CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180045_s0_p0 (95958)

Formula C₄₄H₇₆NO₁₀P

MW 810.06

InChIKey RFQITZJCQHFFOS-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 56

Number_Rings 2

Number_Bonds 133

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 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 11.06

logP 11.7574

PSA 170.47

MR 226.74

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -586.15352

PM7_Total_Energy_ev -9750.46371

PM7_Electronic_Energy_ev -135000.84496

PM7_Dipole_Debye 4.71577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 707.29

PM7_COSMO_Volue_cubic_ang 1130.16

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.5505744032503808

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3-methyl-5-pentyl-2-furyl)nonanoyloxy]propyl] 11-(3,4-dimethyl-5-propyl-2-furyl)undecanoate

SMILES c1c(c(oc1CCCCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)(O)OCCN)C

Canonical_SMILES CCCCCc1cc(c(o1)CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)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/h48H

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)/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:15,14,11,12,13,23,22,29,38,39,35,36,34,37,30,31,32,33,24,25,26,27,28,18,16,17,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,51,48,52,54,55,49,53,50,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;/rC:;1.0015,0,0;8.2433,18.092,0;8.8297,17.2801,0;-.3065,.9518,0;1.3133,.9518,0;7.2923,17.7831,0;8.2407,16.47,0;11.6252,6.0037,0;9.8767,3.721,0;1.5883,-.8097,0;8.5537,19.0426,0;9.8297,17.2785,0;4.8709,19.5543,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.4851,18.3735,0;8.5484,15.5185,0;11.3175,6.9551,0;8.9252,3.4133,0;5.678,18.9639,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;8.856,14.567,0;11.0098,7.9066,0;7.9737,3.1056,0;-3.1601,1.8777,0;4.1678,1.8749,0;9.1637,13.6156,0;10.7021,8.8581,0;7.0222,2.7979,0;5.1193,2.1825,0;9.4714,12.6641,0;10.3945,9.8096,0;6.0707,2.4902,0;9.7791,11.7126,0;10.0868,10.7611,0;9.639,-.4191,0;10.5905,-.1114,0;11.2627,4.31,0;11.8781,2.407,0;11.5704,3.3585,0;8.6875,-.7267,0;12.6031,5.7944,0;10.086,4.6988,0;12.8011,-.4475,0;.5008,1.5426,0;7.286,16.7828,0;13.4449,.8117,0;10.955,5.2614,0;10.6189,3.0508,0;11.542,.1963,0;12.1858,1.4555,0;12.4934,.504,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;9.029,18.8873,0;8.0784,19.1978,0;8.709,19.5179,0;9.8289,16.7785,0;9.8305,17.7785,0;10.3297,17.2777,0;5.1661,19.9578,0;4.5757,19.1507,0;4.4673,19.8495,0;-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;6.7803,18.7771,0;6.1899,17.97,0;8.0726,15.3647,0;9.0241,15.6724,0;11.7933,7.109,0;10.8418,6.8013,0;8.7714,3.889,0;9.0791,2.9375,0;5.3828,18.5603,0;5.9732,19.3675,0;-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;8.3803,14.4132,0;9.3318,14.7209,0;11.4856,8.0605,0;10.5341,7.7528,0;7.8199,3.5813,0;8.1276,2.6298,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.3216,1.3991,0;4.0139,2.3506,0;8.688,13.4617,0;9.6395,13.7694,0;11.1779,9.012,0;10.2264,8.7043,0;6.8684,3.2736,0;7.1761,2.3222,0;5.2731,1.7068,0;4.9654,2.6583,0;8.9957,12.5102,0;9.9472,12.8179,0;10.8702,9.9634,0;9.9187,9.6558,0;5.9169,2.966,0;6.2246,2.0145,0;9.3033,11.5587,0;10.2548,11.8664,0;10.5625,10.9149,0;9.611,10.6073,0;9.4851,.0567,0;9.7928,-.8948,0;10.7443,-.5871,0;10.4366,.3644,0;11.7385,4.4638,0;10.787,4.1561,0;11.4023,2.2531,0;12.3538,2.5608,0;12.0461,3.5123,0;8.3164,-.3916,0;8.5828,-1.2157,0;13.816,.4766,0;

Duplicates ChEBI180045_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p0.sdf

