_3D	1S/C26H31O2P/c27-26(28)21-13-2-1-3-14-22-29(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-12,15-20,29H,1-3,13-14,21-22H2,(H,27,28)
AuxInfo	1/1/N:23,22,24,1,2,3,4,5,6,7,8,9,21,25,10,11,12,13,14,15,20,26,16,17,18,19,27,28,29/E:(4,5,6)(7,8,9,10,11,12)(15,16,17,18,19,20)(23,24,25)(27,28)/F:23,22,24,1,2,3,4,5,6,7,8,9,21,25,10,11,12,13,14,15,20,26,16,17,18,19,28,27,29/E:(4,5,6)(7,8,9,10,11,12)(15,16,17,18,19,20)(23,24,25)/CRV:28-1,29+1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;s20;s21;s22;s23;s24;s25;d19;s19;s16s17s18s26;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;s28;/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;0,11.7604,0;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;.866,12.2604,0;-.866,12.2604,0;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;.5,10.7604,0;-.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;-.866,12.7604,0;
Duplicates	CHEMBL5188994_m2;CHEMBL5221913
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188994_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188994_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188994_m2.sdf