CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI14885_s0 (4880)

Formula C₄₀H₆₈O₇P₂

MW 722.92

InChIKey RVCNKTPCHZNAAO-CMDLNCQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 117

Rotat_Bonds 27

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.99

logP 12.8101

PSA 132.91

MR 211.684

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.50101

PM7_Total_Energy_ev -8254.70301

PM7_Electronic_Energy_ev -104518.41334

PM7_Dipole_Debye 1.51034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -1.585

PM7_COSMO_Area_square_ang 662.16

PM7_COSMO_Volue_cubic_ang 1012.25

PM7_Electron_Affinity_ev 1.585

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 3.740982204561161

OPENEYE_Name [(1~{S},2~{S},3~{S})-2-methyl-3-[(1~{E},5~{E},9~{E})-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl]-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate

SMILES C(=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1C(C1(C)CCC=C(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O

Canonical_SMILES C/C(=CCC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)CO[P@](=O)(OP(=O)(O)O)O)/C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/f/h41-42,44H

InChI_3D 1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m0/s1

AuxInfo 1/1/N:19,20,21,22,24,25,23,26,18,27,28,29,31,32,30,33,2,3,35,36,5,6,37,38,4,34,7,40,1,39,9,10,12,13,11,14,8,15,16,17,41,43,44,42,45,46,47,48,49/E:(1,2)(3,4)(41,42,43)(44,45)/F:19,20,21,22,24,25,23,26,18,27,28,29,31,32,30,33,2,3,35,36,5,6,37,38,4,34,7,40,1,39,9,10,12,13,11,14,8,15,16,17,43,44,41,45,42,46,47,48,49/E:(1,2)(3,4)(41,42)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;w1;d2;d3;w4;w5;w6;w7;s1;s15;s15s16;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s2;s3;s4;s5;s6;s7;s8s30;s12s28;s13s29;s11s31;s14s32;s16;s17s33;;;;;;s39;;d41s43s44s47;d42s45s46s47;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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;s43;s44;s45;/rC:-.1733,-.9849,0;-4.6247,-6.2938,0;8.1628,7.2933,0;-1.6327,-4.2818,0;-1.3863,-7.879,0;4.9244,5.7081,0;2.7988,2.7957,0;-1.1129,-1.3272,0;-5.5643,-6.6362,0;9.1023,6.9509,0;-.8665,-4.9244,0;-2.3259,-8.2213,0;5.8639,5.3658,0;2.6255,3.7806,0;;1,0,0;.5,.8682,0;-1.8791,-.6847,0;-6.3306,-5.9936,0;-5.7376,-7.621,0;9.2756,5.9661,0;9.8686,7.5935,0;.0731,-4.582,0;-2.4992,-9.2062,0;6.0372,4.3809,0;1.686,4.123,0;-.2663,1.5107,0;-3.8585,-6.9363,0;7.3965,6.6508,0;-1.4594,-3.297,0;-1.213,-6.8941,0;4.1581,5.0656,0;2.0326,2.1532,0;-1.2862,-2.3121,0;-3.0922,-7.5788,0;6.6302,6.0083,0;-1.0398,-5.9092,0;3.3918,4.4231,0;2.6449,.5973,0;1.2663,1.5107,0;5.5488,-1.5398,0;4.1834,2.22,0;4.2675,-.9412,0;6.1474,-.2585,0;5.4647,1.6214,0;3.5848,.9387,0;4.8661,.3401,0;5.2075,-.5999,0;4.5248,1.28,0;.2098,-1.3061,0;-4.5381,-5.8014,0;8.0761,7.7857,0;-2.1025,-4.453,0;-1.0032,-8.2002,0;4.8377,6.2006,0;3.2686,2.6246,0;-.47,.1707,0;1.0866,-.4924,0;-1.5579,-.3016,0;-2.2623,-.3635,0;-2.2004,-1.0679,0;-6.0093,-5.6105,0;-6.6518,-6.3768,0;-6.7137,-5.6724,0;-6.23,-7.5344,0;-5.2452,-7.7077,0;-5.8242,-8.1135,0;8.7832,5.8794,0;9.7681,6.0527,0;9.3623,5.4736,0;10.1899,7.2103,0;9.5474,7.9766,0;10.2518,7.9147,0;-.0981,-4.1122,0;.2443,-5.0518,0;.5429,-4.4108,0;-2.0068,-9.2928,0;-2.9916,-9.1195,0;-2.5858,-9.6986,0;5.5448,4.2943,0;6.5297,4.4675,0;6.1239,3.8885,0;1.8572,4.5927,0;1.5148,3.6532,0;1.2162,4.2941,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;-4.1797,-7.3194,0;-3.5372,-6.5532,0;7.7177,6.2677,0;7.0752,7.0339,0;-.967,-3.3836,0;-1.9519,-3.2103,0;-1.7055,-6.8074,0;-.7206,-6.9807,0;4.4793,4.6825,0;3.8368,5.4488,0;2.3538,1.7701,0;1.7113,2.5364,0;-1.7786,-2.2255,0;-.7937,-2.3987,0;-2.7709,-7.1957,0;-3.4134,-7.962,0;6.309,6.3914,0;6.9515,5.6251,0;-.5473,-5.9959,0;-1.5322,-5.8226,0;3.0706,4.8063,0;3.7131,4.04,0;2.4742,1.0673,0;2.8156,.1274,0;.945,1.8938,0;1.5875,1.1276,0;4.1803,-1.4335,0;6.2346,.2338,0;5.5519,2.1137,0;

Duplicates ChEBI14885_s0;ChEBI17090_s0;ChEBI50279_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14885_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14885_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14885_s0.sdf