Formula	C₄₄H₇₆NO₁₀P
MW	810.06
InChIKey	RFQITZJCQHFFOS-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	56
Number_Rings	2
Number_Bonds	133
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	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	11.06
logP	11.7574
PSA	170.47
MR	226.74
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-586.15352
PM7_Total_Energy_ev	-9750.46371
PM7_Electronic_Energy_ev	-135000.84496
PM7_Dipole_Debye	4.71577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	707.29
PM7_COSMO_Volue_cubic_ang	1130.16
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.5505744032503808
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3-methyl-5-pentyl-2-furyl)nonanoyloxy]propyl] 11-(3,4-dimethyl-5-propyl-2-furyl)undecanoate
SMILES	c1c(c(oc1CCCCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)(O)OCCN)C
Canonical_SMILES	CCCCCc1cc(c(o1)CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)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/h48H
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)/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:15,14,11,12,13,23,22,29,38,39,35,36,34,37,30,31,32,33,24,25,26,27,28,18,16,17,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,51,48,52,54,55,49,53,50,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;/rC:;1.0015,0,0;8.2433,18.092,0;8.8297,17.2801,0;-.3065,.9518,0;1.3133,.9518,0;7.2923,17.7831,0;8.2407,16.47,0;11.6252,6.0037,0;9.8767,3.721,0;1.5883,-.8097,0;8.5537,19.0426,0;9.8297,17.2785,0;4.8709,19.5543,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.4851,18.3735,0;8.5484,15.5185,0;11.3175,6.9551,0;8.9252,3.4133,0;5.678,18.9639,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;8.856,14.567,0;11.0098,7.9066,0;7.9737,3.1056,0;-3.1601,1.8777,0;4.1678,1.8749,0;9.1637,13.6156,0;10.7021,8.8581,0;7.0222,2.7979,0;5.1193,2.1825,0;9.4714,12.6641,0;10.3945,9.8096,0;6.0707,2.4902,0;9.7791,11.7126,0;10.0868,10.7611,0;9.639,-.4191,0;10.5905,-.1114,0;11.2627,4.31,0;11.8781,2.407,0;11.5704,3.3585,0;8.6875,-.7267,0;12.6031,5.7944,0;10.086,4.6988,0;12.8011,-.4475,0;.5008,1.5426,0;7.286,16.7828,0;13.4449,.8117,0;10.955,5.2614,0;10.6189,3.0508,0;11.542,.1963,0;12.1858,1.4555,0;12.4934,.504,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;9.029,18.8873,0;8.0784,19.1978,0;8.709,19.5179,0;9.8289,16.7785,0;9.8305,17.7785,0;10.3297,17.2777,0;5.1661,19.9578,0;4.5757,19.1507,0;4.4673,19.8495,0;-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;6.7803,18.7771,0;6.1899,17.97,0;8.0726,15.3647,0;9.0241,15.6724,0;11.7933,7.109,0;10.8418,6.8013,0;8.7714,3.889,0;9.0791,2.9375,0;5.3828,18.5603,0;5.9732,19.3675,0;-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;8.3803,14.4132,0;9.3318,14.7209,0;11.4856,8.0605,0;10.5341,7.7528,0;7.8199,3.5813,0;8.1276,2.6298,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.3216,1.3991,0;4.0139,2.3506,0;8.688,13.4617,0;9.6395,13.7694,0;11.1779,9.012,0;10.2264,8.7043,0;6.8684,3.2736,0;7.1761,2.3222,0;5.2731,1.7068,0;4.9654,2.6583,0;8.9957,12.5102,0;9.9472,12.8179,0;10.8702,9.9634,0;9.9187,9.6558,0;5.9169,2.966,0;6.2246,2.0145,0;9.3033,11.5587,0;10.2548,11.8664,0;10.5625,10.9149,0;9.611,10.6073,0;9.4851,.0567,0;9.7928,-.8948,0;10.7443,-.5871,0;10.4366,.3644,0;11.7385,4.4638,0;10.787,4.1561,0;11.4023,2.2531,0;12.3538,2.5608,0;12.0461,3.5123,0;8.3164,-.3916,0;8.5828,-1.2157,0;13.816,.4766,0;
Duplicates	ChEBI180045_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180045_s0_p0.sdf