CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184324_s0_p7 (99062)

Formula C₄₄H₇₃NO₁₂P

MW 839.03

InChIKey AVEBVDPJOUZBJB-ALXZXZMTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 133

Number_Heavy_Atoms 58

Number_Rings 2

Number_Bonds 134

Rotat_Bonds 38

Unbranched_Chain 8

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 6.95

logP 9.3217

PSA 209.39

MR 229.928

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -725.93379

PM7_Total_Energy_ev -10303.35317

PM7_Electronic_Energy_ev -145062.58738

PM7_Dipole_Debye 17.24512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.245

PM7_LUMO_Energy_ev 2.229

PM7_COSMO_Area_square_ang 676.07

PM7_COSMO_Volue_cubic_ang 1146.98

PM7_Electron_Affinity_ev -2.229

PM7_Ionization_Energy_ev 6.245

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -2.008

PM7_Electronigativity_ev 2.008

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 0.47581590748170877

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

SMILES c1(c(c(oc1CCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C)C

Canonical_SMILES CCCCCc1oc(c(c1C)C)CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O

InChI 1/C44H74NO12P/c1-7-9-18-24-39-34(5)35(6)41(57-39)26-20-14-10-12-16-21-27-42(46)52-29-36(30-53-58(50,51)54-31-37(45)44(48)49)55-43(47)28-22-17-13-11-15-19-25-40-33(4)32(3)38(56-40)23-8-2/h36-37H,7-31,45H2,1-6H3,(H,48,49)(H,50,51)/p-1/fC44H73NO12P/h45H/q-1

InChI_3D 1S/C44H74NO12P/c1-7-9-18-24-39-34(5)35(6)41(57-39)26-20-14-10-12-16-21-27-42(46)52-29-36(30-53-58(50,51)54-31-37(45)44(48)49)55-43(47)28-22-17-13-11-15-19-25-40-33(4)32(3)38(56-40)23-8-2/h36-37H,7-31,45H2,1-6H3,(H,48,49)(H,50,51)/p+1/t36-,37+/m0/s1

AuxInfo 1/1/N:17,16,12,13,14,15,25,24,31,37,36,38,39,33,32,34,35,26,27,28,29,30,18,20,19,21,22,23,41,42,40,1,2,3,4,44,43,5,7,6,8,9,10,11,45,46,47,48,52,49,53,54,57,56,55,50,51,58/E:(48,49)(50,51)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s16s18;s17;s20;s19;s21;s22;s23;s25s26;s27;s28;s29;s30;s32;s33;s34s37;s35s36;;;;s11s40;s41s42;s43;d9;d10;d11;;s5s6;s7s8;s11;;s9s41;s10s44;s40;s42;d49s53s56s57;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s42;s43;s44;s45;s45;s45;/rC:;1.0015,0,0;-2.7581,-6.5315,0;-1.7566,-6.5315,0;-.3065,.9518,0;1.3133,.9518,0;-3.0646,-5.5797,0;-1.4448,-5.5797,0;7.1186,-2.8106,0;7.9453,-.0566,0;15.2474,-.3227,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.347,-7.3398,0;-1.1698,-7.3412,0;-3.1601,1.8777,0;-7.8206,-4.0366,0;-1.2577,1.2604,0;2.2648,1.2595,0;-4.0158,-5.2711,0;-.4933,-5.272,0;6.1671,-3.1182,0;7.6376,.8949,0;-2.2089,1.5691,0;-6.8694,-4.3452,0;-4.967,-4.9625,0;3.2163,1.5672,0;.4581,-4.9643,0;5.2156,-3.4259,0;7.3299,1.8464,0;-5.9182,-4.6538,0;4.1678,1.8749,0;1.4096,-4.6567,0;4.2641,-3.7336,0;7.0222,2.7979,0;5.1193,2.1825,0;2.3611,-4.349,0;3.3126,-4.0413,0;6.0707,2.4902,0;13.9883,.3211,0;8.2793,-1.525,0;10.1823,-.9096,0;14.9398,.6288,0;9.2308,-1.2173,0;15.8912,.9365,0;7.8608,-3.4807,0;7.2751,-.7988,0;16.2253,-.532,0;11.7776,.6572,0;.5008,1.5426,0;-2.2573,-4.9889,0;14.5773,-1.0649,0;12.393,-1.2458,0;7.3278,-1.8327,0;8.9231,-.2658,0;13.0368,.0134,0;11.1338,-.602,0;12.0853,-.2943,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.9429,-7.6342,0;-3.7511,-7.0453,0;-3.6414,-7.7439,0;-.765,-7.0478,0;-1.5747,-7.6346,0;-.8764,-7.7461,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-7.9749,-4.5122,0;-7.6662,-3.561,0;-8.2961,-3.8823,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;-4.1701,-5.7467,0;-3.8615,-4.7955,0;-.6472,-4.7963,0;-.3395,-5.7478,0;6.3209,-3.594,0;6.0132,-2.6425,0;8.1133,1.0488,0;7.1619,.7411,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-6.7151,-3.8696,0;-7.0237,-4.8208,0;-5.1213,-5.438,0;-4.8127,-4.4869,0;3.3701,1.0914,0;3.0624,2.0429,0;.3043,-4.4886,0;.612,-5.4401,0;5.3694,-3.9017,0;5.0617,-2.9502,0;7.8057,2.0003,0;6.8542,1.6926,0;-5.7639,-4.1782,0;-6.0725,-5.1294,0;4.3216,1.3991,0;4.0139,2.3506,0;1.2558,-4.1809,0;1.5635,-5.1324,0;4.4179,-4.2094,0;4.1103,-3.2579,0;6.8684,3.2736,0;7.498,2.9517,0;5.2731,1.7068,0;4.9654,2.6583,0;2.2073,-3.8732,0;2.515,-4.8247,0;3.4665,-4.517,0;3.1588,-3.5655,0;5.9169,2.966,0;6.2246,2.0145,0;13.8344,.7968,0;14.1421,-.1547,0;8.4332,-2.0008,0;8.1255,-1.0493,0;10.0285,-.4339,0;10.3362,-1.3854,0;14.7859,1.1045,0;9.3847,-1.6931,0;16.0451,.4607,0;15.7374,1.4122,0;16.367,1.0903,0;

