CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189566_s0_p0 (103766)

Formula C₃₄H₆₈NO₉P

MW 665.89

InChIKey QKISPFFHFYCBQG-WUPVYKDLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 38

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.52

logP 9.5628

PSA 164.42

MR 184.397

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -581.94989

PM7_Total_Energy_ev -8119.80933

PM7_Electronic_Energy_ev -91533.44117

PM7_Dipole_Debye 2.93025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.013

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 690.91

PM7_COSMO_Volue_cubic_ang 931.64

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 10.013

PM7_Energy_Gap_ev 9.486

PM7_Global_Hardness_ev 4.743

PM7_Global_Softness_ev 0.2108370229812355

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -1.18575

PM7_Electrophilicity_ev 2.9277777777777776

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-dodecanoyloxy-3-hexadecoxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C34H68NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h31-32H,3-30,35H2,1-2H3,(H,37,38)(H,39,40)/f/h37,39H

InChI_3D 1S/C34H68NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h31-32H,3-30,35H2,1-2H3,(H,37,38)(H,39,40)/t31-,32+/m1/s1

AuxInfo 1/1/N:4,3,7,6,10,9,13,12,16,15,19,18,20,21,22,23,24,17,25,14,26,11,27,8,28,5,29,31,32,30,34,33,1,2,35,36,37,39,38,40,42,44,43,41,45/E:(37,38)(39,40)/F:4,3,7,6,10,9,13,12,16,15,19,18,20,21,22,23,24,17,25,14,26,11,27,8,28,5,29,31,32,30,34,33,1,2,35,36,39,37,40,38,42,44,43,41,45/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;;;;s2s30;s31s32;s33;d1;d2;;s2;;s1s34;s29s31;s30;s32;d38s40s43s44;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;s34;s35;s35;s39;s40;/rC:;-3.2321,.134,0;-5.5,-9.5263,0;15.5885,-7.2679,0;-.5,-.866,0;-5,-8.6603,0;14.7224,-6.7679,0;-1,-1.7321,0;-4.5,-7.7942,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-4,-6.9282,0;12.9904,-5.7679,0;-2,-3.4641,0;-3.5,-6.0622,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-3,-5.1962,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;-4.0981,.634,0;0,1.7321,0;-4.5981,-.232,0;1,0,0;-3.2321,-.866,0;-3.4641,3.7321,0;-2.366,.634,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;14.9724,-6.3349,0;14.4724,-7.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;13.2404,-5.3349,0;12.7404,-6.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;11.5083,-4.3349,0;11.0083,-5.201,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-4.5311,.884,0;.25,2.1651,0;-4.3481,-.6651,0;-5.0981,-.232,0;-1.933,.384,0;-2.3481,4.5311,0;

Duplicates ChEBI189566_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189566_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189566_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189566_s0_p0.sdf

Formula	C₃₄H₆₈NO₉P
MW	665.89
InChIKey	QKISPFFHFYCBQG-WUPVYKDLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	38
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.52
logP	9.5628
PSA	164.42
MR	184.397
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-581.94989
PM7_Total_Energy_ev	-8119.80933
PM7_Electronic_Energy_ev	-91533.44117
PM7_Dipole_Debye	2.93025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.013
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	690.91
PM7_COSMO_Volue_cubic_ang	931.64
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	10.013
PM7_Energy_Gap_ev	9.486
PM7_Global_Hardness_ev	4.743
PM7_Global_Softness_ev	0.2108370229812355
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-1.18575
PM7_Electrophilicity_ev	2.9277777777777776
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-dodecanoyloxy-3-hexadecoxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C34H68NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h31-32H,3-30,35H2,1-2H3,(H,37,38)(H,39,40)/f/h37,39H
InChI_3D	1S/C34H68NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h31-32H,3-30,35H2,1-2H3,(H,37,38)(H,39,40)/t31-,32+/m1/s1
AuxInfo	1/1/N:4,3,7,6,10,9,13,12,16,15,19,18,20,21,22,23,24,17,25,14,26,11,27,8,28,5,29,31,32,30,34,33,1,2,35,36,37,39,38,40,42,44,43,41,45/E:(37,38)(39,40)/F:4,3,7,6,10,9,13,12,16,15,19,18,20,21,22,23,24,17,25,14,26,11,27,8,28,5,29,31,32,30,34,33,1,2,35,36,39,37,40,38,42,44,43,41,45/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;;;;s2s30;s31s32;s33;d1;d2;;s2;;s1s34;s29s31;s30;s32;d38s40s43s44;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;s34;s35;s35;s39;s40;/rC:;-3.2321,.134,0;-5.5,-9.5263,0;15.5885,-7.2679,0;-.5,-.866,0;-5,-8.6603,0;14.7224,-6.7679,0;-1,-1.7321,0;-4.5,-7.7942,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-4,-6.9282,0;12.9904,-5.7679,0;-2,-3.4641,0;-3.5,-6.0622,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-3,-5.1962,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;-4.0981,.634,0;0,1.7321,0;-4.5981,-.232,0;1,0,0;-3.2321,-.866,0;-3.4641,3.7321,0;-2.366,.634,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;14.9724,-6.3349,0;14.4724,-7.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;13.2404,-5.3349,0;12.7404,-6.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;11.5083,-4.3349,0;11.0083,-5.201,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-4.5311,.884,0;.25,2.1651,0;-4.3481,-.6651,0;-5.0981,-.232,0;-1.933,.384,0;-2.3481,4.5311,0;
Duplicates	ChEBI189566_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189566_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189566_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189566_s0_p0.sdf