CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05063 (5332)

Formula C₃₇H₄₄O₄P

MW 583.73

InChIKey OIIMUKXVVLRCAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 0

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 9.99

logP 7.4641

PSA 66.19

MR 177.046

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.5543

PM7_Total_Energy_ev -6487.99234

PM7_Electronic_Energy_ev -62234.53695

PM7_Dipole_Debye 32.13283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.773

PM7_LUMO_Energy_ev -3.564

PM7_COSMO_Area_square_ang 634.63

PM7_COSMO_Volue_cubic_ang 747.86

PM7_Electron_Affinity_ev 3.564

PM7_Ionization_Energy_ev 10.773

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -7.1685

PM7_Electronigativity_ev 7.1685

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 7.128227528089887

OPENEYE_Name 10-(4,5-dimethoxy-2-methyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)decyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCC4=C(C(=O)C(=C(C4=O)OC)OC)C

Canonical_SMILES COC1=C(OC)C(=O)C(=C(C1=O)C)CCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1

InChI_3D 1S/C37H45O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26,42H,4-9,19-20,27-28H2,1-3H3

AuxInfo 1/0/N:25,26,27,32,33,31,34,30,35,1,2,3,4,5,6,7,8,9,29,36,10,11,12,13,14,15,28,37,19,16,17,18,20,23,24,21,22,38,39,40,41,42/E:(10,11,12)(13,14,15,16,17,18)(21,22,23,24,25,26)(30,31,32)/CRV:42+1/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;d19;;d21;s19s21;s20s22;s19;;;s20;s28;s29;s30;s31;s32;s33;s34;s35;s36;d23;d24;s21s26;s22s27;s16s17s18s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/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;.872,15.2604,0;0,14.7604,0;.0089,16.7655,0;-.8631,16.2655,0;.872,16.2605,0;-.872,15.2604,0;1.7373,14.7591,0;.8816,18.2617,0;-2.5951,16.2757,0;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;1.7395,16.7579,0;-1.7395,14.763,0;.0133,17.7655,0;-1.7261,16.7706,0;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;1.9879,15.1918,0;1.4866,14.3265,0;2.1699,14.5085,0;1.1296,17.8276,0;.6335,18.6958,0;1.3157,18.5098,0;-2.3477,15.8412,0;-2.8425,16.7102,0;-3.0296,16.0283,0;.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;

Duplicates DB05063

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05063.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05063.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05063.sdf

Formula	C₃₇H₄₄O₄P
MW	583.73
InChIKey	OIIMUKXVVLRCAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	0
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	9.99
logP	7.4641
PSA	66.19
MR	177.046
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.5543
PM7_Total_Energy_ev	-6487.99234
PM7_Electronic_Energy_ev	-62234.53695
PM7_Dipole_Debye	32.13283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.773
PM7_LUMO_Energy_ev	-3.564
PM7_COSMO_Area_square_ang	634.63
PM7_COSMO_Volue_cubic_ang	747.86
PM7_Electron_Affinity_ev	3.564
PM7_Ionization_Energy_ev	10.773
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-7.1685
PM7_Electronigativity_ev	7.1685
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	7.128227528089887
OPENEYE_Name	10-(4,5-dimethoxy-2-methyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)decyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCC4=C(C(=O)C(=C(C4=O)OC)OC)C
Canonical_SMILES	COC1=C(OC)C(=O)C(=C(C1=O)C)CCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1
InChI_3D	1S/C37H45O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26,42H,4-9,19-20,27-28H2,1-3H3
AuxInfo	1/0/N:25,26,27,32,33,31,34,30,35,1,2,3,4,5,6,7,8,9,29,36,10,11,12,13,14,15,28,37,19,16,17,18,20,23,24,21,22,38,39,40,41,42/E:(10,11,12)(13,14,15,16,17,18)(21,22,23,24,25,26)(30,31,32)/CRV:42+1/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;d19;;d21;s19s21;s20s22;s19;;;s20;s28;s29;s30;s31;s32;s33;s34;s35;s36;d23;d24;s21s26;s22s27;s16s17s18s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/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;.872,15.2604,0;0,14.7604,0;.0089,16.7655,0;-.8631,16.2655,0;.872,16.2605,0;-.872,15.2604,0;1.7373,14.7591,0;.8816,18.2617,0;-2.5951,16.2757,0;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;1.7395,16.7579,0;-1.7395,14.763,0;.0133,17.7655,0;-1.7261,16.7706,0;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;1.9879,15.1918,0;1.4866,14.3265,0;2.1699,14.5085,0;1.1296,17.8276,0;.6335,18.6958,0;1.3157,18.5098,0;-2.3477,15.8412,0;-2.8425,16.7102,0;-3.0296,16.0283,0;.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;
Duplicates	DB05063
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05063.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05063.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05063.sdf