CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187302_s0_p0 (101733)

Formula C₃₂H₅₄NO₁₂P

MW 675.75

InChIKey JWSLONXEOIUDBS-OMTDIAJWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 35

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.41

logP 6.2192

PSA 215.63

MR 174.435

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -620.77077

PM7_Total_Energy_ev -8569.03596

PM7_Electronic_Energy_ev -98391.052

PM7_Dipole_Debye 2.54398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 609

PM7_COSMO_Volue_cubic_ang 883.21

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -5.616

PM7_Electronigativity_ev 5.616

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 3.6784996501049685

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)C=O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C32H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,28-29H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/f/h38,40H

InChI_3D 1S/C32H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,28-29H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/b10-9-,20-18+/t28-,29+/m1/s1

AuxInfo 1/1/N:10,16,21,25,27,23,18,12,4,3,11,17,22,26,24,20,19,1,13,2,14,15,5,29,30,28,6,32,31,7,8,9,33,34,35,36,37,38,40,39,41,42,45,44,43,46/E:(38,39)(40,41)/F:10,16,21,25,27,23,18,12,4,3,11,17,22,26,24,20,19,1,13,2,14,15,5,29,30,28,6,32,31,7,8,9,33,34,35,36,37,40,38,41,39,42,45,44,43,46/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s6;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s18;s20;s21;s22s24;s23s25;;;;s9s28;s29s30;s31;d5;d6;d7;d8;d9;;s9;;s7s29;s8s32;s28;s30;d39s41s44s45;s1;s2;s3;s4;s5;s10;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;s32;s33;s33;s40;s41;/rC:;-.5,-.866,0;3.6603,-11.1962,0;4.5263,-10.6962,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;-9.5981,-7.1603,0;11.4545,-14.6961,0;2.7942,-10.6962,0;5.3923,-11.1962,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;10.5885,-14.1961,0;1.9282,-10.1962,0;6.2583,-11.6962,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;9.7224,-13.6961,0;1.0622,-9.6962,0;7.1244,-12.1962,0;-.6699,-8.6962,0;8.8564,-13.1961,0;.1962,-9.1962,0;7.9904,-12.6961,0;-8.5981,-5.4282,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-9.0981,-6.2942,0;-5,-5.1962,0;-9.9641,-5.7942,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-10.5981,-7.1603,0;-8.4641,-3.1962,0;-9.0981,-8.0263,0;-7.0981,-2.8301,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.0981,-4.5622,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;3.6603,-11.6962,0;4.5263,-10.1962,0;-.25,1.299,0;11.2045,-15.1292,0;11.7045,-14.2631,0;11.8875,-14.9461,0;3.0442,-10.2631,0;2.5442,-11.1292,0;5.1423,-11.6292,0;5.6423,-10.7631,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;10.8385,-13.7631,0;10.3385,-14.6292,0;2.1782,-9.7631,0;1.6782,-10.6292,0;6.0083,-12.1292,0;6.5083,-11.2631,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;9.9724,-13.2631,0;9.4724,-14.1292,0;1.3122,-9.2631,0;.8122,-10.1292,0;6.8744,-12.6292,0;7.3744,-11.7631,0;-.9199,-9.1292,0;-.4199,-8.2631,0;9.1064,-12.7631,0;8.6064,-13.6292,0;.4462,-8.7631,0;-.0538,-9.6292,0;7.7404,-13.1292,0;8.2404,-12.2631,0;-9.0311,-5.1782,0;-8.1651,-5.6782,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-8.6651,-6.5442,0;-5.25,-5.6292,0;-10.3971,-6.0442,0;-9.9641,-5.2942,0;-9.3481,-8.4593,0;-7.3481,-2.3971,0;

Duplicates ChEBI187302_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p0.sdf

