CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189967_s0_p7 (104074)

Formula C₄₃H₇₁NO₁₂P

MW 825.01

InChIKey VAQMLCBSNHZPCQ-BMAYDNSPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 130

Number_Heavy_Atoms 57

Number_Rings 2

Number_Bonds 131

Rotat_Bonds 38

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.66

logP 9.0133

PSA 209.39

MR 224.962

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -708.72777

PM7_Total_Energy_ev -10153.10769

PM7_Electronic_Energy_ev -135553.55882

PM7_Dipole_Debye 23.95345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.24

PM7_LUMO_Energy_ev 2.267

PM7_COSMO_Area_square_ang 734.54

PM7_COSMO_Volue_cubic_ang 1089.03

PM7_Electron_Affinity_ev -2.267

PM7_Ionization_Energy_ev 6.24

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -1.9865

PM7_Electronigativity_ev 1.9865

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 0.46387472081814973

OPENEYE_Name (2~{R})-2-azaniumyl-3-[[(2~{S})-3-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]-2-[11-(3-methyl-5-propyl-2-furyl)undecanoyloxy]propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES c1c(c(oc1CCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C

Canonical_SMILES CCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)C

InChI 1/C43H72NO12P/c1-6-22-35-28-32(3)38(54-35)24-18-14-10-8-9-11-17-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-16-13-12-15-19-25-40-34(5)33(4)39(56-40)23-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50)/p-1/fC43H71NO12P/h44H/q-1

InChI_3D 1S/C43H72NO12P/c1-6-22-35-28-32(3)38(54-35)24-18-14-10-8-9-11-17-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-16-13-12-15-19-25-40-34(5)33(4)39(56-40)23-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50)/p+1/t36-,37+/m0/s1

AuxInfo 1/1/N:15,16,12,13,14,23,24,37,38,33,36,34,35,29,30,31,32,25,26,27,28,17,19,18,20,21,22,1,40,41,39,2,3,4,5,43,42,6,7,8,9,10,11,44,45,46,47,51,48,52,53,56,55,49,54,50,57/E:(47,48)(49,50)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16s19;s18;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31s34;s32;s33;s36s37;;;;s11s39;s40s41;s42;d9;d10;d11;;s5s6;s7s8;s11;;s9s40;s10s43;s39;s41;d48s52s55s56;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s44;s44;/rC:;1.0015,0,0;22.9601,2.836,0;22.1482,2.2496,0;-.3065,.9518,0;1.3133,.9518,0;22.6513,3.7871,0;21.3382,2.8386,0;12.7748,.0695,0;10.4921,1.818,0;4.113,-.7703,0;1.5883,-.8097,0;23.9107,2.5256,0;22.1466,1.2496,0;-3.1601,1.8777,0;24.4224,6.2084,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.2417,4.5942,0;20.3867,2.531,0;13.7262,.3772,0;10.1844,2.7695,0;-2.2089,1.5691,0;23.832,5.4013,0;3.2163,1.5672,0;19.4352,2.2233,0;14.6777,.6848,0;9.8767,3.721,0;4.1678,1.8749,0;18.4837,1.9156,0;15.6292,.9925,0;8.9252,3.4133,0;5.1193,2.1825,0;17.5322,1.6079,0;16.5807,1.3002,0;7.9737,3.1056,0;6.0707,2.4902,0;7.0222,2.7979,0;5.3721,-1.4141,0;11.0811,.432,0;9.1781,-.1834,0;4.4206,-1.7218,0;10.1296,.1243,0;3.4692,-2.0295,0;12.5655,-.9084,0;11.4699,1.6087,0;4.7831,-.0281,0;6.9674,.1527,0;.5008,1.5426,0;21.6509,3.7933,0;3.1351,-.5611,0;7.5828,-1.7503,0;12.0326,.7397,0;9.8219,1.0758,0;6.3236,-1.1065,0;8.2266,-.4911,0;7.2751,-.7988,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;23.7555,2.0503,0;24.0659,3.0009,0;24.386,2.3704,0;21.6466,1.2504,0;22.6466,1.2488,0;22.1458,.7496,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;24.826,5.9132,0;24.0189,6.5036,0;24.7176,6.612,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;23.6452,4.299,0;22.8381,4.8894,0;20.2328,3.0067,0;20.5405,2.0552,0;13.8801,-.0986,0;13.5724,.8529,0;10.6601,2.9233,0;9.7086,2.6156,0;-2.0546,2.0446,0;-2.3632,1.0935,0;23.4285,5.6965,0;24.2356,5.1061,0;3.3701,1.0914,0;3.0624,2.0429,0;19.2813,2.699,0;19.589,1.7475,0;14.8316,.2091,0;14.5239,1.1606,0;9.7229,4.1967,0;10.3524,3.8748,0;4.3216,1.3991,0;4.0139,2.3506,0;18.3298,2.3913,0;18.6375,1.4398,0;15.7831,.5168,0;15.4754,1.4683,0;8.7714,3.889,0;9.0791,2.9375,0;5.2731,1.7068,0;4.9654,2.6583,0;17.3784,2.0836,0;17.686,1.1322,0;16.7346,.8245,0;16.4269,1.776,0;7.8199,3.5813,0;8.1276,2.6298,0;6.2246,2.0145,0;5.9169,2.966,0;6.8684,3.2736,0;7.1761,2.3222,0;5.2183,-.9384,0;5.526,-1.8899,0;11.2349,-.0438,0;10.9272,.9077,0;9.0242,.2923,0;9.3319,-.6591,0;4.5745,-2.1976,0;10.2834,-.3515,0;3.623,-2.5053,0;3.3153,-1.5538,0;2.9934,-2.1833,0;

