CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101972_s0 (2120)

Formula C₂₄H₅₀NO₆P

MW 479.64

InChIKey BKGBBIAHTLSMHL-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 26

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.74

logP 6.5154

PSA 114.9

MR 133.641

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.26936

PM7_Total_Energy_ev -5761.95766

PM7_Electronic_Energy_ev -50276.53946

PM7_Dipole_Debye 5.41229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 569.69

PM7_COSMO_Volue_cubic_ang 648.09

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 2.5644126126126126

OPENEYE_Name [(2~{R})-2-(hexadecanoylamino)-4-methyl-pentyl] 2-hydroxyethyl hydrogen phosphate

SMILES C(=O)(CCCCCCCCCCCCCCC)NC(CC(C)C)COP(=O)(O)OCCO

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)N[C@H](CC(C)C)CO[P@](=O)(OCCO)O

InChI 1/C24H50NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)25-23(20-22(2)3)21-31-32(28,29)30-19-18-26/h22-23,26H,4-21H2,1-3H3,(H,25,27)(H,28,29)/f/h25,28H

InChI_3D 1S/C24H50NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)25-23(20-22(2)3)21-31-32(28,29)30-19-18-26/h22-23,26H,4-21H2,1-3H3,(H,25,27)(H,28,29)/t23-/m1/s1

AuxInfo 1/1/N:2,3,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,20,21,19,22,23,24,1,25,28,26,27,29,30,31,32/E:(2,3)(28,29)/F:2,3,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,20,21,19,22,23,24,1,25,28,26,29,27,30,31,32/E:(2,3)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;;s20;;s3s4s19;s19s22;s1s24;d1;;s20;;s21;s22;d27s29s30s31;s2;s2;s2;s3;s3;s3;s4;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;s22;s23;s24;s25;s28;s29;/rC:;-7.5,-12.9904,0;-.5,2.866,0;-1.5,3.866,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-1.5,1.866,0;-4.5,3.866,0;-4.5,2.866,0;-2.5,.866,0;-1.5,2.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-5.5,.866,0;-4.5,4.866,0;-4.5,-.134,0;-4.5,1.866,0;-3.5,.866,0;-4.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.5,2.366,0;-.5,3.366,0;0,2.866,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2,1.866,0;-1,1.866,0;-4,3.866,0;-5,3.866,0;-5,2.866,0;-4,2.866,0;-2.5,1.366,0;-2.5,.366,0;-2,2.866,0;-1.5,.366,0;-.25,1.299,0;-4.067,5.116,0;-4.933,-.384,0;

Duplicates CHEMBL101972_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101972_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101972_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101972_s0.sdf

Formula	C₂₄H₅₀NO₆P
MW	479.64
InChIKey	BKGBBIAHTLSMHL-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	26
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.74
logP	6.5154
PSA	114.9
MR	133.641
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.26936
PM7_Total_Energy_ev	-5761.95766
PM7_Electronic_Energy_ev	-50276.53946
PM7_Dipole_Debye	5.41229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	569.69
PM7_COSMO_Volue_cubic_ang	648.09
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	2.5644126126126126
OPENEYE_Name	[(2~{R})-2-(hexadecanoylamino)-4-methyl-pentyl] 2-hydroxyethyl hydrogen phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCC)NC(CC(C)C)COP(=O)(O)OCCO
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)N[C@H](CC(C)C)CO[P@](=O)(OCCO)O
InChI	1/C24H50NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)25-23(20-22(2)3)21-31-32(28,29)30-19-18-26/h22-23,26H,4-21H2,1-3H3,(H,25,27)(H,28,29)/f/h25,28H
InChI_3D	1S/C24H50NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)25-23(20-22(2)3)21-31-32(28,29)30-19-18-26/h22-23,26H,4-21H2,1-3H3,(H,25,27)(H,28,29)/t23-/m1/s1
AuxInfo	1/1/N:2,3,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,20,21,19,22,23,24,1,25,28,26,27,29,30,31,32/E:(2,3)(28,29)/F:2,3,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,20,21,19,22,23,24,1,25,28,26,29,27,30,31,32/E:(2,3)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;;s20;;s3s4s19;s19s22;s1s24;d1;;s20;;s21;s22;d27s29s30s31;s2;s2;s2;s3;s3;s3;s4;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;s22;s23;s24;s25;s28;s29;/rC:;-7.5,-12.9904,0;-.5,2.866,0;-1.5,3.866,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-1.5,1.866,0;-4.5,3.866,0;-4.5,2.866,0;-2.5,.866,0;-1.5,2.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-5.5,.866,0;-4.5,4.866,0;-4.5,-.134,0;-4.5,1.866,0;-3.5,.866,0;-4.5,.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.5,2.366,0;-.5,3.366,0;0,2.866,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2,1.866,0;-1,1.866,0;-4,3.866,0;-5,3.866,0;-5,2.866,0;-4,2.866,0;-2.5,1.366,0;-2.5,.366,0;-2,2.866,0;-1.5,.366,0;-.25,1.299,0;-4.067,5.116,0;-4.933,-.384,0;
Duplicates	CHEMBL101972_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101972_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101972_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101972_s0.sdf