CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180641_s0_p0 (96441)

Formula C₄₂H₇₂NO₉P

MW 766.01

InChIKey RSBNBTAGNMMFRQ-NZXRQGFGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 124

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.22

logP 11.6872

PSA 164.42

MR 220.009

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.7239

PM7_Total_Energy_ev -9153.08967

PM7_Electronic_Energy_ev -113237.4627

PM7_Dipole_Debye 1.62039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 761.7

PM7_COSMO_Volue_cubic_ang 1049.84

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.8145479839660457

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC

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

InChI 1/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,39-40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/f/h45,47H

InChI_3D 1S/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,39-40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,19-17-,22-21-,28-26-,35-33-/t39-,40+/m1/s1

AuxInfo 1/1/N:15,16,21,25,9,28,7,30,19,32,5,34,3,36,17,37,1,35,2,18,4,6,33,20,31,8,29,10,27,22,23,26,11,24,12,39,40,38,42,41,13,14,43,44,45,47,46,48,49,52,51,50,53/E:(45,46)(47,48)/F:15,16,21,25,9,28,7,30,19,32,5,34,3,36,17,37,1,35,2,18,4,6,33,20,31,8,29,10,27,22,23,26,11,24,12,39,40,38,42,41,13,14,43,44,47,45,48,46,49,52,51,50,53/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s13;s16;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;;s14s38;s39s40;s41;d13;d14;;s14;;s12s39;s13s42;s38;s40;d46s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s47;s48;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;1.4019,-12.8923,0;2.2679,-12.3923,0;2.5,-9.5263,0;4.232,-6.7942,0;-2,6.9282,0;-11.5981,-13.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;1.4019,-13.8923,0;2,-8.6603,0;-10.5981,-13.8923,0;1.5,-7.7942,0;.4019,-13.8923,0;-9.5981,-13.8923,0;-.5981,-13.8923,0;-8.5981,-13.8923,0;-1.5981,-13.8923,0;-7.5981,-13.8923,0;-2.5981,-13.8923,0;-6.5981,-13.8923,0;-3.5981,-13.8923,0;-5.5981,-13.8923,0;-4.5981,-13.8923,0;5.5981,-7.1603,0;3.134,-10.8923,0;4.866,-9.8923,0;5.0981,-6.2942,0;4,-10.3923,0;4.5981,-5.4282,0;2,-10.3923,0;3.366,-6.2942,0;7.4641,-8.3923,0;4.232,-7.7942,0;7.0981,-9.7583,0;2.2679,-11.3923,0;3.5,-9.5263,0;6.0981,-8.0263,0;5.732,-9.3923,0;6.5981,-8.8923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;.9689,-12.6423,0;2.701,-12.6423,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5981,-14.3923,0;-11.5981,-13.3923,0;-12.0981,-13.8923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;1.4019,-14.3923,0;1.9019,-13.8923,0;1.567,-8.9103,0;2.433,-8.4103,0;-10.5981,-13.3923,0;-10.5981,-14.3923,0;1.933,-7.5442,0;1.067,-8.0442,0;.4019,-14.3923,0;.4019,-13.3923,0;-9.5981,-13.3923,0;-9.5981,-14.3923,0;-.5981,-14.3923,0;-.5981,-13.3923,0;-8.5981,-13.3923,0;-8.5981,-14.3923,0;-1.5981,-14.3923,0;-1.5981,-13.3923,0;-7.5981,-13.3923,0;-7.5981,-14.3923,0;-2.5981,-14.3923,0;-2.5981,-13.3923,0;-6.5981,-13.3923,0;-6.5981,-14.3923,0;-3.5981,-14.3923,0;-3.5981,-13.3923,0;-5.5981,-13.3923,0;-5.5981,-14.3923,0;-4.5981,-14.3923,0;-4.5981,-13.3923,0;6.0311,-6.9103,0;5.1651,-7.4103,0;3.384,-11.3253,0;2.884,-10.4593,0;4.616,-9.4593,0;5.116,-10.3253,0;5.5311,-6.0442,0;4.25,-10.8253,0;4.0981,-5.4282,0;4.8481,-4.9952,0;3.799,-8.0442,0;7.5981,-9.7583,0;

Duplicates ChEBI180641_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p0.sdf

