CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191918_s0_p0 (105636)

Formula C₃₅H₆₉N₂O₆P

MW 644.91

InChIKey CKKDLMNKUBVQFV-ITJNHIRMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 36

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.05

logP 10.1401

PSA 140.92

MR 188.277

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.58047

PM7_Total_Energy_ev -7555.65076

PM7_Electronic_Energy_ev -77983.2926

PM7_Dipole_Debye 3.59384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 766.46

PM7_COSMO_Volue_cubic_ang 903.51

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 2.732841922005571

OPENEYE_Name 2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-(nonadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate

SMILES C(=CCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCC)O)CO[P@](=O)(OCCN)O

InChI 1/C35H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-12-10-8-6-4-2/h22,24,26,28,33-34,38H,3-21,23,25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/f/h37,40H

InChI_3D 1S/C35H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-12-10-8-6-4-2/h22,24,26,28,33-34,38H,3-21,23,25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b24-22+,28-26+/t33-,34-/m0/s1

AuxInfo 1/1/N:7,6,11,10,15,14,19,18,21,16,23,12,25,27,29,30,28,26,24,8,22,3,20,1,17,2,13,4,9,31,32,33,35,34,5,36,37,40,38,39,41,42,43,44/E:(40,41)/F:7,6,11,10,15,14,19,18,21,16,23,12,25,27,29,30,28,26,24,8,22,3,20,1,17,2,13,4,9,31,32,33,35,34,5,36,37,40,38,41,39,42,43,44/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;;s31;;s4;s33s34;s31;s5s35;d5;;s34;;s32;s33;d39s41s42s43;s1;s2;s3;s4;s6;s6;s6;s7;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;s35;s36;s36;s37;s40;s41;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.634,-4.0981,0;-7.5,.866,0;13.9545,-13.0981,0;-1.5,.866,0;-.7679,-4.5981,0;-6.5,.866,0;13.0885,-12.5981,0;-2.5,.866,0;.0981,-5.0981,0;-5.5,.866,0;12.2224,-12.0981,0;-3.5,.866,0;.9641,-5.5981,0;-4.5,.866,0;11.3564,-11.5981,0;1.8301,-6.0981,0;10.4904,-11.0981,0;2.6962,-6.5981,0;9.6244,-10.5981,0;3.5622,-7.0981,0;8.7583,-10.0981,0;4.4282,-7.5981,0;7.8923,-9.5981,0;5.2942,-8.0981,0;7.0263,-9.0981,0;6.1603,-8.5981,0;-6.5981,-3.6962,0;-5.7321,-4.1962,0;-3,-3.4641,0;-2,-1.7321,0;-2.5,-2.5981,0;-7.4641,-3.1962,0;-1.634,-3.0981,0;-2.5,-4.5981,0;-4.5,-6.0622,0;-2.866,-1.2321,0;-3.134,-5.6962,0;-4.866,-4.6962,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-7.5,1.366,0;-7.5,.366,0;-8,.866,0;13.7045,-13.5311,0;14.2045,-12.6651,0;14.3875,-13.3481,0;-1.5,.366,0;-1.5,1.366,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;-6.5,.366,0;-6.5,1.366,0;13.3385,-12.1651,0;12.8385,-13.0311,0;-2.5,1.366,0;-2.5,.366,0;-.1519,-5.5311,0;.3481,-4.6651,0;-5.5,.366,0;-5.5,1.366,0;12.4724,-11.6651,0;11.9724,-12.5311,0;-3.5,1.366,0;-3.5,.366,0;.7141,-6.0311,0;1.2141,-5.1651,0;-4.5,.366,0;-4.5,1.366,0;11.6064,-11.1651,0;11.1064,-12.0311,0;1.5801,-6.5311,0;2.0801,-5.6651,0;10.7404,-10.6651,0;10.2404,-11.5311,0;2.4462,-7.0311,0;2.9462,-6.1651,0;9.8744,-10.1651,0;9.3744,-11.0311,0;3.3122,-7.5311,0;3.8122,-6.6651,0;9.0083,-9.6651,0;8.5083,-10.5311,0;4.1782,-8.0311,0;4.6782,-7.1651,0;8.1423,-9.1651,0;7.6423,-10.0311,0;5.0442,-8.5311,0;5.5442,-7.6651,0;7.2763,-8.6651,0;6.7763,-9.5311,0;5.9103,-9.0311,0;6.4103,-8.1651,0;-6.8481,-4.1292,0;-6.3481,-3.2631,0;-5.4821,-3.7631,0;-5.9821,-4.6292,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-7.8971,-3.4462,0;-7.4641,-2.6962,0;-1.201,-2.8481,0;-2.866,-.7321,0;-3.134,-6.1962,0;

Duplicates ChEBI191918_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191918_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191918_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191918_s0_p0.sdf

