CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180049_s0_p0 (95966)

Formula C₄₄H₇₆NO₁₀P

MW 810.06

InChIKey VSNRXIDJMRRTIP-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 8

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 -589.52492

PM7_Total_Energy_ev -9750.62942

PM7_Electronic_Energy_ev -134105.09497

PM7_Dipole_Debye 3.34502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 726.71

PM7_COSMO_Volue_cubic_ang 1124.58

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.383480730223124

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]ethyl] 9-(3-methyl-5-pentyl-2-furyl)nonanoate

SMILES c1c(c(oc1CCCCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCCN)C

Canonical_SMILES CCCCCc1oc(c(c1)C)CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCCCC

InChI 1/C44H76NO10P/c1-6-8-18-24-38-32-35(3)40(53-38)25-20-14-10-13-17-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-16-12-11-15-21-27-42-37(5)36(4)41(55-42)26-19-9-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h48H

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

AuxInfo 1/1/N:14,15,11,12,13,22,23,30,31,36,37,38,39,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:14,15,11,12,13,22,23,30,31,36,37,38,39,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,51,48,52,54,55,49,53,50,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23s26;s25;s27;s28;s29;s32;s33;s34s37;s35s36;;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;20.0682,10.3828,0;19.6583,9.469,0;-.3065,.9518,0;1.3133,.9518,0;19.3252,11.052,0;18.6622,9.5741,0;12.6307,2.8942,0;9.8767,3.721,0;1.5883,-.8097,0;21.0466,10.5892,0;20.1569,8.6022,0;-3.8026,3.1375,0;19.8638,16.0229,0;-1.2577,1.2604,0;2.2648,1.2595,0;19.4329,12.0462,0;17.9921,8.8319,0;13.3009,3.6364,0;8.9252,3.4133,0;-4.1112,2.1863,0;19.7561,15.0287,0;-2.2089,1.5691,0;3.2163,1.5672,0;19.5407,13.0404,0;17.3219,8.0897,0;13.971,4.3786,0;7.9737,3.1056,0;-3.1601,1.8777,0;19.6484,14.0345,0;4.1678,1.8749,0;16.6517,7.3475,0;14.6412,5.1209,0;7.0222,2.7979,0;5.1193,2.1825,0;15.9815,6.6053,0;15.3114,5.8631,0;6.0707,2.4902,0;7.26,6.9379,0;8.2114,7.2456,0;11.3452,4.055,0;10.7298,5.958,0;11.0375,5.0065,0;6.3085,6.6302,0;12.9384,1.9427,0;10.6189,3.0508,0;9.8067,8.8124,0;.5008,1.5426,0;18.4557,10.5572,0;11.0659,8.1686,0;11.6528,3.1035,0;10.086,4.6988,0;9.1629,7.5533,0;10.4221,6.9095,0;10.1144,7.861,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;21.1499,10.1,0;20.9434,11.0785,0;21.5359,10.6925,0;19.7235,8.3529,0;20.5903,8.8515,0;20.4062,8.1688,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;20.3609,15.969,0;19.3667,16.0768,0;19.9177,16.52,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;19.93,11.9923,0;18.9358,12.1,0;17.621,9.167,0;18.3632,8.4968,0;13.672,3.3014,0;12.9298,3.9715,0;9.0791,2.9375,0;8.7714,3.889,0;-4.2655,1.7107,0;-4.5868,2.3406,0;19.259,15.0826,0;20.2532,14.9749,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;20.0378,12.9865,0;19.0436,13.0942,0;16.9508,8.4248,0;17.693,7.7546,0;14.3421,4.0436,0;13.5999,4.7137,0;8.1276,2.6298,0;7.8199,3.5813,0;-3.0057,2.3533,0;-3.3144,1.4021,0;19.1513,14.0884,0;20.1455,13.9807,0;4.3216,1.3991,0;4.0139,2.3506,0;16.2806,7.6826,0;17.0228,7.0124,0;15.0123,4.7858,0;14.2701,5.4559,0;7.1761,2.3222,0;6.8684,3.2736,0;5.2731,1.7068,0;4.9654,2.6583,0;15.6104,6.9404,0;16.3527,6.2702,0;15.6825,5.528,0;14.9403,6.1981,0;5.9169,2.966,0;6.2246,2.0145,0;7.4138,6.4622,0;7.1061,7.4137,0;8.0576,7.7213,0;8.3653,6.7698,0;11.8209,4.2088,0;10.8694,3.9012,0;10.254,5.8041,0;11.2055,6.1118,0;11.5132,5.1603,0;6.2038,6.1413,0;5.9374,6.9653,0;11.1705,8.6576,0;

Duplicates ChEBI180049_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180049_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180049_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180049_s0_p0.sdf

