CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187195_s0_p0 (101638)

Formula C₃₄H₆₂NO₁₂P

MW 707.84

InChIKey VAEWMEWEXYIQLV-DHZUSWRQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 39

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.44

logP 7.0152

PSA 218.79

MR 185.484

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -663.39739

PM7_Total_Energy_ev -8923.47576

PM7_Electronic_Energy_ev -107557.29251

PM7_Dipole_Debye 3.70335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 644.29

PM7_COSMO_Volue_cubic_ang 940.85

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -5.4855

PM7_Electronigativity_ev 5.4855

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 3.2839365109680236

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{E},9~{R})-9-hydroxy-12-oxo-dodec-10-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O)C=O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C34H62NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-32(38)44-26-30(27-45-48(42,43)46-28-31(35)34(40)41)47-33(39)24-19-16-13-14-17-21-29(37)22-20-25-36/h20,22,25,29-31,37H,2-19,21,23-24,26-28,35H2,1H3,(H,40,41)(H,42,43)/f/h40,42H

InChI_3D 1S/C34H62NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-32(38)44-26-30(27-45-48(42,43)46-28-31(35)34(40)41)47-33(39)24-19-16-13-14-17-21-29(37)22-20-25-36/h20,22,25,29-31,37H,2-19,21,23-24,26-28,35H2,1H3,(H,40,41)(H,42,43)/b22-20+/t29-,30-,31+/m1/s1

AuxInfo 1/1/N:7,10,13,16,19,21,23,25,24,22,20,17,18,26,14,15,27,11,12,1,28,2,8,9,3,30,31,29,32,34,33,4,5,6,35,36,42,37,38,39,41,40,43,44,47,46,45,48/E:(40,41)(42,43)/F:7,10,13,16,19,21,23,25,24,22,20,17,18,26,14,15,27,11,12,1,28,2,8,9,3,30,31,29,32,34,33,4,5,6,35,36,42,37,38,41,39,43,40,44,47,46,45,48/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23s24;s18;s26;s27;;;;s2s28;s6s29;s30s31;s33;d3;d4;d5;d6;;s6;s32;;s4s30;s5s34;s29;s31;d40s43s46s47;s1;s2;s3;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;s33;s34;s35;s35;s41;s42;s43;/rC:;-.5,-.866,0;-.5,.866,0;3.768,-11.5263,0;4,-8.6603,0;7.4641,-4.9282,0;-9.2224,-19.0263,0;2.9019,-12.0263,0;3.5,-7.7942,0;-8.3564,-18.5263,0;2.0359,-12.5263,0;3,-6.9282,0;-7.4904,-18.0263,0;1.1699,-13.0263,0;2.5,-6.0622,0;-6.6244,-17.5263,0;.3038,-13.5263,0;2,-5.1962,0;-5.7583,-17.0263,0;-.5622,-14.0263,0;-4.8923,-16.5263,0;-1.4282,-14.5263,0;-4.0263,-16.0263,0;-2.2942,-15.0263,0;-3.1603,-15.5263,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;7.0981,-6.2942,0;4.634,-10.0263,0;6.366,-9.0263,0;0,-1.7321,0;6.5981,-5.4282,0;5.5,-9.5263,0;6.0981,-4.5622,0;-1.5,.866,0;4.634,-12.0263,0;3.5,-9.5263,0;7.4641,-3.9282,0;8.9641,-7.5263,0;8.3301,-5.4282,0;.866,-1.2321,0;8.5981,-8.8923,0;3.7679,-10.5263,0;5,-8.6603,0;7.5981,-7.1603,0;7.2321,-8.5263,0;8.0981,-8.0263,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-9.4724,-18.5933,0;-8.9724,-19.4593,0;-9.6554,-19.2763,0;3.1519,-12.4593,0;2.6519,-11.5933,0;3.067,-8.0442,0;3.933,-7.5442,0;-8.1064,-18.9593,0;-8.6064,-18.0933,0;2.2859,-12.9593,0;1.7859,-12.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.2404,-18.4593,0;-7.7404,-17.5933,0;1.4199,-13.4593,0;.9199,-12.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-6.3744,-17.9593,0;-6.8744,-17.0933,0;.5538,-13.9593,0;.0538,-13.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;-5.5083,-17.4593,0;-6.0083,-16.5933,0;-.3122,-14.4593,0;-.8122,-13.5933,0;-4.6423,-16.9593,0;-5.1423,-16.0933,0;-1.1782,-14.9593,0;-1.6782,-14.0933,0;-3.7763,-16.4593,0;-4.2763,-15.5933,0;-2.0442,-15.4593,0;-2.5442,-14.5933,0;-2.9103,-15.9593,0;-3.4103,-15.0933,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;7.5311,-6.0442,0;6.6651,-6.5442,0;4.884,-10.4593,0;4.384,-9.5933,0;6.116,-8.5933,0;6.616,-9.4593,0;-.433,-1.9821,0;6.1651,-5.6782,0;5.75,-9.9593,0;6.3481,-4.1292,0;5.5981,-4.5622,0;8.7631,-5.1782,0;1.299,-1.4821,0;9.0981,-8.8923,0;

Duplicates ChEBI187195_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187195_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187195_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187195_s0_p0.sdf

