CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180045_s0_p7 (95959)

Formula C₄₄H₇₆NO₁₀P

MW 810.06

InChIKey RFQITZJCQHFFOS-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 56

Number_Rings 2

Number_Bonds 134

Rotat_Bonds 38

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 10.39

logP 10.3403

PSA 172.09

MR 227.997

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.03235

PM7_Total_Energy_ev -9749.54943

PM7_Electronic_Energy_ev -138292.43548

PM7_Dipole_Debye 7.97722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev 0.343

PM7_COSMO_Area_square_ang 672.35

PM7_COSMO_Volue_cubic_ang 1129.12

PM7_Electron_Affinity_ev -0.343

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -4.056

PM7_Electronigativity_ev 4.056

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 1.869872243691748

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[11-(3,4-dimethyl-5-propyl-2-furyl)undecanoyloxy]-2-[9-(3-methyl-5-pentyl-2-furyl)nonanoyloxy]propyl] phosphate

SMILES c1c(c(oc1CCCCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)([O-])OCC[NH3+])C

Canonical_SMILES CCCCCc1cc(c(o1)CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCC)C

InChI 1/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-13-14-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-12-10-9-11-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h45H

InChI_3D 1S/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-13-14-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-12-10-9-11-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/p+1/t39-/m1/s1

AuxInfo 1/1/N:15,14,11,12,13,23,22,29,38,39,35,36,34,37,30,31,32,33,24,25,26,27,28,18,16,17,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14s18;s15;s16;s17;s19;s20;s21;s23s24;s25;s26;s27;s28;s30;s31;s32;s33s34;s35;s36s38;;s40;;;s42s43;s40;d9;d10;;s5s6;s7s8;;s9s42;s10s44;s41;s43;d48s51s54s55;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;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;s43;s44;s45;s45;s45;/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;10.8718,-.5459,0;8.5891,1.2026,0;1.5883,-.8097,0;23.9107,2.5256,0;22.1466,1.2496,0;24.4224,6.2084,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.2417,4.5942,0;20.3867,2.531,0;11.8233,-.2382,0;8.2814,2.1541,0;23.832,5.4013,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;19.4352,2.2233,0;12.7748,.0695,0;7.9737,3.1056,0;-3.1601,1.8777,0;4.1678,1.8749,0;18.4837,1.9156,0;13.7263,.3772,0;7.0222,2.7979,0;5.1193,2.1825,0;17.5322,1.6079,0;14.6777,.6848,0;6.0707,2.4902,0;16.5807,1.3002,0;15.6292,.9925,0;2.5177,-2.3372,0;3.4692,-2.0295,0;9.1781,-.1834,0;7.2751,-.7988,0;8.2266,-.4911,0;1.5662,-2.6449,0;10.6625,-1.5237,0;9.5669,.9933,0;5.0645,-.4626,0;.5008,1.5426,0;21.6509,3.7933,0;5.6798,-2.3656,0;10.1296,.1243,0;7.9189,.4604,0;4.4206,-1.7218,0;6.3236,-1.1065,0;5.3721,-1.4141,0;-.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;24.826,5.9132,0;24.0189,6.5036,0;24.7176,6.612,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-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;11.9771,-.7139,0;11.6694,.2375,0;8.7571,2.3079,0;7.8057,2.0003,0;23.4285,5.6965,0;24.2356,5.1061,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;19.2813,2.699,0;19.589,1.7475,0;12.9286,-.4063,0;12.6209,.5452,0;7.8199,3.5813,0;8.4495,3.2594,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.3216,1.3991,0;4.0139,2.3506,0;18.3299,2.3913,0;18.6375,1.4398,0;13.8801,-.0986,0;13.5724,.8529,0;6.8684,3.2736,0;7.1761,2.3222,0;5.2731,1.7068,0;4.9654,2.6583,0;17.3784,2.0836,0;17.686,1.1322,0;14.8316,.2091,0;14.5239,1.1606,0;5.9169,2.966,0;6.2246,2.0145,0;16.4269,1.776,0;16.7346,.8245,0;15.7831,.5168,0;15.4754,1.4683,0;2.6715,-2.8129,0;2.3638,-1.8614,0;3.3153,-1.5538,0;3.623,-2.5053,0;9.3319,-.6591,0;9.0242,.2923,0;7.1213,-.323,0;7.429,-1.2745,0;8.3804,-.9668,0;1.72,-3.1206,0;1.4123,-2.1691,0;1.0904,-2.7987,0;

Duplicates ChEBI180045_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p7.sdf