Formula	C₃₅H₆₉N₂O₆P
MW	644.91
InChIKey	CKKDLMNKUBVQFV-ITJNHIRMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	36
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.05
logP	10.1401
PSA	140.92
MR	188.277
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.58047
PM7_Total_Energy_ev	-7555.65076
PM7_Electronic_Energy_ev	-77983.2926
PM7_Dipole_Debye	3.59384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	766.46
PM7_COSMO_Volue_cubic_ang	903.51
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	2.732841922005571
OPENEYE_Name	2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-(nonadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
SMILES	C(=CCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCC)O)CO[P@](=O)(OCCN)O
InChI	1/C35H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-12-10-8-6-4-2/h22,24,26,28,33-34,38H,3-21,23,25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/f/h37,40H
InChI_3D	1S/C35H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-12-10-8-6-4-2/h22,24,26,28,33-34,38H,3-21,23,25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b24-22+,28-26+/t33-,34-/m0/s1
AuxInfo	1/1/N:7,6,11,10,15,14,19,18,21,16,23,12,25,27,29,30,28,26,24,8,22,3,20,1,17,2,13,4,9,31,32,33,35,34,5,36,37,40,38,39,41,42,43,44/E:(40,41)/F:7,6,11,10,15,14,19,18,21,16,23,12,25,27,29,30,28,26,24,8,22,3,20,1,17,2,13,4,9,31,32,33,35,34,5,36,37,40,38,41,39,42,43,44/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;;s31;;s4;s33s34;s31;s5s35;d5;;s34;;s32;s33;d39s41s42s43;s1;s2;s3;s4;s6;s6;s6;s7;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;s35;s36;s36;s37;s40;s41;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.634,-4.0981,0;-7.5,.866,0;13.9545,-13.0981,0;-1.5,.866,0;-.7679,-4.5981,0;-6.5,.866,0;13.0885,-12.5981,0;-2.5,.866,0;.0981,-5.0981,0;-5.5,.866,0;12.2224,-12.0981,0;-3.5,.866,0;.9641,-5.5981,0;-4.5,.866,0;11.3564,-11.5981,0;1.8301,-6.0981,0;10.4904,-11.0981,0;2.6962,-6.5981,0;9.6244,-10.5981,0;3.5622,-7.0981,0;8.7583,-10.0981,0;4.4282,-7.5981,0;7.8923,-9.5981,0;5.2942,-8.0981,0;7.0263,-9.0981,0;6.1603,-8.5981,0;-6.5981,-3.6962,0;-5.7321,-4.1962,0;-3,-3.4641,0;-2,-1.7321,0;-2.5,-2.5981,0;-7.4641,-3.1962,0;-1.634,-3.0981,0;-2.5,-4.5981,0;-4.5,-6.0622,0;-2.866,-1.2321,0;-3.134,-5.6962,0;-4.866,-4.6962,0;-3.5,-4.3301,0;-4,-5.1962,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-7.5,1.366,0;-7.5,.366,0;-8,.866,0;13.7045,-13.5311,0;14.2045,-12.6651,0;14.3875,-13.3481,0;-1.5,.366,0;-1.5,1.366,0;-1.0179,-5.0311,0;-.5179,-4.1651,0;-6.5,.366,0;-6.5,1.366,0;13.3385,-12.1651,0;12.8385,-13.0311,0;-2.5,1.366,0;-2.5,.366,0;-.1519,-5.5311,0;.3481,-4.6651,0;-5.5,.366,0;-5.5,1.366,0;12.4724,-11.6651,0;11.9724,-12.5311,0;-3.5,1.366,0;-3.5,.366,0;.7141,-6.0311,0;1.2141,-5.1651,0;-4.5,.366,0;-4.5,1.366,0;11.6064,-11.1651,0;11.1064,-12.0311,0;1.5801,-6.5311,0;2.0801,-5.6651,0;10.7404,-10.6651,0;10.2404,-11.5311,0;2.4462,-7.0311,0;2.9462,-6.1651,0;9.8744,-10.1651,0;9.3744,-11.0311,0;3.3122,-7.5311,0;3.8122,-6.6651,0;9.0083,-9.6651,0;8.5083,-10.5311,0;4.1782,-8.0311,0;4.6782,-7.1651,0;8.1423,-9.1651,0;7.6423,-10.0311,0;5.0442,-8.5311,0;5.5442,-7.6651,0;7.2763,-8.6651,0;6.7763,-9.5311,0;5.9103,-9.0311,0;6.4103,-8.1651,0;-6.8481,-4.1292,0;-6.3481,-3.2631,0;-5.4821,-3.7631,0;-5.9821,-4.6292,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-1.567,-1.9821,0;-2.933,-2.3481,0;-7.8971,-3.4462,0;-7.4641,-2.6962,0;-1.201,-2.8481,0;-2.866,-.7321,0;-3.134,-6.1962,0;
Duplicates	ChEBI191918_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191918_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191918_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191918_s0_p0.sdf