Duplicates ChEBI184324_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184324_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184324_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184324_s0_p7.sdf

Formula	C₄₄H₇₃NO₁₂P
MW	839.03
InChIKey	AVEBVDPJOUZBJB-ALXZXZMTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	133
Number_Heavy_Atoms	58
Number_Rings	2
Number_Bonds	134
Rotat_Bonds	38
Unbranched_Chain	8
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	6.95
logP	9.3217
PSA	209.39
MR	229.928
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-725.93379
PM7_Total_Energy_ev	-10303.35317
PM7_Electronic_Energy_ev	-145062.58738
PM7_Dipole_Debye	17.24512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.245
PM7_LUMO_Energy_ev	2.229
PM7_COSMO_Area_square_ang	676.07
PM7_COSMO_Volue_cubic_ang	1146.98
PM7_Electron_Affinity_ev	-2.229
PM7_Ionization_Energy_ev	6.245
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-2.008
PM7_Electronigativity_ev	2.008
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	0.47581590748170877
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[[(2~{S})-3-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]-2-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	c1(c(c(oc1CCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O
InChI	1/C44H74NO12P/c1-7-9-18-24-39-34(5)35(6)41(57-39)26-20-14-10-12-16-21-27-42(46)52-29-36(30-53-58(50,51)54-31-37(45)44(48)49)55-43(47)28-22-17-13-11-15-19-25-40-33(4)32(3)38(56-40)23-8-2/h36-37H,7-31,45H2,1-6H3,(H,48,49)(H,50,51)/p-1/fC44H73NO12P/h45H/q-1
InChI_3D	1S/C44H74NO12P/c1-7-9-18-24-39-34(5)35(6)41(57-39)26-20-14-10-12-16-21-27-42(46)52-29-36(30-53-58(50,51)54-31-37(45)44(48)49)55-43(47)28-22-17-13-11-15-19-25-40-33(4)32(3)38(56-40)23-8-2/h36-37H,7-31,45H2,1-6H3,(H,48,49)(H,50,51)/p+1/t36-,37+/m0/s1
AuxInfo	1/1/N:17,16,12,13,14,15,25,24,31,37,36,38,39,33,32,34,35,26,27,28,29,30,18,20,19,21,22,23,41,42,40,1,2,3,4,44,43,5,7,6,8,9,10,11,45,46,47,48,52,49,53,54,57,56,55,50,51,58/E:(48,49)(50,51)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s16s18;s17;s20;s19;s21;s22;s23;s25s26;s27;s28;s29;s30;s32;s33;s34s37;s35s36;;;;s11s40;s41s42;s43;d9;d10;d11;;s5s6;s7s8;s11;;s9s41;s10s44;s40;s42;d49s53s56s57;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s42;s43;s44;s45;s45;s45;/rC:;1.0015,0,0;-2.7581,-6.