CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01728_s0_p7 (1961)

Formula C₃₇H₇₄NO₈P

MW 691.97

InChIKey SLKDGVPOSSLUAI-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 121

Rotat_Bonds 40

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.72

logP 9.7795

PSA 145.81

MR 198.503

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -518.78984

PM7_Total_Energy_ev -8272.7525

PM7_Electronic_Energy_ev -98637.34411

PM7_Dipole_Debye 23.60868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.896

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 713.32

PM7_COSMO_Volue_cubic_ang 988.19

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 7.896

PM7_Energy_Gap_ev 6.986

PM7_Global_Hardness_ev 3.493

PM7_Global_Softness_ev 0.286286859433152

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -0.87325

PM7_Electrophilicity_ev 2.7750370741482966

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2,3-di(hexadecanoyloxy)propyl] phosphate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/f/h38H

InChI_3D 1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/p+1/t35-/m1/s1

AuxInfo 1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,29,30,25,26,21,22,17,18,13,14,9,10,5,6,33,34,35,36,37,1,2,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s29;s28s30;;s33;;;s35s36;s33;d1;d2;;;s1s35;s2s37;s34;s36;d41s42s45s46;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;/rC:;-1.2321,2.5981,0;-7.5,-12.9904,0;-14.2224,10.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-7,-12.1244,0;-13.3564,9.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-6.5,-11.2583,0;-12.4904,9.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-6,-10.3923,0;-11.6244,8.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;-5.5,-9.5263,0;-10.7583,8.0981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-5,-8.6603,0;-9.8923,7.5981,0;-3,-5.1962,0;-6.4282,5.5981,0;-4.5,-7.7942,0;-9.0263,7.0981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-4,-6.9282,0;-8.1603,6.5981,0;3.5,7.7942,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;4,8.6603,0;1,0,0;-1.2321,1.5981,0;1.134,5.6962,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-14.4724,9.6651,0;-13.9724,10.5311,0;-14.6554,10.3481,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-7.9103,7.0311,0;-8.4103,6.1651,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;4.433,8.4103,0;3.567,8.9103,0;4.25,9.0933,0;

Duplicates DB01728_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01728_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01728_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01728_s0_p7.sdf

Formula	C₃₇H₇₄NO₈P
MW	691.97
InChIKey	SLKDGVPOSSLUAI-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	121
Rotat_Bonds	40
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.72
logP	9.7795
PSA	145.81
MR	198.503
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-518.78984
PM7_Total_Energy_ev	-8272.7525
PM7_Electronic_Energy_ev	-98637.34411
PM7_Dipole_Debye	23.60868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.896
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	713.32
PM7_COSMO_Volue_cubic_ang	988.19
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	7.896
PM7_Energy_Gap_ev	6.986
PM7_Global_Hardness_ev	3.493
PM7_Global_Softness_ev	0.286286859433152
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-0.87325
PM7_Electrophilicity_ev	2.7750370741482966
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2,3-di(hexadecanoyloxy)propyl] phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/f/h38H
InChI_3D	1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/p+1/t35-/m1/s1
AuxInfo	1/1/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,29,30,25,26,21,22,17,18,13,14,9,10,5,6,33,34,35,36,37,1,2,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s29;s28s30;;s33;;;s35s36;s33;d1;d2;;;s1s35;s2s37;s34;s36;d41s42s45s46;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;/rC:;-1.2321,2.5981,0;-7.5,-12.9904,0;-14.2224,10.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-7,-12.1244,0;-13.3564,9.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-6.5,-11.2583,0;-12.4904,9.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-6,-10.3923,0;-11.6244,8.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;-5.5,-9.5263,0;-10.7583,8.0981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-5,-8.6603,0;-9.8923,7.5981,0;-3,-5.1962,0;-6.4282,5.5981,0;-4.5,-7.7942,0;-9.0263,7.0981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-4,-6.9282,0;-8.1603,6.5981,0;3.5,7.7942,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;4,8.6603,0;1,0,0;-1.2321,1.5981,0;1.134,5.6962,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-14.4724,9.6651,0;-13.9724,10.5311,0;-14.6554,10.3481,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-7.9103,7.0311,0;-8.4103,6.1651,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;4.433,8.4103,0;3.567,8.9103,0;4.25,9.0933,0;
Duplicates	DB01728_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01728_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01728_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01728_s0_p7.sdf