Formula	C₃₄H₆₂NO₁₂P
MW	707.84
InChIKey	VAEWMEWEXYIQLV-DHZUSWRQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	39
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.44
logP	7.0152
PSA	218.79
MR	185.484
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-663.39739
PM7_Total_Energy_ev	-8923.47576
PM7_Electronic_Energy_ev	-107557.29251
PM7_Dipole_Debye	3.70335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	644.29
PM7_COSMO_Volue_cubic_ang	940.85
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-5.4855
PM7_Electronigativity_ev	5.4855
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	3.2839365109680236
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{E},9~{R})-9-hydroxy-12-oxo-dodec-10-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C34H62NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-32(38)44-26-30(27-45-48(42,43)46-28-31(35)34(40)41)47-33(39)24-19-16-13-14-17-21-29(37)22-20-25-36/h20,22,25,29-31,37H,2-19,21,23-24,26-28,35H2,1H3,(H,40,41)(H,42,43)/f/h40,42H
InChI_3D	1S/C34H62NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-32(38)44-26-30(27-45-48(42,43)46-28-31(35)34(40)41)47-33(39)24-19-16-13-14-17-21-29(37)22-20-25-36/h20,22,25,29-31,37H,2-19,21,23-24,26-28,35H2,1H3,(H,40,41)(H,42,43)/b22-20+/t29-,30-,31+/m1/s1
AuxInfo	1/1/N:7,10,13,16,19,21,23,25,24,22,20,17,18,26,14,15,27,11,12,1,28,2,8,9,3,30,31,29,32,34,33,4,5,6,35,36,42,37,38,39,41,40,43,44,47,46,45,48/E:(40,41)(42,43)/F:7,10,13,16,19,21,23,25,24,22,20,17,18,26,14,15,27,11,12,1,28,2,8,9,3,30,31,29,32,34,33,4,5,6,35,36,42,37,38,41,39,43,40,44,47,46,45,48/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23s24;s18;s26;s27;;;;s2s28;s6s29;s30s31;s33;d3;d4;d5;d6;;s6;s32;;s4s30;s5s34;s29;s31;d40s43s46s47;s1;s2;s3;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;s33;s34;s35;s35;s41;s42;s43;/rC:;-.5,-.866,0;-.5,.866,0;3.768,-11.5263,0;4,-8.6603,0;7.4641,-4.9282,0;-9.2224,-19.0263,0;2.9019,-12.0263,0;3.5,-7.7942,0;-8.3564,-18.5263,0;2.0359,-12.5263,0;3,-6.9282,0;-7.4904,-18.0263,0;1.1699,-13.0263,0;2.5,-6.0622,0;-6.6244,-17.5263,0;.3038,-13.5263,0;2,-5.1962,0;-5.7583,-17.0263,0;-.5622,-14.0263,0;-4.8923,-16.5263,0;-1.4282,-14.5263,0;-4.0263,-16.0263,0;-2.2942,-15.0263,0;-3.1603,-15.5263,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;7.0981,-6.2942,0;4.634,-10.0263,0;6.366,-9.0263,0;0,-1.7321,0;6.5981,-5.4282,0;5.5,-9.5263,0;6.0981,-4.5622,0;-1.5,.866,0;4.634,-12.0263,0;3.5,-9.5263,0;7.4641,-3.9282,0;8.9641,-7.5263,0;8.3301,-5.4282,0;.866,-1.2321,0;8.5981,-8.8923,0;3.7679,-10.5263,0;5,-8.6603,0;7.5981,-7.1603,0;7.2321,-8.5263,0;8.0981,-8.0263,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-9.4724,-18.5933,0;-8.9724,-19.4593,0;-9.6554,-19.2763,0;3.1519,-12.4593,0;2.6519,-11.5933,0;3.067,-8.0442,0;3.933,-7.5442,0;-8.1064,-18.9593,0;-8.6064,-18.0933,0;2.2859,-12.9593,0;1.7859,-12.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.2404,-18.4593,0;-7.7404,-17.5933,0;1.4199,-13.4593,0;.9199,-12.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-6.3744,-17.9593,0;-6.8744,-17.0933,0;.5538,-13.9593,0;.0538,-13.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;-5.5083,-17.4593,0;-6.0083,-16.5933,0;-.3122,-14.4593,0;-.8122,-13.5933,0;-4.6423,-16.9593,0;-5.1423,-16.0933,0;-1.1782,-14.9593,0;-1.6782,-14.0933,0;-3.7763,-16.4593,0;-4.2763,-15.5933,0;-2.0442,-15.4593,0;-2.5442,-14.5933,0;-2.9103,-15.9593,0;-3.4103,-15.0933,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;7.5311,-6.0442,0;6.6651,-6.5442,0;4.884,-10.4593,0;4.384,-9.5933,0;6.116,-8.5933,0;6.616,-9.4593,0;-.433,-1.9821,0;6.1651,-5.6782,0;5.75,-9.9593,0;6.3481,-4.1292,0;5.5981,-4.5622,0;8.7631,-5.1782,0;1.299,-1.4821,0;9.0981,-8.8923,0;
Duplicates	ChEBI187195_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187195_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187195_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187195_s0_p0.sdf