CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185223_s0_p7 (99878)

Formula C₂₂H₄₅NO₉P

MW 498.57

InChIKey ONWARSQATAXALA-HZUBZNJVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 80

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 27

Unbranched_Chain 13

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.9087

PSA 169.2

MR 128.932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -552.45828

PM7_Total_Energy_ev -6335.16106

PM7_Electronic_Energy_ev -56924.47827

PM7_Dipole_Debye 12.3806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.058

PM7_LUMO_Energy_ev 3.048

PM7_COSMO_Area_square_ang 532.15

PM7_COSMO_Volue_cubic_ang 635.81

PM7_Electron_Affinity_ev -3.048

PM7_Ionization_Energy_ev 6.058

PM7_Energy_Gap_ev 9.106

PM7_Global_Hardness_ev 4.553

PM7_Global_Softness_ev 0.21963540522732264

PM7_Chemical_Potential_ev -1.505

PM7_Electronigativity_ev 1.505

PM7_Back_Donation_Energy_ev -1.13825

PM7_Electrophilicity_ev 0.24873984186250825

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

SMILES C(=O)(C(COP(=O)([O-])OCC(COCC(CCCCCCCCCCCCC)OC)O)[NH3+])[O-]

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

InChI 1/C22H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h19-21,24H,3-18,23H2,1-2H3,(H,25,26)(H,27,28)/p-1/fC22H45NO9P/h23H/q-1

InChI_3D 1S/C22H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h19-21,24H,3-18,23H2,1-2H3,(H,25,26)(H,27,28)/p+1/t19-,20+,21+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,22,21,20,1,23,27,24,26,25,28,29,30,32,31,33/E:(25,26)(27,28)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;;s1s16;s15s17;s18s19;s20;d1;;s1;s22;;s3s21;s17s18;s16;s19;d25s28s31s32;s2;s2;s2;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;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s27;s23;/rC:;-10.634,-20.4186,0;-5.866,-8.1603,0;-10.134,-19.5526,0;-9.634,-18.6865,0;-9.134,-17.8205,0;-8.634,-16.9545,0;-8.134,-16.0885,0;-7.634,-15.2224,0;-7.134,-14.3564,0;-6.634,-13.4904,0;-6.134,-12.6244,0;-5.634,-11.7583,0;-5.134,-10.8923,0;-4.634,-10.0263,0;.366,-1.366,0;-3.634,-8.2942,0;-2.634,-6.5622,0;-1.634,-4.8301,0;-.5,-.866,0;-4.134,-9.1603,0;-2.134,-5.6962,0;-1.366,-.366,0;1,0,0;-1.5,-2.5981,0;-.5,.866,0;-3,-5.1962,0;.2321,-3.5981,0;-5,-8.6603,0;-3.134,-7.4282,0;-.134,-2.2321,0;-1.134,-3.9641,0;-.634,-3.0981,0;-11.067,-20.1686,0;-10.201,-20.6686,0;-10.884,-20.8516,0;-6.116,-8.5933,0;-5.616,-7.7272,0;-6.299,-7.9103,0;-9.701,-19.8026,0;-10.567,-19.3026,0;-9.201,-18.9365,0;-10.067,-18.4365,0;-8.701,-18.0705,0;-9.567,-17.5705,0;-9.067,-16.7045,0;-8.201,-17.2045,0;-8.567,-15.8385,0;-7.701,-16.3385,0;-8.067,-14.9724,0;-7.201,-15.4724,0;-7.567,-14.1064,0;-6.701,-14.6064,0;-7.067,-13.2404,0;-6.201,-13.7404,0;-6.567,-12.3744,0;-5.701,-12.8744,0;-6.067,-11.5083,0;-5.201,-12.0083,0;-5.567,-10.6423,0;-4.701,-11.1423,0;-5.067,-9.7763,0;-4.201,-10.2763,0;.799,-1.616,0;.616,-.933,0;-4.067,-8.0442,0;-3.201,-8.5442,0;-2.201,-6.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-1.201,-5.0801,0;-.75,-1.299,0;-3.701,-9.4103,0;-1.701,-5.9462,0;-1.616,-.799,0;-1.116,.067,0;-3.433,-5.4462,0;-1.799,-.116,0;

Duplicates ChEBI185223_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p7.sdf

