CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02777_s0 (3045)

Formula C₃₂H₆₅NO₈P

MW 622.84

InChIKey IJFVSSZAOYLHEE-PSQXZEOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 33

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.47

logP 8.123

PSA 118.17

MR 172.878

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.24188

PM7_Total_Energy_ev -7531.75614

PM7_Electronic_Energy_ev -83341.62307

PM7_Dipole_Debye 32.73716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.063

PM7_LUMO_Energy_ev -4.062

PM7_COSMO_Area_square_ang 661.44

PM7_COSMO_Volue_cubic_ang 869.81

PM7_Electron_Affinity_ev 4.062

PM7_Ionization_Energy_ev 12.063

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -8.0625

PM7_Electronigativity_ev 8.0625

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 8.12447272215973

OPENEYE_Name 2-[[(2~{R})-2,3-di(dodecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O

InChI 1/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/fC32H65NO8P/h36H/q+1

InChI_3D 1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,10,11,14,15,18,19,22,23,26,27,24,25,20,21,16,17,12,13,8,9,28,29,30,31,32,1,2,33,34,35,36,37,38,40,41,39,42/E:(3,4,5)(36,37)/F:3,4,5,6,7,10,11,14,15,18,19,22,23,26,27,24,25,20,21,16,17,12,13,8,9,28,29,30,31,32,1,2,33,34,35,37,36,38,40,41,39,42/E:(3,4,5)/CRV:33+1,37-1/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23s25;;s28;;;s30s31;s5s6s7s28;d1;d2;;;s1s30;s2s32;s29;s31;d36s37s40s41;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;/rC:;-1.634,2.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-5.5,-4.134,0;-4.5,-3.134,0;-6.5,-3.134,0;-.5,-.866,0;-1.634,3.366,0;-5,-8.6603,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-4,-6.9282,0;-1.634,10.366,0;-2,-3.4641,0;-1.634,6.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3,-5.1962,0;-1.634,8.366,0;-5.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,-3.134,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-4.5,.866,0;-5.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-6,-4.134,0;-5,-4.134,0;-5.5,-4.634,0;-4.5,-3.634,0;-4.5,-2.634,0;-4,-3.134,0;-6.5,-2.634,0;-6.5,-3.634,0;-7,-3.134,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,12.366,0;-1.134,12.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,11.366,0;-1.134,11.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,10.366,0;-1.134,10.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.134,9.366,0;-1.134,9.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.134,8.366,0;-1.134,8.366,0;-6,-2.134,0;-5,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,2.116,0;

Duplicates DB02777_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02777_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02777_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02777_s0.sdf

Formula	C₃₂H₆₅NO₈P
MW	622.84
InChIKey	IJFVSSZAOYLHEE-PSQXZEOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	33
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.47
logP	8.123
PSA	118.17
MR	172.878
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.24188
PM7_Total_Energy_ev	-7531.75614
PM7_Electronic_Energy_ev	-83341.62307
PM7_Dipole_Debye	32.73716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.063
PM7_LUMO_Energy_ev	-4.062
PM7_COSMO_Area_square_ang	661.44
PM7_COSMO_Volue_cubic_ang	869.81
PM7_Electron_Affinity_ev	4.062
PM7_Ionization_Energy_ev	12.063
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-8.0625
PM7_Electronigativity_ev	8.0625
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	8.12447272215973
OPENEYE_Name	2-[[(2~{R})-2,3-di(dodecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O
InChI	1/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/fC32H65NO8P/h36H/q+1
InChI_3D	1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,10,11,14,15,18,19,22,23,26,27,24,25,20,21,16,17,12,13,8,9,28,29,30,31,32,1,2,33,34,35,36,37,38,40,41,39,42/E:(3,4,5)(36,37)/F:3,4,5,6,7,10,11,14,15,18,19,22,23,26,27,24,25,20,21,16,17,12,13,8,9,28,29,30,31,32,1,2,33,34,35,37,36,38,40,41,39,42/E:(3,4,5)/CRV:33+1,37-1/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23s25;;s28;;;s30s31;s5s6s7s28;d1;d2;;;s1s30;s2s32;s29;s31;d36s37s40s41;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;/rC:;-1.634,2.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-5.5,-4.134,0;-4.5,-3.134,0;-6.5,-3.134,0;-.5,-.866,0;-1.634,3.366,0;-5,-8.6603,0;-1.634,12.366,0;-1,-1.7321,0;-1.634,4.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-4,-6.9282,0;-1.634,10.366,0;-2,-3.4641,0;-1.634,6.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3,-5.1962,0;-1.634,8.366,0;-5.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,-3.134,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-4.5,.866,0;-5.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-6,-4.134,0;-5,-4.134,0;-5.5,-4.634,0;-4.5,-3.634,0;-4.5,-2.634,0;-4,-3.134,0;-6.5,-2.634,0;-6.5,-3.634,0;-7,-3.134,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,12.366,0;-1.134,12.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,11.366,0;-1.134,11.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,10.366,0;-1.134,10.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.134,9.366,0;-1.134,9.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.134,8.366,0;-1.134,8.366,0;-6,-2.134,0;-5,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,2.116,0;
Duplicates	DB02777_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02777_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02777_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02777_s0.sdf