Duplicates ChEBI189967_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189967_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189967_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189967_s0_p7.sdf

Formula	C₄₃H₇₁NO₁₂P
MW	825.01
InChIKey	VAQMLCBSNHZPCQ-BMAYDNSPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	130
Number_Heavy_Atoms	57
Number_Rings	2
Number_Bonds	131
Rotat_Bonds	38
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.66
logP	9.0133
PSA	209.39
MR	224.962
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-708.72777
PM7_Total_Energy_ev	-10153.10769
PM7_Electronic_Energy_ev	-135553.55882
PM7_Dipole_Debye	23.95345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.24
PM7_LUMO_Energy_ev	2.267
PM7_COSMO_Area_square_ang	734.54
PM7_COSMO_Volue_cubic_ang	1089.03
PM7_Electron_Affinity_ev	-2.267
PM7_Ionization_Energy_ev	6.24
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-1.9865
PM7_Electronigativity_ev	1.9865
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	0.46387472081814973
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[[(2~{S})-3-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]-2-[11-(3-methyl-5-propyl-2-furyl)undecanoyloxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	c1c(c(oc1CCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C
Canonical_SMILES	CCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)C
InChI	1/C43H72NO12P/c1-6-22-35-28-32(3)38(54-35)24-18-14-10-8-9-11-17-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-16-13-12-15-19-25-40-34(5)33(4)39(56-40)23-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50)/p-1/fC43H71NO12P/h44H/q-1
InChI_3D	1S/C43H72NO12P/c1-6-22-35-28-32(3)38(54-35)24-18-14-10-8-9-11-17-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-16-13-12-15-19-25-40-34(5)33(4)39(56-40)23-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50)/p+1/t36-,37+/m0/s1
AuxInfo	1/1/N:15,16,12,13,14,23,24,37,38,33,36,34,35,29,30,31,32,25,26,27,28,17,19,18,20,21,22,1,40,41,39,2,3,4,5,43,42,6,7,8,9,10,11,44,45,46,47,51,48,52,53,56,55,49,54,50,57/E:(47,48)(49,50)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16s19;s18;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31s34;s32;s33;s36s37;;;;s11s39;s40s41;s42;d9;d10;d11;;s5s6;s7s8;s11;;s9s40;s10s43;s39;s41;d48s52s55s56;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s44;s44;/rC:;1.0015,0,0;22.9601,2.836,0;22.1482,2.2496,0;-.3065,.9518,0;1.3133,.9518,0;22.6513,3.7871,0;21.3382,2.8386,0;12.7748,.0695,0;10.4921,1.818,0;4.113,-.7703,0;1.5883,-.8097,0;23.9107,2.5256,0;22.1466,1.2496,0;-3.1601,1.8777,0;24.4224,6.2084,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.2417,4.5942,0;20.3867,2.531,0;13.7262,.3772,0;10.1844,2.7695,0;-2.2089,1.5691,0;23.832,5.4013,0;3.2163,1.5672,0;19.4352,2.2233,0;14.6777,.6848,0;9.8767,3.721,0;4.1678,1.8749,0;18.4837,1.9156,0;15.6292,.9925,0;8.9252,3.4133,0;5.1193,2.1825,0;17.5322,1.6079,0;16.5807,1.3002,0;7.9737,3.1056,0;6.0707,2.4902,0;7.0222,2.7979,0;5.3721,-1.4141,0;11.0811,.432,0;9.1781,-.1834,0;4.4206,-1.7218,0;10.1296,.1243,0;3.4692,-2.0295,0;12.5655,-.9084,0;11.4699,1.6087,0;4.7831,-.0281,0;6.9674,.1527,0;.5008,1.5426,0;21.6509,3.7933,0;3.1351,-.5611,0;7.5828,-1.7503,0;12.0326,.7397,0;9.8219,1.0758,0;6.3236,-1.1065,0;8.2266,-.4911,0;7.2751,-.7988,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;23.7555,2.0503,0;24.0659,3.0009,0;24.386,2.3704,0;21.6466,1.2504,0;22.6466,1.2488,0;22.1458,.7496,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;24.826,5.9132,0;24.0189,6.5036,0;24.7176,6.612,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;23.6452,4.299,0;22.8381,4.8894,0;20.2328,3.0067,0;20.5405,2.0552,0;13.8801,-.0986,0;13.5724,.8529,0;10.6601,2.9233,0;9.7086,2.6156,0;-2.0546,2.0446,0;-2.3632,1.0935,0;23.4285,5.6965,0;24.2356,5.1061,0;3.3701,1.0914,0;3.0624,2.0429,0;19.2813,2.699,0;19.589,1.7475,0;14.8316,.2091,0;14.5239,1.1606,0;9.7229,4.1967,0;10.3524,3.8748,0;4.3216,1.3991,0;4.0139,2.3506,0;18.3298,2.3913,0;18.6375,1.4398,0;15.7831,.5168,0;15.4754,1.4683,0;8.7714,3.889,0;9.0791,2.9375,0;5.2731,1.7068,0;4.9654,2.6583,0;17.3784,2.0836,0;17.686,1.1322,0;16.7346,.8245,0;16.4269,1.776,0;7.8199,3.5813,0;8.1276,2.6298,0;6.2246,2.0145,0;5.9169,2.966,0;6.8684,3.2736,0;7.1761,2.3222,0;5.2183,-.9384,0;5.526,-1.8899,0;11.2349,-.0438,0;10.9272,.9077,0;9.0242,.2923,0;9.3319,-.6591,0;4.5745,-2.1976,0;10.2834,-.3515,0;3.623,-2.5053,0;3.3153,-1.5538,0;2.9934,-2.1833,0;
Duplicates	ChEBI189967_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189967_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189967_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189967_s0_p7.sdf