Formula	C₃₂H₅₄NO₁₂P
MW	675.75
InChIKey	JWSLONXEOIUDBS-OMTDIAJWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	35
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.41
logP	6.2192
PSA	215.63
MR	174.435
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-620.77077
PM7_Total_Energy_ev	-8569.03596
PM7_Electronic_Energy_ev	-98391.052
PM7_Dipole_Debye	2.54398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	609
PM7_COSMO_Volue_cubic_ang	883.21
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-5.616
PM7_Electronigativity_ev	5.616
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	3.6784996501049685
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=O)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C32H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,28-29H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/f/h38,40H
InChI_3D	1S/C32H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,28-29H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/b10-9-,20-18+/t28-,29+/m1/s1
AuxInfo	1/1/N:10,16,21,25,27,23,18,12,4,3,11,17,22,26,24,20,19,1,13,2,14,15,5,29,30,28,6,32,31,7,8,9,33,34,35,36,37,38,40,39,41,42,45,44,43,46/E:(38,39)(40,41)/F:10,16,21,25,27,23,18,12,4,3,11,17,22,26,24,20,19,1,13,2,14,15,5,29,30,28,6,32,31,7,8,9,33,34,35,36,37,40,38,41,39,42,45,44,43,46/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;;s3;s4;s6;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s18;s20;s21;s22s24;s23s25;;;;s9s28;s29s30;s31;d5;d6;d7;d8;d9;;s9;;s7s29;s8s32;s28;s30;d39s41s44s45;s1;s2;s3;s4;s5;s10;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;s32;s33;s33;s40;s41;/rC:;-.5,-.866,0;3.6603,-11.1962,0;4.5263,-10.6962,0;-.5,.866,0;-1.5,-.866,0;-3.2679,-7.1962,0;-3.5,-4.3301,0;-9.5981,-7.1603,0;11.4545,-14.6961,0;2.7942,-10.6962,0;5.3923,-11.1962,0;-2,-1.7321,0;-2.4019,-7.6962,0;-3,-3.4641,0;10.5885,-14.1961,0;1.9282,-10.1962,0;6.2583,-11.6962,0;-2.5,-2.5981,0;-1.5359,-8.1962,0;9.7224,-13.6961,0;1.0622,-9.6962,0;7.1244,-12.1962,0;-.6699,-8.6962,0;8.8564,-13.1961,0;.1962,-9.1962,0;7.9904,-12.6961,0;-8.5981,-5.4282,0;-4.134,-5.6962,0;-5.866,-4.6962,0;-9.0981,-6.2942,0;-5,-5.1962,0;-9.9641,-5.7942,0;-1.5,.866,0;-2,0,0;-4.134,-7.6962,0;-3,-5.1962,0;-10.5981,-7.1603,0;-8.4641,-3.1962,0;-9.0981,-8.0263,0;-7.0981,-2.8301,0;-3.2679,-6.1962,0;-4.5,-4.3301,0;-8.0981,-4.5622,0;-6.732,-4.1962,0;-7.5981,-3.6962,0;.5,0,0;-.25,-1.299,0;3.6603,-11.6962,0;4.5263,-10.1962,0;-.25,1.299,0;11.2045,-15.1292,0;11.7045,-14.2631,0;11.8875,-14.9461,0;3.0442,-10.2631,0;2.5442,-11.1292,0;5.1423,-11.6292,0;5.6423,-10.7631,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.6519,-8.1292,0;-2.1519,-7.2631,0;-2.567,-3.7141,0;-3.433,-3.2141,0;10.8385,-13.7631,0;10.3385,-14.6292,0;2.1782,-9.7631,0;1.6782,-10.6292,0;6.0083,-12.1292,0;6.5083,-11.2631,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-1.7859,-8.6292,0;-1.2859,-7.7631,0;9.9724,-13.2631,0;9.4724,-14.1292,0;1.3122,-9.2631,0;.8122,-10.1292,0;6.8744,-12.6292,0;7.3744,-11.7631,0;-.9199,-9.1292,0;-.4199,-8.2631,0;9.1064,-12.7631,0;8.6064,-13.6292,0;.4462,-8.7631,0;-.0538,-9.6292,0;7.7404,-13.1292,0;8.2404,-12.2631,0;-9.0311,-5.1782,0;-8.1651,-5.6782,0;-4.384,-6.1292,0;-3.884,-5.2631,0;-6.116,-5.1292,0;-5.616,-4.2631,0;-8.6651,-6.5442,0;-5.25,-5.6292,0;-10.3971,-6.0442,0;-9.9641,-5.2942,0;-9.3481,-8.4593,0;-7.3481,-2.3971,0;
Duplicates	ChEBI187302_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187302_s0_p0.sdf