CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178473_s0_p0 (94610)

Formula C₁₈H₃₆NO₉P

MW 441.46

InChIKey OBMNLLRGDUINGE-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 23

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 3.0572

PSA 175.42

MR 107.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -505.94824

PM7_Total_Energy_ev -5720.9716

PM7_Electronic_Energy_ev -49019.25013

PM7_Dipole_Debye 3.32346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 446.95

PM7_COSMO_Volue_cubic_ang 557.86

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 9.508

PM7_Global_Hardness_ev 4.754

PM7_Global_Softness_ev 0.2103491796381994

PM7_Chemical_Potential_ev -5.414

PM7_Electronigativity_ev 5.414

PM7_Back_Donation_Energy_ev -1.1885

PM7_Electrophilicity_ev 3.0828140513252

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

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

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

InChI 1/C18H36NO9P/c1-2-3-4-5-6-7-8-9-10-11-17(21)26-12-15(20)13-27-29(24,25)28-14-16(19)18(22)23/h15-16,20H,2-14,19H2,1H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C18H36NO9P/c1-2-3-4-5-6-7-8-9-10-11-17(21)26-12-15(20)13-27-29(24,25)28-14-16(19)18(22)23/h15-16,20H,2-14,19H2,1H3,(H,22,23)(H,24,25)/t15-,16+/m1/s1

AuxInfo 1/1/N:3,5,7,9,11,13,12,10,8,6,4,15,16,14,18,17,1,2,19,24,20,21,23,22,25,26,28,27,29/E:(22,23)(24,25)/F:3,5,7,9,11,13,12,10,8,6,4,15,16,14,18,17,1,2,19,24,20,23,21,25,22,26,28,27,29/rA:65cCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;;;;s2s14;s15s16;s17;d1;d2;;s2;s18;;s1s15;s14;s16;d22s25s27s28;s3;s3;s3;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;s18;s19;s19;s23;s24;s25;/rC:;-1.0981,5.8301,0;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-2.0981,5.8301,0;2.5,6.0622,0;-.5981,4.9641,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.3481,7.1292,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;-.8481,4.5311,0;-.799,2.8481,0;3.299,4.9462,0;

Duplicates ChEBI178473_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178473_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178473_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178473_s0_p0.sdf

Formula	C₁₈H₃₆NO₉P
MW	441.46
InChIKey	OBMNLLRGDUINGE-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	23
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	3.0572
PSA	175.42
MR	107.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-505.94824
PM7_Total_Energy_ev	-5720.9716
PM7_Electronic_Energy_ev	-49019.25013
PM7_Dipole_Debye	3.32346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	446.95
PM7_COSMO_Volue_cubic_ang	557.86
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	9.508
PM7_Global_Hardness_ev	4.754
PM7_Global_Softness_ev	0.2103491796381994
PM7_Chemical_Potential_ev	-5.414
PM7_Electronigativity_ev	5.414
PM7_Back_Donation_Energy_ev	-1.1885
PM7_Electrophilicity_ev	3.0828140513252
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-dodecanoyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)O
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O
InChI	1/C18H36NO9P/c1-2-3-4-5-6-7-8-9-10-11-17(21)26-12-15(20)13-27-29(24,25)28-14-16(19)18(22)23/h15-16,20H,2-14,19H2,1H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C18H36NO9P/c1-2-3-4-5-6-7-8-9-10-11-17(21)26-12-15(20)13-27-29(24,25)28-14-16(19)18(22)23/h15-16,20H,2-14,19H2,1H3,(H,22,23)(H,24,25)/t15-,16+/m1/s1
AuxInfo	1/1/N:3,5,7,9,11,13,12,10,8,6,4,15,16,14,18,17,1,2,19,24,20,21,23,22,25,26,28,27,29/E:(22,23)(24,25)/F:3,5,7,9,11,13,12,10,8,6,4,15,16,14,18,17,1,2,19,24,20,23,21,25,22,26,28,27,29/rA:65cCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;;;;s2s14;s15s16;s17;d1;d2;;s2;s18;;s1s15;s14;s16;d22s25s27s28;s3;s3;s3;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;s18;s19;s19;s23;s24;s25;/rC:;-1.0981,5.8301,0;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-2.0981,5.8301,0;2.5,6.0622,0;-.5981,4.9641,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.3481,7.1292,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;-.8481,4.5311,0;-.799,2.8481,0;3.299,4.9462,0;
Duplicates	ChEBI178473_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178473_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178473_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178473_s0_p0.sdf