Formula	C₄₄H₇₆NO₁₀P
MW	810.06
InChIKey	RFQITZJCQHFFOS-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	56
Number_Rings	2
Number_Bonds	134
Rotat_Bonds	38
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	10.39
logP	10.3403
PSA	172.09
MR	227.997
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.03235
PM7_Total_Energy_ev	-9749.54943
PM7_Electronic_Energy_ev	-138292.43548
PM7_Dipole_Debye	7.97722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	0.343
PM7_COSMO_Area_square_ang	672.35
PM7_COSMO_Volue_cubic_ang	1129.12
PM7_Electron_Affinity_ev	-0.343
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-4.056
PM7_Electronigativity_ev	4.056
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	1.869872243691748
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[11-(3,4-dimethyl-5-propyl-2-furyl)undecanoyloxy]-2-[9-(3-methyl-5-pentyl-2-furyl)nonanoyloxy]propyl] phosphate
SMILES	c1c(c(oc1CCCCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)([O-])OCC[NH3+])C
Canonical_SMILES	CCCCCc1cc(c(o1)CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCC)C
InChI	1/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-13-14-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-12-10-9-11-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h45H
InChI_3D	1S/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-13-14-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-12-10-9-11-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/p+1/t39-/m1/s1
AuxInfo	1/1/N:15,14,11,12,13,23,22,29,38,39,35,36,34,37,30,31,32,33,24,25,26,27,28,18,16,17,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14s18;s15;s16;s17;s19;s20;s21;s23s24;s25;s26;s27;s28;s30;s31;s32;s33s34;s35;s36s38;;s40;;;s42s43;s40;d9;d10;;s5s6;s7s8;;s9s42;s10s44;s41;s43;d48s51s54s55;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;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;s43;s44;s45;s45;s45;/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;10.8718,-.5459,0;8.5891,1.2026,0;1.5883,-.8097,0;23.9107,2.5256,0;22.1466,1.2496,0;24.4224,6.2084,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.2417,4.5942,0;20.3867,2.531,0;11.8233,-.2382,0;8.2814,2.1541,0;23.832,5.4013,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;19.4352,2.2233,0;12.7748,.0695,0;7.9737,3.1056,0;-3.1601,1.8777,0;4.1678,1.8749,0;18.4837,1.9156,0;13.7263,.3772,0;7.0222,2.7979,0;5.1193,2.1825,0;17.5322,1.6079,0;14.6777,.6848,0;6.0707,2.4902,0;16.5807,1.3002,0;15.6292,.9925,0;2.5177,-2.3372,0;3.4692,-2.0295,0;9.1781,-.1834,0;7.2751,-.7988,0;8.2266,-.4911,0;1.5662,-2.6449,0;10.6625,-1.5237,0;9.5669,.9933,0;5.0645,-.4626,0;.5008,1.5426,0;21.6509,3.7933,0;5.6798,-2.3656,0;10.1296,.1243,0;7.9189,.4604,0;4.4206,-1.7218,0;6.3236,-1.1065,0;5.3721,-1.4141,0;-.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;24.826,5.9132,0;24.0189,6.5036,0;24.7176,6.612,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-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;11.9771,-.7139,0;11.6694,.2375,0;8.7571,2.3079,0;7.8057,2.0003,0;23.4285,5.6965,0;24.2356,5.1061,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;19.2813,2.699,0;19.589,1.7475,0;12.9286,-.4063,0;12.6209,.5452,0;7.8199,3.5813,0;8.4495,3.2594,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.3216,1.3991,0;4.0139,2.3506,0;18.3299,2.3913,0;18.6375,1.4398,0;13.8801,-.0986,0;13.5724,.8529,0;6.8684,3.2736,0;7.1761,2.3222,0;5.2731,1.7068,0;4.9654,2.6583,0;17.3784,2.0836,0;17.686,1.1322,0;14.8316,.2091,0;14.5239,1.1606,0;5.9169,2.966,0;6.2246,2.0145,0;16.4269,1.776,0;16.7346,.8245,0;15.7831,.5168,0;15.4754,1.4683,0;2.6715,-2.8129,0;2.3638,-1.8614,0;3.3153,-1.5538,0;3.623,-2.5053,0;9.3319,-.6591,0;9.0242,.2923,0;7.1213,-.323,0;7.429,-1.2745,0;8.3804,-.9668,0;1.72,-3.1206,0;1.4123,-2.1691,0;1.0904,-2.7987,0;
Duplicates	ChEBI180045_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p7.sdf