CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187461_s0_p7 (101886)

Formula C₂₃H₄₆N₂O₄

MW 414.63

InChIKey IBTDVGGSPBGMJZ-XBXBPLPCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 24

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.57

logP 4.2011

PSA 114.27

MR 122.575

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.53463

PM7_Total_Energy_ev -5002.19691

PM7_Electronic_Energy_ev -40410.65164

PM7_Dipole_Debye 8.93463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev 0.674

PM7_COSMO_Area_square_ang 524.19

PM7_COSMO_Volue_cubic_ang 568.41

PM7_Electron_Affinity_ev -0.674

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 10.324

PM7_Global_Hardness_ev 5.162

PM7_Global_Softness_ev 0.19372336303758234

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -1.2905

PM7_Electrophilicity_ev 1.9510019372336305

OPENEYE_Name (2~{R})-5-azaniumyl-2-[[(3~{S})-3-hydroxyoctadecanoyl]amino]pentanoate

SMILES C(=O)(CC(CCCCCCCCCCCCCCC)O)NC(C(=O)[O-])CCC[NH3+]

Canonical_SMILES CCCCCCCCCCCCCCC[C@@H](CC(=O)N[C@@H](C(=O)O)CCC[NH3+])O

InChI 1/C23H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(26)19-22(27)25-21(23(28)29)17-15-18-24/h20-21,26H,2-19,24H2,1H3,(H,25,27)(H,28,29)/f/h24-25H

InChI_3D 1S/C23H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(26)19-22(27)25-21(23(28)29)17-15-18-24/h20-21,26H,2-19,24H2,1H3,(H,25,27)(H,28,29)/p+1/t20-,21+/m0/s1

AuxInfo 1/1/N:3,5,6,7,8,9,10,11,12,13,14,15,16,17,18,20,19,21,4,23,22,1,2,24,25,29,26,27,28/E:(28,29)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s18;s17;s18;s2s19;s4s20;s21;s1s22;d1;d2;s2;s23;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;s23;s24;s24;s25;s29;s24;/rC:;.866,1.2321,0;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-7.5,-12.9904,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.7321,2.7321,0;-.866,2.2321,0;-1.5,-2.5981,0;-2.2321,1.866,0;0,1.7321,0;-1,-1.7321,0;-2.7321,1,0;-.5,.866,0;1,0,0;.866,.2321,0;1.7321,1.7321,0;-.134,-2.2321,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.4821,3.1651,0;-2.1651,2.9821,0;-.616,2.6651,0;-1.116,1.799,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.6651,2.116,0;-1.799,1.616,0;.25,2.1651,0;-1.433,-1.4821,0;-3.1651,1.25,0;-2.299,.75,0;-1,.866,0;.299,-1.9821,0;-2.9821,.567,0;

Duplicates ChEBI187461_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187461_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187461_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187461_s0_p7.sdf

Formula	C₂₃H₄₆N₂O₄
MW	414.63
InChIKey	IBTDVGGSPBGMJZ-XBXBPLPCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	24
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.57
logP	4.2011
PSA	114.27
MR	122.575
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.53463
PM7_Total_Energy_ev	-5002.19691
PM7_Electronic_Energy_ev	-40410.65164
PM7_Dipole_Debye	8.93463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	0.674
PM7_COSMO_Area_square_ang	524.19
PM7_COSMO_Volue_cubic_ang	568.41
PM7_Electron_Affinity_ev	-0.674
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	10.324
PM7_Global_Hardness_ev	5.162
PM7_Global_Softness_ev	0.19372336303758234
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-1.2905
PM7_Electrophilicity_ev	1.9510019372336305
OPENEYE_Name	(2~{R})-5-azaniumyl-2-[[(3~{S})-3-hydroxyoctadecanoyl]amino]pentanoate
SMILES	C(=O)(CC(CCCCCCCCCCCCCCC)O)NC(C(=O)[O-])CCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCC[C@@H](CC(=O)N[C@@H](C(=O)O)CCC[NH3+])O
InChI	1/C23H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(26)19-22(27)25-21(23(28)29)17-15-18-24/h20-21,26H,2-19,24H2,1H3,(H,25,27)(H,28,29)/f/h24-25H
InChI_3D	1S/C23H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(26)19-22(27)25-21(23(28)29)17-15-18-24/h20-21,26H,2-19,24H2,1H3,(H,25,27)(H,28,29)/p+1/t20-,21+/m0/s1
AuxInfo	1/1/N:3,5,6,7,8,9,10,11,12,13,14,15,16,17,18,20,19,21,4,23,22,1,2,24,25,29,26,27,28/E:(28,29)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s18;s17;s18;s2s19;s4s20;s21;s1s22;d1;d2;s2;s23;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;s23;s24;s24;s25;s29;s24;/rC:;.866,1.2321,0;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-7.5,-12.9904,0;-7,-12.1244,0;-6.5,-11.2583,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.7321,2.7321,0;-.866,2.2321,0;-1.5,-2.5981,0;-2.2321,1.866,0;0,1.7321,0;-1,-1.7321,0;-2.7321,1,0;-.5,.866,0;1,0,0;.866,.2321,0;1.7321,1.7321,0;-.134,-2.2321,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-7.567,-14.1064,0;-8.433,-13.6064,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.4821,3.1651,0;-2.1651,2.9821,0;-.616,2.6651,0;-1.116,1.799,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.6651,2.116,0;-1.799,1.616,0;.25,2.1651,0;-1.433,-1.4821,0;-3.1651,1.25,0;-2.299,.75,0;-1,.866,0;.299,-1.9821,0;-2.9821,.567,0;
Duplicates	ChEBI187461_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187461_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187461_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187461_s0_p7.sdf