CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186835_s0_p0 (101320)

Formula C₃₆H₇₄NO₇P

MW 663.96

InChIKey UNVVBZCYZBRZSQ-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 39

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.46

logP 11.2799

PSA 127.12

MR 192.239

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -511.22904

PM7_Total_Energy_ev -7855.98169

PM7_Electronic_Energy_ev -87525.00593

PM7_Dipole_Debye 1.0649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.715

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 736.19

PM7_COSMO_Volue_cubic_ang 950.31

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 9.715

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 2.7635704755756403

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-octadecoxy-ethyl] tridecanoate

SMILES C(=O)(CCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C36H74NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-14-12-10-8-6-4-2/h35H,3-34,37H2,1-2H3,(H,39,40)/f/h39H

InChI_3D 1S/C36H74NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-14-12-10-8-6-4-2/h35H,3-34,37H2,1-2H3,(H,39,40)/t35-/m1/s1

AuxInfo 1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,20,19,21,22,23,24,25,26,16,27,13,28,10,29,7,30,4,31,32,33,34,35,36,1,37,38,39,40,42,43,44,41,45/E:(39,40)/F:3,2,6,5,9,8,12,11,15,14,18,17,20,19,21,22,23,24,25,26,16,27,13,28,10,29,7,30,4,31,32,33,34,35,36,1,37,38,40,39,42,43,44,41,45/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;;s30;s31;;;s34s35;s31;d1;;;s1s36;s32s34;s33;s35;d39s40s43s44;s2;s2;s2;s3;s3;s3;s4;s4;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s37;s40;/rC:;-6,-10.3923,0;17.3205,-8.2679,0;-.5,-.866,0;-5.5,-9.5263,0;16.4545,-7.7679,0;-1,-1.7321,0;-5,-8.6603,0;15.5885,-7.2679,0;-1.5,-2.5981,0;-4.5,-7.7942,0;14.7224,-6.7679,0;-2,-3.4641,0;-4,-6.9282,0;13.8564,-6.2679,0;-2.5,-4.3301,0;-3.5,-6.0622,0;12.9904,-5.7679,0;-3,-5.1962,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;-4.0981,.634,0;2.5981,.2321,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-4.5981,-.232,0;1,0,0;-3.4641,3.7321,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;17.0705,-8.701,0;17.5705,-7.8349,0;17.7535,-8.5179,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;16.7045,-7.3349,0;16.2045,-8.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;15.8385,-6.8349,0;15.3385,-7.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;13.6064,-6.701,0;14.1064,-5.8349,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;12.7404,-6.201,0;13.2404,-5.3349,0;-2.567,-5.4462,0;-3.433,-4.9462,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;-3.6651,.384,0;-4.5311,.884,0;2.3481,-.201,0;2.8481,.6651,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-4.3481,-.6651,0;-5.0981,-.232,0;-2.3481,4.5311,0;

Duplicates ChEBI186835_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186835_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186835_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186835_s0_p0.sdf

Formula	C₃₆H₇₄NO₇P
MW	663.96
InChIKey	UNVVBZCYZBRZSQ-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	39
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.46
logP	11.2799
PSA	127.12
MR	192.239
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-511.22904
PM7_Total_Energy_ev	-7855.98169
PM7_Electronic_Energy_ev	-87525.00593
PM7_Dipole_Debye	1.0649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.715
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	736.19
PM7_COSMO_Volue_cubic_ang	950.31
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	9.715
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	2.7635704755756403
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-octadecoxy-ethyl] tridecanoate
SMILES	C(=O)(CCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C36H74NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-14-12-10-8-6-4-2/h35H,3-34,37H2,1-2H3,(H,39,40)/f/h39H
InChI_3D	1S/C36H74NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-14-12-10-8-6-4-2/h35H,3-34,37H2,1-2H3,(H,39,40)/t35-/m1/s1
AuxInfo	1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,20,19,21,22,23,24,25,26,16,27,13,28,10,29,7,30,4,31,32,33,34,35,36,1,37,38,39,40,42,43,44,41,45/E:(39,40)/F:3,2,6,5,9,8,12,11,15,14,18,17,20,19,21,22,23,24,25,26,16,27,13,28,10,29,7,30,4,31,32,33,34,35,36,1,37,38,40,39,42,43,44,41,45/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;;s30;s31;;;s34s35;s31;d1;;;s1s36;s32s34;s33;s35;d39s40s43s44;s2;s2;s2;s3;s3;s3;s4;s4;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s37;s40;/rC:;-6,-10.3923,0;17.3205,-8.2679,0;-.5,-.866,0;-5.5,-9.5263,0;16.4545,-7.7679,0;-1,-1.7321,0;-5,-8.6603,0;15.5885,-7.2679,0;-1.5,-2.5981,0;-4.5,-7.7942,0;14.7224,-6.7679,0;-2,-3.4641,0;-4,-6.9282,0;13.8564,-6.2679,0;-2.5,-4.3301,0;-3.5,-6.0622,0;12.9904,-5.7679,0;-3,-5.1962,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;-4.0981,.634,0;2.5981,.2321,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-4.5981,-.232,0;1,0,0;-3.4641,3.7321,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;17.0705,-8.701,0;17.5705,-7.8349,0;17.7535,-8.5179,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;16.7045,-7.3349,0;16.2045,-8.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;15.8385,-6.8349,0;15.3385,-7.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;13.6064,-6.701,0;14.1064,-5.8349,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;12.7404,-6.201,0;13.2404,-5.3349,0;-2.567,-5.4462,0;-3.433,-4.9462,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;-3.6651,.384,0;-4.5311,.884,0;2.3481,-.201,0;2.8481,.6651,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;-4.3481,-.6651,0;-5.0981,-.232,0;-2.3481,4.5311,0;
Duplicates	ChEBI186835_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186835_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186835_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186835_s0_p0.sdf