CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186922_s0_p7 (101398)

Formula C₃₀H₅₃NO₁₁P

MW 634.72

InChIKey HBDOLRKWTNOIOD-GHOOIIOONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 98

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 34

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.75

logP 4.6363

PSA 203.34

MR 166.84

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -650.12586

PM7_Total_Energy_ev -8017.01296

PM7_Electronic_Energy_ev -91008.9117

PM7_Dipole_Debye 9.86992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.989

PM7_LUMO_Energy_ev 2.839

PM7_COSMO_Area_square_ang 574.61

PM7_COSMO_Volue_cubic_ang 819.95

PM7_Electron_Affinity_ev -2.839

PM7_Ionization_Energy_ev 5.989

PM7_Energy_Gap_ev 8.828

PM7_Global_Hardness_ev 4.414

PM7_Global_Softness_ev 0.22655188038060717

PM7_Chemical_Potential_ev -1.575

PM7_Electronigativity_ev 1.575

PM7_Back_Donation_Energy_ev -1.1035

PM7_Electrophilicity_ev 0.2809951291345718

OPENEYE_Name (~{E},4~{R})-7-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoate

SMILES C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+])O)C(=O)[O-]

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OCC[NH3+])O

InChI 1/C30H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,26-27,32H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/p-1/fC30H53NO11P/h31H/q-1

InChI_3D 1S/C30H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,26-27,32H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/p+1/b10-9-,20-18+/t26-,27+/m0/s1

AuxInfo 1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,11,2,17,1,12,25,26,27,28,29,30,5,6,7,31,37,32,36,33,34,35,38,39,41,42,40,43/E:(33,34)(37,38)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;;s25;;;s2s17;s27s28;s25;d5;d6;d7;;s5;s29;;s6s27;s7s30;s26;s28;d35s38s41s42;s1;s2;s3;s4;s8;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;s30;s31;s31;s37;s31;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;8.1962,-2.1962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;9.0622,-1.6962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;5.0981,-2.8301,0;0,1.7321,0;-.866,-2.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;8.4462,-2.6292,0;7.9462,-1.7631,0;7.5801,-3.1292,0;7.0801,-2.2631,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.25,-5.6292,0;9.3122,-2.1292,0;8.8122,-1.2631,0;-1.299,-1.9821,0;9.4952,-1.4462,0;

Duplicates ChEBI186922_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p7.sdf

Formula	C₃₀H₅₃NO₁₁P
MW	634.72
InChIKey	HBDOLRKWTNOIOD-GHOOIIOONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	98
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	34
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.75
logP	4.6363
PSA	203.34
MR	166.84
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-650.12586
PM7_Total_Energy_ev	-8017.01296
PM7_Electronic_Energy_ev	-91008.9117
PM7_Dipole_Debye	9.86992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.989
PM7_LUMO_Energy_ev	2.839
PM7_COSMO_Area_square_ang	574.61
PM7_COSMO_Volue_cubic_ang	819.95
PM7_Electron_Affinity_ev	-2.839
PM7_Ionization_Energy_ev	5.989
PM7_Energy_Gap_ev	8.828
PM7_Global_Hardness_ev	4.414
PM7_Global_Softness_ev	0.22655188038060717
PM7_Chemical_Potential_ev	-1.575
PM7_Electronigativity_ev	1.575
PM7_Back_Donation_Energy_ev	-1.1035
PM7_Electrophilicity_ev	0.2809951291345718
OPENEYE_Name	(~{E},4~{R})-7-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoate
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+])O)C(=O)[O-]
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C30H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,26-27,32H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/p-1/fC30H53NO11P/h31H/q-1
InChI_3D	1S/C30H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,26-27,32H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/p+1/b10-9-,20-18+/t26-,27+/m0/s1
AuxInfo	1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,11,2,17,1,12,25,26,27,28,29,30,5,6,7,31,37,32,36,33,34,35,38,39,41,42,40,43/E:(33,34)(37,38)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;;s25;;;s2s17;s27s28;s25;d5;d6;d7;;s5;s29;;s6s27;s7s30;s26;s28;d35s38s41s42;s1;s2;s3;s4;s8;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;s30;s31;s31;s37;s31;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;8.1962,-2.1962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;9.0622,-1.6962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;5.0981,-2.8301,0;0,1.7321,0;-.866,-2.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;8.4462,-2.6292,0;7.9462,-1.7631,0;7.5801,-3.1292,0;7.0801,-2.2631,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.25,-5.6292,0;9.3122,-2.1292,0;8.8122,-1.2631,0;-1.299,-1.9821,0;9.4952,-1.4462,0;
Duplicates	ChEBI186922_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p7.sdf