Formula	C₄₂H₇₂NO₉P
MW	766.01
InChIKey	RSBNBTAGNMMFRQ-NZXRQGFGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	124
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.22
logP	11.6872
PSA	164.42
MR	220.009
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.7239
PM7_Total_Energy_ev	-9153.08967
PM7_Electronic_Energy_ev	-113237.4627
PM7_Dipole_Debye	1.62039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	761.7
PM7_COSMO_Volue_cubic_ang	1049.84
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.8145479839660457
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,39-40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/f/h45,47H
InChI_3D	1S/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,39-40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,19-17-,22-21-,28-26-,35-33-/t39-,40+/m1/s1
AuxInfo	1/1/N:15,16,21,25,9,28,7,30,19,32,5,34,3,36,17,37,1,35,2,18,4,6,33,20,31,8,29,10,27,22,23,26,11,24,12,39,40,38,42,41,13,14,43,44,45,47,46,48,49,52,51,50,53/E:(45,46)(47,48)/F:15,16,21,25,9,28,7,30,19,32,5,34,3,36,17,37,1,35,2,18,4,6,33,20,31,8,29,10,27,22,23,26,11,24,12,39,40,38,42,41,13,14,43,44,47,45,48,46,49,52,51,50,53/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s13;s16;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;;s14s38;s39s40;s41;d13;d14;;s14;;s12s39;s13s42;s38;s40;d46s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s47;s48;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;1.4019,-12.8923,0;2.2679,-12.3923,0;2.5,-9.5263,0;4.232,-6.7942,0;-2,6.9282,0;-11.5981,-13.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;1.4019,-13.8923,0;2,-8.6603,0;-10.5981,-13.8923,0;1.5,-7.7942,0;.4019,-13.8923,0;-9.5981,-13.8923,0;-.5981,-13.8923,0;-8.5981,-13.8923,0;-1.5981,-13.8923,0;-7.5981,-13.8923,0;-2.5981,-13.8923,0;-6.5981,-13.8923,0;-3.5981,-13.8923,0;-5.5981,-13.8923,0;-4.5981,-13.8923,0;5.5981,-7.1603,0;3.134,-10.8923,0;4.866,-9.8923,0;5.0981,-6.2942,0;4,-10.3923,0;4.5981,-5.4282,0;2,-10.3923,0;3.366,-6.2942,0;7.4641,-8.3923,0;4.232,-7.7942,0;7.0981,-9.7583,0;2.2679,-11.3923,0;3.5,-9.5263,0;6.0981,-8.0263,0;5.732,-9.3923,0;6.5981,-8.8923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;.9689,-12.6423,0;2.701,-12.6423,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5981,-14.3923,0;-11.5981,-13.3923,0;-12.0981,-13.8923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;1.4019,-14.3923,0;1.9019,-13.8923,0;1.567,-8.9103,0;2.433,-8.4103,0;-10.5981,-13.3923,0;-10.5981,-14.3923,0;1.933,-7.5442,0;1.067,-8.0442,0;.4019,-14.3923,0;.4019,-13.3923,0;-9.5981,-13.3923,0;-9.5981,-14.3923,0;-.5981,-14.3923,0;-.5981,-13.3923,0;-8.5981,-13.3923,0;-8.5981,-14.3923,0;-1.5981,-14.3923,0;-1.5981,-13.3923,0;-7.5981,-13.3923,0;-7.5981,-14.3923,0;-2.5981,-14.3923,0;-2.5981,-13.3923,0;-6.5981,-13.3923,0;-6.5981,-14.3923,0;-3.5981,-14.3923,0;-3.5981,-13.3923,0;-5.5981,-13.3923,0;-5.5981,-14.3923,0;-4.5981,-14.3923,0;-4.5981,-13.3923,0;6.0311,-6.9103,0;5.1651,-7.4103,0;3.384,-11.3253,0;2.884,-10.4593,0;4.616,-9.4593,0;5.116,-10.3253,0;5.5311,-6.0442,0;4.25,-10.8253,0;4.0981,-5.4282,0;4.8481,-4.9952,0;3.799,-8.0442,0;7.5981,-9.7583,0;
Duplicates	ChEBI180641_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180641_s0_p0.sdf