CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190845_s0_p0 (104727)

Formula C₄₅H₇₈NO₁₀P

MW 824.09

InChIKey OVXIMROCPJPGIZ-SVWNECTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 57

Number_Rings 2

Number_Bonds 136

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 11.35

logP 12.0658

PSA 170.47

MR 231.706

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -596.24223

PM7_Total_Energy_ev -9900.67335

PM7_Electronic_Energy_ev -136678.62534

PM7_Dipole_Debye 3.72552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 732.46

PM7_COSMO_Volue_cubic_ang 1153.04

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 2.5636257453979776

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

SMILES c1(c(c(oc1CCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCCN)C)C

Canonical_SMILES CCCCCc1oc(c(c1C)C)CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO[P@](=O)(OCCN)O

InChI 1/C45H78NO10P/c1-7-9-20-26-41-37(5)38(6)43(56-41)28-21-16-12-10-11-13-18-23-29-44(47)51-33-39(34-53-57(49,50)52-32-31-46)54-45(48)30-24-19-15-14-17-22-27-42-36(4)35(3)40(55-42)25-8-2/h39H,7-34,46H2,1-6H3,(H,49,50)/f/h49H

InChI_3D 1S/C45H78NO10P/c1-7-9-20-26-41-37(5)38(6)43(56-41)28-21-16-12-10-11-13-18-23-29-44(47)51-33-39(34-53-57(49,50)52-32-31-46)54-45(48)30-24-19-15-14-17-22-27-42-36(4)35(3)40(55-42)25-8-2/h39H,7-34,46H2,1-6H3,(H,49,50)/t39-/m1/s1

AuxInfo 1/1/N:16,15,11,12,13,14,24,23,30,39,40,36,37,35,38,32,31,33,34,25,27,26,28,29,17,19,18,20,21,22,41,42,43,44,1,2,3,4,45,5,7,6,8,9,10,46,47,48,49,52,53,55,56,54,50,51,57/E:(49,50)/F:16,15,11,12,13,14,24,23,30,39,40,36,37,35,38,32,31,33,34,25,27,26,28,29,17,19,18,20,21,22,41,42,43,44,1,2,3,4,45,5,7,6,8,9,10,46,47,48,52,49,53,55,56,54,50,51,57/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16;s19;s18;s20;s21;s22;s24s25;s26;s27;s28;s29;s31;s32;s33;s34s35;s36;s37s39;;s41;;;s43s44;s41;d9;d10;;s5s6;s7s8;;s9s43;s10s45;s42;s44;d49s52s55s56;s11;s11;s11;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;s42;s43;s43;s44;s44;s45;s46;s46;s52;/rC:;1.0015,0,0;-7.0127,3.3752,0;-6.2008,3.9616,0;-.3065,.9518,0;1.3133,.9518,0;-6.7038,2.4241,0;-5.3907,3.3725,0;5.0757,6.7571,0;7.3584,5.0086,0;-.5888,-.8082,0;1.5883,-.8097,0;-7.9632,3.6856,0;-6.1992,4.9616,0;-3.1601,1.8777,0;-9.6557,-1.6115,0;-1.2577,1.2604,0;2.2648,1.2595,0;-7.2942,1.617,0;-4.4392,3.6802,0;4.1242,6.4494,0;7.666,4.0571,0;-2.2089,1.5691,0;-9.0654,-.8044,0;-7.8846,.8099,0;3.2163,1.5672,0;-3.4877,3.9879,0;3.1727,6.1417,0;7.9737,3.1056,0;-8.475,.0028,0;4.1678,1.8749,0;-2.5363,4.2956,0;2.2212,5.834,0;7.0222,2.7979,0;5.1193,2.1825,0;-1.5848,4.6033,0;1.2697,5.5263,0;6.0707,2.4902,0;-.6333,4.911,0;.3182,5.2186,0;11.4984,4.7708,0;11.1907,5.7223,0;6.7694,6.3946,0;8.6723,7.0099,0;7.7208,6.7023,0;11.806,3.8194,0;5.2849,7.7349,0;6.3805,5.2178,0;11.5268,7.933,0;.5008,1.5426,0;-5.7035,2.4179,0;10.2676,8.5768,0;5.8179,6.0869,0;8.0285,5.7508,0;10.883,6.6738,0;9.6238,7.3176,0;10.5753,7.6253,0;-.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;-7.808,4.1609,0;-8.1185,3.2103,0;-8.4385,3.8408,0;-5.6992,4.9608,0;-6.6992,4.9624,0;-6.1984,5.4616,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-10.0593,-1.3163,0;-9.2522,-1.9067,0;-9.9509,-2.0151,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;-7.6978,1.9122,0;-6.8907,1.3218,0;-4.2854,3.2045,0;-4.5931,4.156,0;3.9703,6.9251,0;4.278,5.9736,0;7.1903,3.9032,0;8.1418,4.2109,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-8.6618,-1.0996,0;-9.4689,-.5092,0;-8.2882,1.1051,0;-7.481,.5147,0;3.3701,1.0914,0;3.0624,2.0429,0;-3.3339,3.5122,0;-3.6416,4.4637,0;3.0188,6.6174,0;3.3265,5.666,0;8.4495,3.2594,0;8.1276,2.6298,0;-8.0714,-.2924,0;-8.8785,.2979,0;4.3216,1.3991,0;4.0139,2.3506,0;-2.3824,3.8198,0;-2.6901,4.7713,0;2.0673,6.3098,0;2.375,5.3583,0;6.8684,3.2736,0;7.1761,2.3222,0;5.2731,1.7068,0;4.9654,2.6583,0;-1.4309,4.1275,0;-1.7386,5.079,0;1.1159,6.0021,0;1.4235,5.0506,0;5.9169,2.966,0;6.2246,2.0145,0;-.4794,4.4352,0;-.7871,5.3867,0;.1644,5.6944,0;.4721,4.7429,0;11.0226,4.617,0;11.9741,4.9247,0;11.6664,5.8762,0;10.7149,5.5685,0;6.6155,6.8703,0;6.9232,5.9188,0;8.8262,6.5342,0;8.5185,7.4857,0;7.567,7.178,0;11.471,3.4483,0;12.295,3.7147,0;10.6027,8.9479,0;

