CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187285_s0_p0 (101718)

Formula C₃₀H₆₀NO₉P

MW 609.78

InChIKey QBDJBTWFUFKIHA-BEFZCSJLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 100

Rotat_Bonds 34

Unbranched_Chain 21

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.02

logP 7.2226

PSA 167.58

MR 165.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.73771

PM7_Total_Energy_ev -7518.42798

PM7_Electronic_Energy_ev -87670.00399

PM7_Dipole_Debye 4.92594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 545.1

PM7_COSMO_Volue_cubic_ang 844.22

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 2.736913602526506

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxytricos-16-enoxy]propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCCCCCCCCCCCCCC(COCC(COP(=O)(O)OCC(C(=O)O)N)O)OC)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC

InChI 1/C30H60NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(37-2)25-38-23-27(32)24-39-41(35,36)40-26-29(31)30(33)34/h8-9,27-29,32H,3-7,10-26,31H2,1-2H3,(H,33,34)(H,35,36)/f/h33,35H

InChI_3D 1S/C30H60NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(37-2)25-38-23-27(32)24-39-41(35,36)40-26-29(31)30(33)34/h8-9,27-29,32H,3-7,10-26,31H2,1-2H3,(H,33,34)(H,35,36)/b9-8-/t27-,28+,29+/m1/s1

AuxInfo 1/1/N:4,5,8,11,12,9,6,1,2,7,10,13,14,15,16,17,18,19,20,21,22,23,26,27,25,24,30,29,28,3,31,35,32,34,33,36,37,38,40,39,41/E:(33,34)(35,36)/F:4,5,8,11,12,9,6,1,2,7,10,13,14,15,16,17,18,19,20,21,22,23,26,27,25,24,30,29,28,3,31,35,34,32,36,33,37,38,40,39,41/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9s11;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;;;;;s3s24;s23s25;s26s27;s28;d3;;s3;s30;;s5s29;s25s26;s24;s27;d33s36s39s40;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s29;s30;s31;s31;s34;s35;s36;/rC:;-.5,-.866,0;6.9019,-19.6865,0;-3,5.1962,0;4.7679,-13.9904,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;6,-12.1244,0;8.2679,-20.0526,0;7,-13.8564,0;8,-15.5885,0;9,-17.3205,0;7.4019,-20.5526,0;6.5,-12.9904,0;8.5,-16.4545,0;6.5359,-21.0526,0;5.9019,-19.6865,0;10.5,-19.9186,0;7.4019,-18.8205,0;7.634,-16.9545,0;10.866,-18.5526,0;5.634,-13.4904,0;7.5,-14.7224,0;9.134,-19.5526,0;9.5,-18.1865,0;10,-19.0526,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;4.5179,-13.5574,0;5.0179,-14.4234,0;4.3349,-14.2404,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.067,-8.0442,0;3.933,-7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.067,-9.7763,0;4.933,-9.2763,0;4.567,-10.6423,0;5.433,-10.1423,0;5.067,-11.5083,0;5.933,-11.0083,0;5.567,-12.3744,0;6.433,-11.8744,0;8.5179,-20.4856,0;8.0179,-19.6196,0;6.567,-14.1064,0;7.433,-13.6064,0;8.433,-15.3385,0;7.567,-15.8385,0;8.567,-17.5705,0;9.433,-17.0705,0;7.6519,-20.9856,0;6.933,-12.7404,0;8.933,-16.2045,0;6.1029,-20.8026,0;6.5359,-21.5526,0;7.1519,-18.3875,0;7.201,-16.7045,0;11.299,-18.8026,0;

Duplicates ChEBI187285_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187285_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187285_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187285_s0_p0.sdf

Formula	C₃₀H₆₀NO₉P
MW	609.78
InChIKey	QBDJBTWFUFKIHA-BEFZCSJLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	100
Rotat_Bonds	34
Unbranched_Chain	21
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.02
logP	7.2226
PSA	167.58
MR	165.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.73771
PM7_Total_Energy_ev	-7518.42798
PM7_Electronic_Energy_ev	-87670.00399
PM7_Dipole_Debye	4.92594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	545.1
PM7_COSMO_Volue_cubic_ang	844.22
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	2.736913602526506
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxytricos-16-enoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCCCCCCCCCCC(COCC(COP(=O)(O)OCC(C(=O)O)N)O)OC)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC
InChI	1/C30H60NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(37-2)25-38-23-27(32)24-39-41(35,36)40-26-29(31)30(33)34/h8-9,27-29,32H,3-7,10-26,31H2,1-2H3,(H,33,34)(H,35,36)/f/h33,35H
InChI_3D	1S/C30H60NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(37-2)25-38-23-27(32)24-39-41(35,36)40-26-29(31)30(33)34/h8-9,27-29,32H,3-7,10-26,31H2,1-2H3,(H,33,34)(H,35,36)/b9-8-/t27-,28+,29+/m1/s1
AuxInfo	1/1/N:4,5,8,11,12,9,6,1,2,7,10,13,14,15,16,17,18,19,20,21,22,23,26,27,25,24,30,29,28,3,31,35,32,34,33,36,37,38,40,39,41/E:(33,34)(35,36)/F:4,5,8,11,12,9,6,1,2,7,10,13,14,15,16,17,18,19,20,21,22,23,26,27,25,24,30,29,28,3,31,35,34,32,36,33,37,38,40,39,41/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s4;s6;s7;s8;s9s11;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;;;;;s3s24;s23s25;s26s27;s28;d3;;s3;s30;;s5s29;s25s26;s24;s27;d33s36s39s40;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s29;s30;s31;s31;s34;s35;s36;/rC:;-.5,-.866,0;6.9019,-19.6865,0;-3,5.1962,0;4.7679,-13.9904,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;6,-12.1244,0;8.2679,-20.0526,0;7,-13.8564,0;8,-15.5885,0;9,-17.3205,0;7.4019,-20.5526,0;6.5,-12.9904,0;8.5,-16.4545,0;6.5359,-21.0526,0;5.9019,-19.6865,0;10.5,-19.9186,0;7.4019,-18.8205,0;7.634,-16.9545,0;10.866,-18.5526,0;5.634,-13.4904,0;7.5,-14.7224,0;9.134,-19.5526,0;9.5,-18.1865,0;10,-19.0526,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;4.5179,-13.5574,0;5.0179,-14.4234,0;4.3349,-14.2404,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.067,-8.0442,0;3.933,-7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;4.067,-9.7763,0;4.933,-9.2763,0;4.567,-10.6423,0;5.433,-10.1423,0;5.067,-11.5083,0;5.933,-11.0083,0;5.567,-12.3744,0;6.433,-11.8744,0;8.5179,-20.4856,0;8.0179,-19.6196,0;6.567,-14.1064,0;7.433,-13.6064,0;8.433,-15.3385,0;7.567,-15.8385,0;8.567,-17.5705,0;9.433,-17.0705,0;7.6519,-20.9856,0;6.933,-12.7404,0;8.933,-16.2045,0;6.1029,-20.8026,0;6.5359,-21.5526,0;7.1519,-18.3875,0;7.201,-16.7045,0;11.299,-18.8026,0;
Duplicates	ChEBI187285_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187285_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187285_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187285_s0_p0.sdf