Formula	C₂₂H₄₅NO₉P
MW	498.57
InChIKey	ONWARSQATAXALA-HZUBZNJVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	80
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	27
Unbranched_Chain	13
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.9087
PSA	169.2
MR	128.932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-552.45828
PM7_Total_Energy_ev	-6335.16106
PM7_Electronic_Energy_ev	-56924.47827
PM7_Dipole_Debye	12.3806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.058
PM7_LUMO_Energy_ev	3.048
PM7_COSMO_Area_square_ang	532.15
PM7_COSMO_Volue_cubic_ang	635.81
PM7_Electron_Affinity_ev	-3.048
PM7_Ionization_Energy_ev	6.058
PM7_Energy_Gap_ev	9.106
PM7_Global_Hardness_ev	4.553
PM7_Global_Softness_ev	0.21963540522732264
PM7_Chemical_Potential_ev	-1.505
PM7_Electronigativity_ev	1.505
PM7_Back_Donation_Energy_ev	-1.13825
PM7_Electrophilicity_ev	0.24873984186250825
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxypentadecoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC(COCC(CCCCCCCCCCCCC)OC)O)[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O)OC
InChI	1/C22H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h19-21,24H,3-18,23H2,1-2H3,(H,25,26)(H,27,28)/p-1/fC22H45NO9P/h23H/q-1
InChI_3D	1S/C22H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(29-2)17-30-15-19(24)16-31-33(27,28)32-18-21(23)22(25)26/h19-21,24H,3-18,23H2,1-2H3,(H,25,26)(H,27,28)/p+1/t19-,20+,21+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,19,17,16,22,21,20,1,23,27,24,26,25,28,29,30,32,31,33/E:(25,26)(27,28)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCN+OOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;;s1s16;s15s17;s18s19;s20;d1;;s1;s22;;s3s21;s17s18;s16;s19;d25s28s31s32;s2;s2;s2;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;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s27;s23;/rC:;-10.634,-20.4186,0;-5.866,-8.1603,0;-10.134,-19.5526,0;-9.634,-18.6865,0;-9.134,-17.8205,0;-8.634,-16.9545,0;-8.134,-16.0885,0;-7.634,-15.2224,0;-7.134,-14.3564,0;-6.634,-13.4904,0;-6.134,-12.6244,0;-5.634,-11.7583,0;-5.134,-10.8923,0;-4.634,-10.0263,0;.366,-1.366,0;-3.634,-8.2942,0;-2.634,-6.5622,0;-1.634,-4.8301,0;-.5,-.866,0;-4.134,-9.1603,0;-2.134,-5.6962,0;-1.366,-.366,0;1,0,0;-1.5,-2.5981,0;-.5,.866,0;-3,-5.1962,0;.2321,-3.5981,0;-5,-8.6603,0;-3.134,-7.4282,0;-.134,-2.2321,0;-1.134,-3.9641,0;-.634,-3.0981,0;-11.067,-20.1686,0;-10.201,-20.6686,0;-10.884,-20.8516,0;-6.116,-8.5933,0;-5.616,-7.7272,0;-6.299,-7.9103,0;-9.701,-19.8026,0;-10.567,-19.3026,0;-9.201,-18.9365,0;-10.067,-18.4365,0;-8.701,-18.0705,0;-9.567,-17.5705,0;-9.067,-16.7045,0;-8.201,-17.2045,0;-8.567,-15.8385,0;-7.701,-16.3385,0;-8.067,-14.9724,0;-7.201,-15.4724,0;-7.567,-14.1064,0;-6.701,-14.6064,0;-7.067,-13.2404,0;-6.201,-13.7404,0;-6.567,-12.3744,0;-5.701,-12.8744,0;-6.067,-11.5083,0;-5.201,-12.0083,0;-5.567,-10.6423,0;-4.701,-11.1423,0;-5.067,-9.7763,0;-4.201,-10.2763,0;.799,-1.616,0;.616,-.933,0;-4.067,-8.0442,0;-3.201,-8.5442,0;-2.201,-6.8122,0;-3.067,-6.3122,0;-2.067,-4.5801,0;-1.201,-5.0801,0;-.75,-1.299,0;-3.701,-9.4103,0;-1.701,-5.9462,0;-1.616,-.799,0;-1.116,.067,0;-3.433,-5.4462,0;-1.799,-.116,0;
Duplicates	ChEBI185223_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185223_s0_p7.sdf