Duplicates ChEBI190845_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190845_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190845_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190845_s0_p0.sdf

Formula	C₄₅H₇₈NO₁₀P
MW	824.09
InChIKey	OVXIMROCPJPGIZ-SVWNECTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	57
Number_Rings	2
Number_Bonds	136
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	11.35
logP	12.0658
PSA	170.47
MR	231.706
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-596.24223
PM7_Total_Energy_ev	-9900.67335
PM7_Electronic_Energy_ev	-136678.62534
PM7_Dipole_Debye	3.72552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	732.46
PM7_COSMO_Volue_cubic_ang	1153.04
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	2.5636257453979776
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]propyl] 11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoate
SMILES	c1(c(c(oc1CCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCCN)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO[P@](=O)(OCCN)O
InChI	1/C45H78NO10P/c1-7-9-20-26-41-37(5)38(6)43(56-41)28-21-16-12-10-11-13-18-23-29-44(47)51-33-39(34-53-57(49,50)52-32-31-46)54-45(48)30-24-19-15-14-17-22-27-42-36(4)35(3)40(55-42)25-8-2/h39H,7-34,46H2,1-6H3,(H,49,50)/f/h49H
InChI_3D	1S/C45H78NO10P/c1-7-9-20-26-41-37(5)38(6)43(56-41)28-21-16-12-10-11-13-18-23-29-44(47)51-33-39(34-53-57(49,50)52-32-31-46)54-45(48)30-24-19-15-14-17-22-27-42-36(4)35(3)40(55-42)25-8-2/h39H,7-34,46H2,1-6H3,(H,49,50)/t39-/m1/s1
AuxInfo	1/1/N:16,15,11,12,13,14,24,23,30,39,40,36,37,35,38,32,31,33,34,25,27,26,28,29,17,19,18,20,21,22,41,42,43,44,1,2,3,4,45,5,7,6,8,9,10,46,47,48,49,52,53,55,56,54,50,51,57/E:(49,50)/F:16,15,11,12,13,14,24,23,30,39,40,36,37,35,38,32,31,33,34,25,27,26,28,29,17,19,18,20,21,22,41,42,43,44,1,2,3,4,45,5,7,6,8,9,10,46,47,48,52,49,53,55,56,54,50,51,57/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16;s19;s18;s20;s21;s22;s24s25;s26;s27;s28;s29;s31;s32;s33;s34s35;s36;s37s39;;s41;;;s43s44;s41;d9;d10;;s5s6;s7s8;;s9s43;s10s45;s42;s44;d49s52s55s56;s11;s11;s11;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;s42;s43;s43;s44;s44;s45;s46;s46;s52;/rC:;1.0015,0,0;-7.0127,3.3752,0;-6.2008,3.9616,0;-.3065,.9518,0;1.3133,.9518,0;-6.7038,2.4241,0