CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15259_s0 (12344)

Formula C₂₉H₆₀NO₈P

MW 581.77

InChIKey JGGNOCUEWOGWPL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 32

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 6.9642

PSA 121.33

MR 159.829

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.5442

PM7_Total_Energy_ev -7099.516

PM7_Electronic_Energy_ev -73934.02065

PM7_Dipole_Debye 14.88194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.761

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 631.05

PM7_COSMO_Volue_cubic_ang 802.13

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 7.761

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -3.966

PM7_Electronigativity_ev 3.966

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 2.0723525691699605

OPENEYE_Name [(2~{R})-2-(4-carboxybutoxy)-3-hexadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=O)(CCCCOC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)OCCCCC(=O)O

InChI 1/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-26-28(36-24-20-18-21-29(31)32)27-38-39(33,34)37-25-22-30(2,3)4/h28H,5-27H2,1-4H3,(H-,31,32,33,34)/f/h31H

InChI_3D 1S/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-26-28(36-24-20-18-21-29(31)32)27-38-39(33,34)37-25-22-30(2,3)4/h28H,5-27H2,1-4H3,(H-,31,32,33,34)/p+1/t28-/m1/s1

AuxInfo 1/2/N:2,3,4,5,7,9,10,11,12,13,14,15,16,17,18,19,20,8,22,21,6,23,24,25,26,27,28,29,1,30,32,34,31,33,35,36,37,38,39/E:(2,3,4)(31,32)(33,34)/F:2,3,4,5,7,9,10,11,12,13,14,15,16,17,18,19,20,8,22,21,6,23,24,25,26,27,28,29,1,30,34,32,31,33,35,36,37,38,39/E:(2,3,4)(33,34)/CRV:30+1,33-1/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s8;s20;;s22;s21;s23;;;s27s28;s3s4s5s23;;d1;;s1;s24s27;s25s29;s26;s28;s31d33s37s38;s2;s2;s2;s3;s3;s3;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;s28;s29;s34;/rC:;12.5885,-14.1962,0;-9.9282,-1.1962,0;-8.5622,-.8301,0;-9.5622,-2.5622,0;-.5,-.866,0;11.7224,-13.6962,0;-1,-1.7321,0;10.8564,-13.1962,0;9.9904,-12.6962,0;9.1244,-12.1962,0;8.2583,-11.6962,0;7.3923,-11.1962,0;6.5263,-10.6962,0;5.6603,-10.1962,0;4.7942,-9.6962,0;3.9282,-9.1962,0;3.0622,-8.6962,0;2.1962,-8.1962,0;1.3301,-7.6962,0;-1.5,-2.5981,0;.4641,-7.1962,0;-8.1962,-2.1962,0;-.4019,-6.6962,0;-2,-3.4641,0;-7.3301,-2.6962,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-3,-5.1962,0;-9.0622,-1.6962,0;-5.0981,-2.8301,0;1,0,0;-6.0981,-4.5622,0;-.5,.866,0;-1.2679,-6.1962,0;-2.5,-4.3301,0;-6.4641,-3.1962,0;-4.7321,-4.1962,0;-5.5981,-3.6962,0;12.8385,-13.7631,0;12.3385,-14.6292,0;13.0215,-14.4462,0;-10.1782,-1.6292,0;-9.6782,-.7631,0;-10.3612,-.9462,0;-8.9952,-.5801,0;-8.1292,-1.0801,0;-8.3122,-.3971,0;-9.9952,-2.3122,0;-9.1292,-2.8122,0;-9.8122,-2.9952,0;-.933,-.616,0;-.067,-1.116,0;11.4724,-14.1292,0;11.9724,-13.2631,0;-1.433,-1.4821,0;-.567,-1.9821,0;10.6064,-13.6292,0;11.1064,-12.7631,0;10.2404,-12.2631,0;9.7404,-13.1292,0;9.3744,-11.7631,0;8.8744,-12.6292,0;8.5083,-11.2631,0;8.0083,-12.1292,0;7.6423,-10.7631,0;7.1423,-11.6292,0;6.7763,-10.2631,0;6.2763,-11.1292,0;5.9103,-9.7631,0;5.4103,-10.6292,0;5.0442,-9.2631,0;4.5442,-10.1292,0;4.1782,-8.7631,0;3.6782,-9.6292,0;3.3122,-8.2631,0;2.8122,-9.1292,0;2.4462,-7.7631,0;1.9462,-8.6292,0;1.5801,-7.2631,0;1.0801,-8.1292,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.7141,-6.7631,0;.2141,-7.6292,0;-8.4462,-2.6292,0;-7.9462,-1.7631,0;-.1519,-6.2631,0;-.6519,-7.1292,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-7.5801,-3.1292,0;-7.0801,-2.2631,0;-2.384,-6.1292,0;-1.884,-5.2631,0;-3.616,-4.2631,0;-4.116,-5.1292,0;-3.25,-5.6292,0;-.25,1.299,0;

Duplicates DB15259_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15259_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15259_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15259_s0.sdf

