CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187988_s0_p7 (102351)

Formula C₄₁H₇₉NO₁₀P

MW 777.05

InChIKey JJKYCKODCYTILJ-GCDTULFZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 134

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 45

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 10.45

logP 10.403

PSA 183.11

MR 219.503

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -709.97201

PM7_Total_Energy_ev -9427.12737

PM7_Electronic_Energy_ev -108867.19454

PM7_Dipole_Debye 44.53994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.182

PM7_LUMO_Energy_ev 2.947

PM7_COSMO_Area_square_ang 841.13

PM7_COSMO_Volue_cubic_ang 1065.32

PM7_Electron_Affinity_ev -2.947

PM7_Ionization_Energy_ev 6.182

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -1.6175

PM7_Electronigativity_ev 1.6175

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 0.2865928634023442

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-icosanoyloxy-3-pentadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCCCCCCC

InChI 1/C41H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,45,46)(H,47,48)/p-1/fC41H79NO10P/h42H/q-1

InChI_3D 1S/C41H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,45,46)(H,47,48)/p+1/t37-,38+/m1/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,34,36,35,33,31,26,27,22,23,18,19,14,15,10,11,6,7,38,39,37,41,40,1,2,3,42,43,44,45,47,46,48,49,52,51,50,53/E:(45,46)(47,48)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34s35;;;;s3s37;s38s39;s40;d1;d2;d3;;s3;;s1s38;s2s41;s37;s39;d46s48s51s52;s4;s4;s4;s5;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;s37;s38;s38;s39;s39;s40;s41;s42;s42;s42;/rC:;-1.2321,2.5981,0;4.366,7.2942,0;-7,-12.1244,0;-11.0981,-12.4904,0;-.5,-.866,0;-2.0981,3.0981,0;-6.5,-11.2583,0;-10.5981,-11.6244,0;-1,-1.7321,0;-2.5981,2.2321,0;-6,-10.3923,0;-10.0981,-10.7583,0;-1.5,-2.5981,0;-3.0981,1.366,0;-5.5,-9.5263,0;-9.5981,-9.8923,0;-2,-3.4641,0;-3.5981,.5,0;-5,-8.6603,0;-9.0981,-9.0263,0;-2.5,-4.3301,0;-4.0981,-.366,0;-4.5,-7.7942,0;-8.5981,-8.1603,0;-3,-5.1962,0;-4.5981,-1.2321,0;-4,-6.9282,0;-8.0981,-7.2942,0;-3.5,-6.0622,0;-5.0981,-2.0981,0;-7.5981,-6.4282,0;-5.5981,-2.9641,0;-7.0981,-5.5622,0;-6.0981,-3.8301,0;-6.5981,-4.6962,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;-1.2321,1.5981,0;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;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;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-10.6651,-12.7404,0;-11.5311,-12.2404,0;-11.3481,-12.9234,0;-.933,-.616,0;-.067,-1.116,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.6651,1.116,0;-3.5311,1.616,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.1651,.25,0;-4.0311,.75,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.6651,-.616,0;-4.5311,-.116,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.0311,-4.4461,0;-6.1651,-4.9462,0;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;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;

Duplicates ChEBI187988_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187988_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187988_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187988_s0_p7.sdf

Formula	C₄₁H₇₉NO₁₀P
MW	777.05
InChIKey	JJKYCKODCYTILJ-GCDTULFZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	134
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	45
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	10.45
logP	10.403
PSA	183.11
MR	219.503
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-709.97201
PM7_Total_Energy_ev	-9427.12737
PM7_Electronic_Energy_ev	-108867.19454
PM7_Dipole_Debye	44.53994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.182
PM7_LUMO_Energy_ev	2.947
PM7_COSMO_Area_square_ang	841.13
PM7_COSMO_Volue_cubic_ang	1065.32
PM7_Electron_Affinity_ev	-2.947
PM7_Ionization_Energy_ev	6.182
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-1.6175
PM7_Electronigativity_ev	1.6175
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	0.2865928634023442
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-icosanoyloxy-3-pentadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(CCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCCCCCCC
InChI	1/C41H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,45,46)(H,47,48)/p-1/fC41H79NO10P/h42H/q-1
InChI_3D	1S/C41H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,45,46)(H,47,48)/p+1/t37-,38+/m1/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,29,28,32,30,34,36,35,33,31,26,27,22,23,18,19,14,15,10,11,6,7,38,39,37,41,40,1,2,3,42,43,44,45,47,46,48,49,52,51,50,53/E:(45,46)(47,48)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34s35;;;;s3s37;s38s39;s40;d1;d2;d3;;s3;;s1s38;s2s41;s37;s39;d46s48s51s52;s4;s4;s4;s5;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;s37;s38;s38;s39;s39;s40;s41;s42;s42;s42;/rC:;-1.2321,2.5981,0;4.366,7.2942,0;-7,-12.1244,0;-11.0981,-12.4904,0;-.5,-.866,0;-2.0981,3.0981,0;-6.5,-11.2583,0;-10.5981,-11.6244,0;-1,-1.7321,0;-2.5981,2.2321,0;-6,-10.3923,0;-10.0981,-10.7583,0;-1.5,-2.5981,0;-3.0981,1.366,0;-5.5,-9.5263,0;-9.5981,-9.8923,0;-2,-3.4641,0;-3.5981,.5,0;-5,-8.6603,0;-9.0981,-9.0263,0;-2.5,-4.3301,0;-4.0981,-.366,0;-4.5,-7.7942,0;-8.5981,-8.1603,0;-3,-5.1962,0;-4.5981,-1.2321,0;-4,-6.9282,0;-8.0981,-7.2942,0;-3.5,-6.0622,0;-5.0981,-2.0981,0;-7.5981,-6.4282,0;-5.5981,-2.9641,0;-7.0981,-5.5622,0;-6.0981,-3.8301,0;-6.5981,-4.6962,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;-1.2321,1.5981,0;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;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;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-10.6651,-12.7404,0;-11.5311,-12.2404,0;-11.3481,-12.9234,0;-.933,-.616,0;-.067,-1.116,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.6651,1.116,0;-3.5311,1.616,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.1651,.25,0;-4.0311,.75,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.6651,-.616,0;-4.5311,-.116,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.0311,-4.4461,0;-6.1651,-4.9462,0;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;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;
Duplicates	ChEBI187988_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187988_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187988_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187988_s0_p7.sdf