;-5.3907,3.3725,0;5.0757,6.7571,0;7.3584,5.0086,0;-.5888,-.8082,0;1.5883,-.8097,0;-7.9632,3.6856,0;-6.1992,4.9616,0;-3.1601,1.8777,0;-9.6557,-1.6115,0;-1.2577,1.2604,0;2.2648,1.2595,0;-7.2942,1.617,0;-4.4392,3.6802,0;4.1242,6.4494,0;7.666,4.0571,0;-2.2089,1.5691,0;-9.0654,-.8044,0;-7.8846,.8099,0;3.2163,1.5672,0;-3.4877,3.9879,0;3.1727,6.1417,0;7.9737,3.1056,0;-8.475,.0028,0;4.1678,1.8749,0;-2.5363,4.2956,0;2.2212,5.834,0;7.0222,2.7979,0;5.1193,2.1825,0;-1.5848,4.6033,0;1.2697,5.5263,0;6.0707,2.4902,0;-.6333,4.911,0;.3182,5.2186,0;11.4984,4.7708,0;11.1907,5.7223,0;6.7694,6.3946,0;8.6723,7.0099,0;7.7208,6.7023,0;11.806,3.8194,0;5.2849,7.7349,0;6.3805,5.2178,0;11.5268,7.933,0;.5008,1.5426,0;-5.7035,2.4179,0;10.2676,8.5768,0;5.8179,6.0869,0;8.0285,5.7508,0;10.883,6.6738,0;9.6238,7.3176,0;10.5753,7.6253,0;-.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;-7.808,4.1609,0;-8.1185,3.2103,0;-8.4385,3.8408,0;-5.6992,4.9608,0;-6.6992,4.9624,0;-6.1984,5.4616,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-10.0593,-1.3163,0;-9.2522,-1.9067,0;-9.9509,-2.0151,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;-7.6978,1.9122,0;-6.8907,1.3218,0;-4.2854,3.2045,0;-4.5931,4.156,0;3.9703,6.9251,0;4.278,5.9736,0;7.1903,3.9032,0;8.1418,4.2109,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-8.6618,-1.0996,0;-9.4689,-.5092,0;-8.2882,1.1051,0;-7.481,.5147,0;3.3701,1.0914,0;3.0624,2.0429,0;-3.3339,3.5122,0;-3.6416,4.4637,0;3.0188,6.6174,0;3.3265,5.666,0;8.4495,3.2594,0;8.1276,2.6298,0;-8.0714,-.2924,0;-8.8785,.2979,0;4.3216,1.3991,0;4.0139,2.3506,0;-2.3824,3.8198,0;-2.6901,4.7713,0;2.0673,6.3098,0;2.375,5.3583,0;6.8684,3.2736,0;7.1761,2.3222,0;5.2731,1.7068,0;4.9654,2.6583,0;-1.4309,4.1275,0;-1.7386,5.079,0;1.1159,6.0021,0;1.4235,5.0506,0;5.9169,2.966,0;6.2246,2.0145,0;-.4794,4.4352,0;-.7871,5.3867,0;.1644,5.6944,0;.4721,4.7429,0;11.0226,4.617,0;11.9741,4.9247,0;11.6664,5.8762,0;10.7149,5.5685,0;6.6155,6.8703,0;6.9232,5.9188,0;8.8262,6.5342,0;8.5185,7.4857,0;7.567,7.178,0;11.471,3.4483,0;12.295,3.7147,0;10.6027,8.9479,0;
Duplicates	ChEBI190845_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190845_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190845_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190845_s0_p0.sdf