Formula	C₄₀H₆₈O₇P₂
MW	722.92
InChIKey	RVCNKTPCHZNAAO-CMDLNCQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	117
Rotat_Bonds	27
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.99
logP	12.8101
PSA	132.91
MR	211.684
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.50101
PM7_Total_Energy_ev	-8254.70301
PM7_Electronic_Energy_ev	-104518.41334
PM7_Dipole_Debye	1.51034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-1.585
PM7_COSMO_Area_square_ang	662.16
PM7_COSMO_Volue_cubic_ang	1012.25
PM7_Electron_Affinity_ev	1.585
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	3.740982204561161
OPENEYE_Name	[(1~{S},2~{S},3~{S})-2-methyl-3-[(1~{E},5~{E},9~{E})-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl]-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate
SMILES	C(=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1C(C1(C)CCC=C(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	C/C(=CCC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)CO[P@](=O)(OP(=O)(O)O)O)/C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/f/h41-42,44H
InChI_3D	1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m0/s1
AuxInfo	1/1/N:19,20,21,22,24,25,23,26,18,27,28,29,31,32,30,33,2,3,35,36,5,6,37,38,4,34,7,40,1,39,9,10,12,13,11,14,8,15,16,17,41,43,44,42,45,46,47,48,49/E:(1,2)(3,4)(41,42,43)(44,45)/F:19,20,21,22,24,25,23,26,18,27,28,29,31,32,30,33,2,3,35,36,5,6,37,38,4,34,7,40,1,39,9,10,12,13,11,14,8,15,16,17,43,44,41,45,42,46,47,48,49/E:(1,2)(3,4)(41,42)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;w1;d2;d3;w4;w5;w6;w7;s1;s15;s15s16;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s2;s3;s4;s5;s6;s7;s8s30;s12s28;s13s29;s11s31;s14s32;s16;s17s33;;;;;;s39;;d41s43s44s47;d42s45s46s47;s1;s2;s3;s4;s5;s6;s7;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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;s43;s44;s45;/rC:-.1733,-.9849,0;-4.6247,-6.2938,0;8.1628,7.2933,0;-1.6327,-4.2818,0;-1.3863,-7.879,0;4.9244,5.7081,0;2.7988,2.7957,0;-1.1129,-1.3272,0;-5.5643,-6.6362,0;9.1023,6.9509,0;-.8665,-4.9244,0;-2.3259,-8.2213,0;5.8639,5.3658,0;2.6255,3.7806,0;;1,0,0;.5,.8682,0;-1.8791,-.6847,0;-6.3306,-5.9936,0;-5.7376,-7.621,0;9.2756,5.9661,0;9.8686,7.5935,0;.0731,-4.582,0;-2.4992,-9.2062,0;6.0372,4.3809,0;1.686,4.123,0;-.2663,1.5107,0;-3.8585,-6.9363,0;7.3965,6.6508,0;-1.4594,-3.297,0;-1.213,-6.8941,0;4.1581,5.0656,0;2.0326,2.1532,0;-1.2862,-2.3121,0;-3.0922,-7.5788,0;6.6302,6.0083,0;-1.0398,-5.9092,0;3.3918,4.4231,0;2.6449,.5973,0;1.2663,1.5107,0;5.5488,-1.5398,0;4.1834,2.22,0;4.2675,-.9412,0;6.1474,-.2585,0;5.4647,1.6214,0;3.5848,.9387,0;4.8661,.3401,0;5.2075,-.5999,0;4.5248,1.28,0;.2098,-1.3061,0;-4.5381,-5.8014,0;8.0761,7.7857,0;-2.1025,-4.453,0;-1.0032,-8.2002,0;4.8377,6.2006,0;3.2686,2.6246,0;-.47,.1707,0;1.0866,-.4924,0;-1.5579,-.3016,0;-2.2623,-.3635,0;-2.2004,-1.0679,0;-6.0093,-5.6105,0;-6.6518,-6.3768,0;-6.7137,-5.6724,0;-6.23,-7.5344,0;-5.2452,-7.7077,0;-5.8242,-8.1135,0;8.7832,5.8794,0;9.7681,6.0527,0;9.3623,5.4736,0;10.1899,7.2103,0;9.5474,7.9766,0;10.2518,7.9147,0;-.0981,-4.1122,0;.2443,-5.0518,0;.5429,-4.4108,0;-2.0068,-9.2928,0;-2.9916,-9.1195,0;-2.5858,-9.6986,0;5.5448,4.2943,0;6.5297,4.4675,0;6.1239,3.8885,0;1.8572,4.5927,0;1.5148,3.6532,0;1.2162,4.2941,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;-4.1797,-7.3194,0;-3.5372,-6.5532,0;7.7177,6.2677,0;7.0752,7.0339,0;-.967,-3.3836,0;-1.9519,-3.2103,0;-1.7055,-6.8074,0;-.7206,-6.9807,0;4.4793,4.6825,0;3.8368,5.4488,0;2.3538,1.7701,0;1.7113,2.5364,0;-1.7786,-2.2255,0;-.7937,-2.3987,0;-2.7709,-7.1957,0;-3.4134,-7.962,0;6.309,6.3914,0;6.9515,5.6251,0;-.5473,-5.9959,0;-1.5322,-5.8226,0;3.0706,4.8063,0;3.7131,4.04,0;2.4742,1.0673,0;2.8156,.1274,0;.945,1.8938,0;1.5875,1.1276,0;4.1803,-1.4335,0;6.2346,.2338,0;5.5519,2.1137,0;
Duplicates	ChEBI14885_s0;ChEBI17090_s0;ChEBI50279_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14885_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14885_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/ChEBI14885_s0.sdf