Formula	C₂₉H₆₀NO₈P
MW	581.77
InChIKey	JGGNOCUEWOGWPL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	32
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	6.9642
PSA	121.33
MR	159.829
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.5442
PM7_Total_Energy_ev	-7099.516
PM7_Electronic_Energy_ev	-73934.02065
PM7_Dipole_Debye	14.88194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.761
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	631.05
PM7_COSMO_Volue_cubic_ang	802.13
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	7.761
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-3.966
PM7_Electronigativity_ev	3.966
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	2.0723525691699605
OPENEYE_Name	[(2~{R})-2-(4-carboxybutoxy)-3-hexadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCOC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)OCCCCC(=O)O
InChI	1/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-26-28(36-24-20-18-21-29(31)32)27-38-39(33,34)37-25-22-30(2,3)4/h28H,5-27H2,1-4H3,(H-,31,32,33,34)/f/h31H
InChI_3D	1S/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-26-28(36-24-20-18-21-29(31)32)27-38-39(33,34)37-25-22-30(2,3)4/h28H,5-27H2,1-4H3,(H-,31,32,33,34)/p+1/t28-/m1/s1
AuxInfo	1/2/N:2,3,4,5,7,9,10,11,12,13,14,15,16,17,18,19,20,8,22,21,6,23,24,25,26,27,28,29,1,30,32,34,31,33,35,36,37,38,39/E:(2,3,4)(31,32)(33,34)/F:2,3,4,5,7,9,10,11,12,13,14,15,16,17,18,19,20,8,22,21,6,23,24,25,26,27,28,29,1,30,34,32,31,33,35,36,37,38,39/E:(2,3,4)(33,34)/CRV:30+1,33-1/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s8;s20;;s22;s21;s23;;;s27s28;s3s4s5s23;;d1;;s1;s24s27;s25s29;s26;s28;s31d33s37s38;s2;s2;s2;s3;s3;s3;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;s28;s29;s34;/rC:;12.5885,-14.1962,0;-9.9282,-1.1962,0;-8.5622,-.8301,0;-9.5622,-2.5622,0;-.5,-.866,0;11.7224,-13.6962,0;-1,-1.7321,0;10.8564,-13.1962,0;9.9904,-12.6962,0;9.1244,-12.1962,0;8.2583,-11.6962,0;7.3923,-11.1962,0;6.5263,-10.6962,0;5.6603,-10.1962,0;4.7942,-9.6962,0;3.9282,-9.1962,0;3.0622,-8.6962,0;2.1962,-8.1962,0;1.3301,-7.6962,0;-1.5,-2.5981,0;.4641,-7.1962,0;-8.1962,-2.1962,0;-.4019,-6.6962,0;-2,-3.4641,0;-7.3301,-2.6962,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-3,-5.1962,0;-9.0622,-1.6962,0;-5.0981,-2.8301,0;1,0,0;-6.0981,-4.5622,0;-.5,.866,0;-1.2679,-6.1962,0;-2.5,-4.3301,0;-6.4641,-3.1962,0;-4.7321,-4.1962,0;-5.5981,-3.6962,0;12.8385,-13.7631,0;12.3385,-14.6292,0;13.0215,-14.4462,0;-10.1782,-1.6292,0;-9.6782,-.7631,0;-10.3612,-.9462,0;-8.9952,-.5801,0;-8.1292,-1.0801,0;-8.3122,-.3971,0;-9.9952,-2.3122,0;-9.1292,-2.8122,0;-9.8122,-2.9952,0;-.933,-.616,0;-.067,-1.116,0;11.4724,-14.1292,0;11.9724,-13.2631,0;-1.433,-1.4821,0;-.567,-1.9821,0;10.6064,-13.6292,0;11.1064,-12.7631,0;10.2404,-12.2631,0;9.7404,-13.1292,0;9.3744,-11.7631,0;8.8744,-12.6292,0;8.5083,-11.2631,0;8.0083,-12.1292,0;7.6423,-10.7631,0;7.1423,-11.6292,0;6.7763,-10.2631,0;6.2763,-11.1292,0;5.9103,-9.7631,0;5.4103,-10.6292,0;5.0442,-9.2631,0;4.5442,-10.1292,0;4.1782,-8.7631,0;3.6782,-9.6292,0;3.3122,-8.2631,0;2.8122,-9.1292,0;2.4462,-7.7631,0;1.9462,-8.6292,0;1.5801,-7.2631,0;1.0801,-8.1292,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.7141,-6.7631,0;.2141,-7.6292,0;-8.4462,-2.6292,0;-7.9462,-1.7631,0;-.1519,-6.2631,0;-.6519,-7.1292,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-7.5801,-3.1292,0;-7.0801,-2.2631,0;-2.384,-6.1292,0;-1.884,-5.2631,0;-3.616,-4.2631,0;-4.116,-5.1292,0;-3.25,-5.6292,0;-.25,1.299,0;
Duplicates	DB15259_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15259_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15259_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15259_s0.sdf