5315,0;-1.7566,-6.5315,0;-.3065,.9518,0;1.3133,.9518,0;-3.0646,-5.5797,0;-1.4448,-5.5797,0;7.1186,-2.8106,0;7.9453,-.0566,0;15.2474,-.3227,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.347,-7.3398,0;-1.1698,-7.3412,0;-3.1601,1.8777,0;-7.8206,-4.0366,0;-1.2577,1.2604,0;2.2648,1.2595,0;-4.0158,-5.2711,0;-.4933,-5.272,0;6.1671,-3.1182,0;7.6376,.8949,0;-2.2089,1.5691,0;-6.8694,-4.3452,0;-4.967,-4.9625,0;3.2163,1.5672,0;.4581,-4.9643,0;5.2156,-3.4259,0;7.3299,1.8464,0;-5.9182,-4.6538,0;4.1678,1.8749,0;1.4096,-4.6567,0;4.2641,-3.7336,0;7.0222,2.7979,0;5.1193,2.1825,0;2.3611,-4.349,0;3.3126,-4.0413,0;6.0707,2.4902,0;13.9883,.3211,0;8.2793,-1.525,0;10.1823,-.9096,0;14.9398,.6288,0;9.2308,-1.2173,0;15.8912,.9365,0;7.8608,-3.4807,0;7.2751,-.7988,0;16.2253,-.532,0;11.7776,.6572,0;.5008,1.5426,0;-2.2573,-4.9889,0;14.5773,-1.0649,0;12.393,-1.2458,0;7.3278,-1.8327,0;8.9231,-.2658,0;13.0368,.0134,0;11.1338,-.602,0;12.0853,-.2943,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.9429,-7.6342,0;-3.7511,-7.0453,0;-3.6414,-7.7439,0;-.765,-7.0478,0;-1.5747,-7.6346,0;-.8764,-7.7461,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-7.9749,-4.5122,0;-7.6662,-3.561,0;-8.2961,-3.8823,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;-4.1701,-5.7467,0;-3.8615,-4.7955,0;-.6472,-4.7963,0;-.3395,-5.7478,0;6.3209,-3.594,0;6.0132,-2.6425,0;8.1133,1.0488,0;7.1619,.7411,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-6.7151,-3.8696,0;-7.0237,-4.8208,0;-5.1213,-5.438,0;-4.8127,-4.4869,0;3.3701,1.0914,0;3.0624,2.0429,0;.3043,-4.4886,0;.612,-5.4401,0;5.3694,-3.9017,0;5.0617,-2.9502,0;7.8057,2.0003,0;6.8542,1.6926,0;-5.7639,-4.1782,0;-6.0725,-5.1294,0;4.3216,1.3991,0;4.0139,2.3506,0;1.2558,-4.1809,0;1.5635,-5.1324,0;4.4179,-4.2094,0;4.1103,-3.2579,0;6.8684,3.2736,0;7.498,2.9517,0;5.2731,1.7068,0;4.9654,2.6583,0;2.2073,-3.8732,0;2.515,-4.8247,0;3.4665,-4.517,0;3.1588,-3.5655,0;5.9169,2.966,0;6.2246,2.0145,0;13.8344,.7968,0;14.1421,-.1547,0;8.4332,-2.0008,0;8.1255,-1.0493,0;10.0285,-.4339,0;10.3362,-1.3854,0;14.7859,1.1045,0;9.3847,-1.6931,0;16.0451,.4607,0;15.7374,1.4122,0;16.367,1.0903,0;
Duplicates	ChEBI184324_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184324_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184324_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184324_s0_p7.sdf