CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186611_s0_p0 (101122)

Formula C₂₂H₄₆NO₉P

MW 499.58

InChIKey WXIBAJRNOKRURD-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 26

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 4.1817

PSA 167.58

MR 127.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -510.61669

PM7_Total_Energy_ev -6346.53789

PM7_Electronic_Energy_ev -63802.95805

PM7_Dipole_Debye 3.46723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.92

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 463.4

PM7_COSMO_Volue_cubic_ang 664.66

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.92

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.997895149133197

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-13-methyl-tetradecoxy]propoxy]phosphoryl]oxy-propanoic acid

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

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

InChI 1/C22H46NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h18-21,24H,4-17,23H2,1-3H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H46NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h18-21,24H,4-17,23H2,1-3H3,(H,25,26)(H,27,28)/t19-,20+,21+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,20,22,21,19,1,23,27,24,26,25,28,29,30,32,31,33/E:(1,2)(25,26)(27,28)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,20,22,21,19,1,23,27,26,24,28,25,29,30,32,31,33/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;;;;;s1s15;s2s3s13;s14s16;s17s18;s19;d1;;s1;s22;;s4s21;s16s17;s15;s18;d25s28s31s32;s2;s2;s2;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;s20;s21;s22;s23;s23;s26;s27;s28;/rC:;2.1603,-16.2583,0;3.5263,-15.8923,0;-3.134,-7.4282,0;-1.6699,-12.8923,0;-2.5359,-12.3923,0;-.8038,-13.3923,0;-3.4019,-11.8923,0;.0622,-13.8923,0;-2.9019,-11.0263,0;.9282,-14.3923,0;-2.4019,-10.1603,0;1.7942,-14.8923,0;-1.9019,-9.2942,0;.366,-1.366,0;-.9019,-7.5622,0;.0981,-5.8301,0;1.0981,-4.0981,0;-.5,-.866,0;2.6603,-15.3923,0;-1.4019,-8.4282,0;.5981,-4.9641,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;-.268,-4.4641,0;2.9641,-2.866,0;-2.268,-7.9282,0;-.4019,-6.6962,0;1.2321,-1.866,0;1.5981,-3.2321,0;2.0981,-2.366,0;2.5933,-16.5083,0;1.7272,-16.0083,0;1.9103,-16.6913,0;3.2763,-16.3253,0;3.7763,-15.4593,0;3.9593,-16.1423,0;-3.384,-7.8612,0;-2.884,-6.9952,0;-3.567,-7.1782,0;-1.9199,-13.3253,0;-1.4199,-12.4593,0;-2.7859,-12.8253,0;-2.2859,-11.9593,0;-1.0538,-13.8253,0;-.5538,-12.9593,0;-3.6519,-12.3253,0;-3.8349,-11.6423,0;-.1878,-14.3253,0;.3122,-13.4593,0;-3.3349,-10.7763,0;-2.4689,-11.2763,0;.6782,-14.8253,0;1.1782,-13.9593,0;-2.8349,-9.9103,0;-1.9689,-10.4103,0;1.5442,-15.3253,0;2.0442,-14.4593,0;-2.3349,-9.0442,0;-1.4689,-9.5442,0;.616,-.933,0;.116,-1.799,0;-1.3349,-7.3122,0;-.4689,-7.8122,0;.5311,-6.0801,0;-.3349,-5.5801,0;.6651,-3.8481,0;1.5311,-4.3481,0;-.75,-1.299,0;2.9103,-14.9593,0;-.9689,-8.6782,0;1.0311,-5.2141,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-.701,-4.7141,0;3.3971,-2.616,0;

Duplicates ChEBI186611_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p0.sdf

Formula	C₂₂H₄₆NO₉P
MW	499.58
InChIKey	WXIBAJRNOKRURD-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	26
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	4.1817
PSA	167.58
MR	127.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-510.61669
PM7_Total_Energy_ev	-6346.53789
PM7_Electronic_Energy_ev	-63802.95805
PM7_Dipole_Debye	3.46723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.92
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	463.4
PM7_COSMO_Volue_cubic_ang	664.66
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.92
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.997895149133197
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxy-13-methyl-tetradecoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCC(COCC(CCCCCCCCCCC(C)C)OC)O)N)O
Canonical_SMILES	CO[C@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)CCCCCCCCCCC(C)C
InChI	1/C22H46NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h18-21,24H,4-17,23H2,1-3H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H46NO9P/c1-18(2)12-10-8-6-4-5-7-9-11-13-20(29-3)16-30-14-19(24)15-31-33(27,28)32-17-21(23)22(25)26/h18-21,24H,4-17,23H2,1-3H3,(H,25,26)(H,27,28)/t19-,20+,21+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,20,22,21,19,1,23,27,24,26,25,28,29,30,32,31,33/E:(1,2)(25,26)(27,28)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,20,22,21,19,1,23,27,26,24,28,25,29,30,32,31,33/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;;;;;s1s15;s2s3s13;s14s16;s17s18;s19;d1;;s1;s22;;s4s21;s16s17;s15;s18;d25s28s31s32;s2;s2;s2;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;s20;s21;s22;s23;s23;s26;s27;s28;/rC:;2.1603,-16.2583,0;3.5263,-15.8923,0;-3.134,-7.4282,0;-1.6699,-12.8923,0;-2.5359,-12.3923,0;-.8038,-13.3923,0;-3.4019,-11.8923,0;.0622,-13.8923,0;-2.9019,-11.0263,0;.9282,-14.3923,0;-2.4019,-10.1603,0;1.7942,-14.8923,0;-1.9019,-9.2942,0;.366,-1.366,0;-.9019,-7.5622,0;.0981,-5.8301,0;1.0981,-4.0981,0;-.5,-.866,0;2.6603,-15.3923,0;-1.4019,-8.4282,0;.5981,-4.9641,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;-.268,-4.4641,0;2.9641,-2.866,0;-2.268,-7.9282,0;-.4019,-6.6962,0;1.2321,-1.866,0;1.5981,-3.2321,0;2.0981,-2.366,0;2.5933,-16.5083,0;1.7272,-16.0083,0;1.9103,-16.6913,0;3.2763,-16.3253,0;3.7763,-15.4593,0;3.9593,-16.1423,0;-3.384,-7.8612,0;-2.884,-6.9952,0;-3.567,-7.1782,0;-1.9199,-13.3253,0;-1.4199,-12.4593,0;-2.7859,-12.8253,0;-2.2859,-11.9593,0;-1.0538,-13.8253,0;-.5538,-12.9593,0;-3.6519,-12.3253,0;-3.8349,-11.6423,0;-.1878,-14.3253,0;.3122,-13.4593,0;-3.3349,-10.7763,0;-2.4689,-11.2763,0;.6782,-14.8253,0;1.1782,-13.9593,0;-2.8349,-9.9103,0;-1.9689,-10.4103,0;1.5442,-15.3253,0;2.0442,-14.4593,0;-2.3349,-9.0442,0;-1.4689,-9.5442,0;.616,-.933,0;.116,-1.799,0;-1.3349,-7.3122,0;-.4689,-7.8122,0;.5311,-6.0801,0;-.3349,-5.5801,0;.6651,-3.8481,0;1.5311,-4.3481,0;-.75,-1.299,0;2.9103,-14.9593,0;-.9689,-8.6782,0;1.0311,-5.2141,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-.701,-4.7141,0;3.3971,-2.616,0;
Duplicates	ChEBI186611_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186611_s0_p0.sdf