CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184744_s0 (99446)

Formula C₃₉H₈₂N₂O₆P

MW 706.06

InChIKey QHZIGNLCLJPLCU-RWNJHJBKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 130

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 40

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.48

logP 11.0254

PSA 114.9

MR 208.12

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.06418

PM7_Total_Energy_ev -8217.90959

PM7_Electronic_Energy_ev -104132.66403

PM7_Dipole_Debye 19.35321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.039

PM7_LUMO_Energy_ev -3.68

PM7_COSMO_Area_square_ang 770.15

PM7_COSMO_Volue_cubic_ang 1013.74

PM7_Electron_Affinity_ev 3.68

PM7_Ionization_Energy_ev 12.039

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -7.8595

PM7_Electronigativity_ev 7.8595

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 7.389848097858596

OPENEYE_Name 2-[[(2~{S},3~{R})-2-(hexadecanoylamino)-3-hydroxy-octadecoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES C(=O)(CCCCCCCCCCCCCCC)NC(COP(=O)(O)OCC[N+](C)(C)C)C(CCCCCCCCCCCCCCC)O

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

InChI 1/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p+1/fC39H82N2O6P/h40,44H/q+1

InChI_3D 1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p+1/t37-,38+/m0/s1

AuxInfo 1/2/N:3,2,4,5,6,9,8,12,11,15,14,18,17,21,20,24,23,27,26,28,25,29,22,30,19,31,16,32,13,33,10,34,7,35,36,37,38,39,1,40,41,44,42,43,45,46,47,48/E:(3,4,5)(44,45)/F:3,2,4,5,6,9,8,12,11,15,14,18,17,21,20,24,23,27,26,28,25,29,22,30,19,31,16,32,13,33,10,34,7,35,36,37,38,39,1,40,41,44,42,45,43,46,47,48/E:(3,4,5)/CRV:41+1,45-1/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;;s35;;s37;s34s38;s1s38;s4s5s6s35;d1;;s39;;s36;s37;d43s45s46s47;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s37;s38;s39;s40;s44;s45;/rC:;-7.5,-12.9904,0;-13.8564,9.732,0;5.0981,4.5622,0;5.4641,3.1962,0;3.7321,4.1962,0;-.5,-.866,0;-7,-12.1244,0;-12.9904,9.232,0;-1,-1.7321,0;-6.5,-11.2583,0;-12.1244,8.732,0;-1.5,-2.5981,0;-6,-10.3923,0;-11.2583,8.232,0;-2,-3.4641,0;-5.5,-9.5263,0;-10.3923,7.732,0;-2.5,-4.3301,0;-5,-8.6603,0;-9.5263,7.232,0;-3,-5.1962,0;-4.5,-7.7942,0;-8.6603,6.732,0;-3.5,-6.0622,0;-4,-6.9282,0;-7.7942,6.232,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;4.0981,2.8301,0;3.5981,1.9641,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;4.5981,3.6962,0;1,0,0;3.4641,-.268,0;-.366,3.0981,0;2.0981,-.634,0;3.0981,1.0981,0;1.7321,.7321,0;2.5981,.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;4.6651,4.8122,0;5.5311,4.3122,0;5.3481,4.9952,0;5.7141,3.6292,0;5.2141,2.7631,0;5.8971,2.9462,0;3.4821,3.7631,0;3.9821,4.6292,0;3.299,4.4462,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-11.0083,8.6651,0;-11.5083,7.799,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.1423,8.1651,0;-10.6423,7.299,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.2763,7.6651,0;-9.7763,6.799,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.4103,7.1651,0;-8.9103,6.299,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;3.6651,3.0801,0;4.5311,2.5801,0;4.0311,1.7141,0;3.1651,2.2141,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;-.616,3.5311,0;2.3481,-1.067,0;

Duplicates ChEBI184744_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184744_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184744_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184744_s0.sdf

Formula	C₃₉H₈₂N₂O₆P
MW	706.06
InChIKey	QHZIGNLCLJPLCU-RWNJHJBKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	130
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	40
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.48
logP	11.0254
PSA	114.9
MR	208.12
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.06418
PM7_Total_Energy_ev	-8217.90959
PM7_Electronic_Energy_ev	-104132.66403
PM7_Dipole_Debye	19.35321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.039
PM7_LUMO_Energy_ev	-3.68
PM7_COSMO_Area_square_ang	770.15
PM7_COSMO_Volue_cubic_ang	1013.74
PM7_Electron_Affinity_ev	3.68
PM7_Ionization_Energy_ev	12.039
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-7.8595
PM7_Electronigativity_ev	7.8595
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	7.389848097858596
OPENEYE_Name	2-[[(2~{S},3~{R})-2-(hexadecanoylamino)-3-hydroxy-octadecoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=O)(CCCCCCCCCCCCCCC)NC(COP(=O)(O)OCC[N+](C)(C)C)C(CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)CO[P@](=O)(OCC[N+](C)(C)C)O
InChI	1/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p+1/fC39H82N2O6P/h40,44H/q+1
InChI_3D	1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p+1/t37-,38+/m0/s1
AuxInfo	1/2/N:3,2,4,5,6,9,8,12,11,15,14,18,17,21,20,24,23,27,26,28,25,29,22,30,19,31,16,32,13,33,10,34,7,35,36,37,38,39,1,40,41,44,42,43,45,46,47,48/E:(3,4,5)(44,45)/F:3,2,4,5,6,9,8,12,11,15,14,18,17,21,20,24,23,27,26,28,25,29,22,30,19,31,16,32,13,33,10,34,7,35,36,37,38,39,1,40,41,44,42,45,43,46,47,48/E:(3,4,5)/CRV:41+1,45-1/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;;s35;;s37;s34s38;s1s38;s4s5s6s35;d1;;s39;;s36;s37;d43s45s46s47;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s37;s38;s39;s40;s44;s45;/rC:;-7.5,-12.9904,0;-13.8564,9.732,0;5.0981,4.5622,0;5.4641,3.1962,0;3.7321,4.1962,0;-.5,-.866,0;-7,-12.1244,0;-12.9904,9.232,0;-1,-1.7321,0;-6.5,-11.2583,0;-12.1244,8.732,0;-1.5,-2.5981,0;-6,-10.3923,0;-11.2583,8.232,0;-2,-3.4641,0;-5.5,-9.5263,0;-10.3923,7.732,0;-2.5,-4.3301,0;-5,-8.6603,0;-9.5263,7.232,0;-3,-5.1962,0;-4.5,-7.7942,0;-8.6603,6.732,0;-3.5,-6.0622,0;-4,-6.9282,0;-7.7942,6.232,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;4.0981,2.8301,0;3.5981,1.9641,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;4.5981,3.6962,0;1,0,0;3.4641,-.268,0;-.366,3.0981,0;2.0981,-.634,0;3.0981,1.0981,0;1.7321,.7321,0;2.5981,.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;4.6651,4.8122,0;5.5311,4.3122,0;5.3481,4.9952,0;5.7141,3.6292,0;5.2141,2.7631,0;5.8971,2.9462,0;3.4821,3.7631,0;3.9821,4.6292,0;3.299,4.4462,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-11.0083,8.6651,0;-11.5083,7.799,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.1423,8.1651,0;-10.6423,7.299,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.2763,7.6651,0;-9.7763,6.799,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.4103,7.1651,0;-8.9103,6.299,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;3.6651,3.0801,0;4.5311,2.5801,0;4.0311,1.7141,0;3.1651,2.2141,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;-.616,3.5311,0;2.3481,-1.067,0;
Duplicates	ChEBI184744_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184744_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184744_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184744_s0.sdf