Formula	C₄₄H₇₆NO₁₀P
MW	810.06
InChIKey	VSNRXIDJMRRTIP-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	8
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	-589.52492
PM7_Total_Energy_ev	-9750.62942
PM7_Electronic_Energy_ev	-134105.09497
PM7_Dipole_Debye	3.34502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	726.71
PM7_COSMO_Volue_cubic_ang	1124.58
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.383480730223124
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]ethyl] 9-(3-methyl-5-pentyl-2-furyl)nonanoate
SMILES	c1c(c(oc1CCCCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCCN)C
Canonical_SMILES	CCCCCc1oc(c(c1)C)CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCCCC
InChI	1/C44H76NO10P/c1-6-8-18-24-38-32-35(3)40(53-38)25-20-14-10-13-17-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-16-12-11-15-21-27-42-37(5)36(4)41(55-42)26-19-9-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h48H
InChI_3D	1S/C44H76NO10P/c1-6-8-18-24-38-32-35(3)40(53-38)25-20-14-10-13-17-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-16-12-11-15-21-27-42-37(5)36(4)41(55-42)26-19-9-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1
AuxInfo	1/1/N:14,15,11,12,13,22,23,30,31,36,37,38,39,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:14,15,11,12,13,22,23,30,31,36,37,38,39,32,33,34,35,24,26,25,27,28,29,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,51,48,52,54,55,49,53,50,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23s26;s25;s27;s28;s29;s32;s33;s34s37;s35s36;;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;20.0682,10.3828,0;19.6583,9.469,0;-.3065,.9518,0;1.3133,.9518,0;19.3252,11.052,0;18.6622,9.5741,0;12.6307,2.8942,0;9.8767,3.721,0;1.5883,-.8097,0;21.0466,10.5892,0;20.1569,8.6022,0;-3.8026,3.1375,0;19.8638,16.0229,0;-1.2577,1.2604,0;2.2648,1.2595,0;19.4329,12.0462,0;17.9921,8.8319,0;13.3009,3.6364,0;8.9252,3.4133,0;-4.1112,2.1863,0;19.7561,15.0287,0;-2.2089,1.5691,0;3.2163,1.5672,0;19.5407,13.0404,0;17.3219,8.0897,0;13.971,4.3786,0;7.9737,3.1056,0;-3.1601,1.8777,0;19.6484,14.0345,0;4.1678,1.8749,0;16.6517,7.3475,0;14.6412,5.1209,0;7.0222,2.7979,0;5.1193,2.1825,0;15.9815,6.6053,0;15.3114,5.8631,0;6.0707,2.4902,0;7.26,6.9379,0;8.2114,7.2456,0;11.3452,4.055,0;10.7298,5.958,0;11.0375,5.0065,0;6.3085,6.6302,0;12.9384,1.9427,0;10.6189,3.0508,0;9.8067,8.8124,0;.5008,1.5426,0;18.4557,10.5572,0;11.0659,8.1686,0;11.6528,3.1035,0;10.086,4.6988,0;9.1629,7.5533,0;10.4221,6.9095,0;10.1144,7.861,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;21.1499,10.1,0;20.9434,11.0785,0;21.5359,10.6925,0;19.7235,8.3529,0;20.5903,8.8515,0;20.4062,8.1688,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;20.3609,15.969,0;19.3667,16.0768,0;19.9177,16.52,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;19.93,11.9923,0;18.9358,12.1,0;17.621,9.167,0;18.3632,8.4968,0;13.672,3.3014,0;12.9298,3.9715,0;9.0791,2.9375,0;8.7714,3.889,0;-4.2655,1.7107,0;-4.5868,2.3406,0;19.259,15.0826,0;20.2532,14.9749,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;20.0378,12.9865,0;19.0436,13.0942,0;16.9508,8.4248,0;17.693,7.7546,0;14.3421,4.0436,0;13.5999,4.7137,0;8.1276,2.6298,0;7.8199,3.5813,0;-3.0057,2.3533,0;-3.3144,1.4021,0;19.1513,14.0884,0;20.1455,13.9807,0;4.3216,1.3991,0;4.0139,2.3506,0;16.2806,7.6826,0;17.0228,7.0124,0;15.0123,4.7858,0;14.2701,5.4559,0;7.1761,2.3222,0;6.8684,3.2736,0;5.2731,1.7068,0;4.9654,2.6583,0;15.6104,6.9404,0;16.3527,6.2702,0;15.6825,5.528,0;14.9403,6.1981,0;5.9169,2.966,0;6.2246,2.0145,0;7.4138,6.4622,0;7.1061,7.4137,0;8.0576,7.7213,0;8.3653,6.7698,0;11.8209,4.2088,0;10.8694,3.9012,0;10.254,5.8041,0;11.2055,6.1118,0;11.5132,5.1603,0;6.2038,6.1413,0;5.9374,6.9653,0;11.1705,8.6576,0;
Duplicates	ChEBI180049_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180049_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180049_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180049_s0_p0.sdf