CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183946 (98694)

Formula C₂₁H₃₆NO₄P

MW 397.49

InChIKey OUXAHVRWFHOKHY-QEEWTRONNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.19

logP 6.0769

PSA 96.44

MR 114.392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.37042

PM7_Total_Energy_ev -4613.08068

PM7_Electronic_Energy_ev -33536.38521

PM7_Dipole_Debye 4.89914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 485.64

PM7_COSMO_Volue_cubic_ang 523.63

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.301228669433875

OPENEYE_Name [4-(tetradecanoylamino)phenyl]methylphosphonic acid

SMILES c1cc(ccc1CP(=O)(O)O)NC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)Nc1ccc(cc1)CP(=O)(O)O

InChI 1/C21H36NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(23)22-20-16-14-19(15-17-20)18-27(24,25)26/h14-17H,2-13,18H2,1H3,(H,22,23)(H2,24,25,26)/f/h22,24-25H

InChI_3D 1S/C21H36NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(23)22-20-16-14-19(15-17-20)18-27(24,25)26/h14-17H,2-13,18H2,1H3,(H,22,23)(H2,24,25,26)

AuxInfo 1/1/N:8,11,13,15,17,19,21,20,18,16,14,12,10,1,2,3,4,9,5,6,7,22,23,24,25,26,27/E:(14,15)(16,17)(24,25,26)/F:8,11,13,15,17,19,21,20,18,16,14,12,10,1,2,3,4,9,5,6,7,22,23,25,26,24,27/E:(14,15)(16,17)(24,25)/rA:63nCCCCCCCCCCCCCCCCCCCCCNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s6s7;d7;;;;s9d24s25s26;s1;s2;s3;s4;s8;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;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;-12.1244,-2.2396,0;0,-1,0;-1.7321,3.7604,0;-11.2583,-1.7396,0;-2.5981,3.2604,0;-10.3923,-1.2396,0;-3.4641,2.7604,0;-9.5263,-.7396,0;-4.3301,2.2604,0;-8.6603,-.2396,0;-5.1962,1.7604,0;-7.7942,.2604,0;-6.0622,1.2604,0;-6.9282,.7604,0;0,3.7604,0;-.866,5.2604,0;1,-2,0;-1,-2,0;0,-3,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.3744,-1.8066,0;-11.8744,-2.6726,0;-12.5574,-2.4896,0;.5,-1,0;-.5,-1,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-11.0083,-2.1726,0;-11.5083,-1.3066,0;-2.8481,3.6934,0;-2.3481,2.8274,0;-10.1423,-1.6726,0;-10.6423,-.8066,0;-3.7141,3.1934,0;-3.2141,2.3274,0;-9.2763,-1.1726,0;-9.7763,-.3066,0;-4.5801,2.6934,0;-4.0801,1.8274,0;-8.4103,-.6726,0;-8.9103,.1934,0;-5.4462,2.1934,0;-4.9462,1.3274,0;-7.5442,-.1726,0;-8.0442,.6934,0;-6.3122,1.6934,0;-5.8122,.8274,0;-6.6782,.3274,0;-7.1782,1.1934,0;.433,4.0104,0;-1.25,-2.433,0;.433,-3.25,0;

Duplicates ChEBI183946

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183946.sdf

Formula	C₂₁H₃₆NO₄P
MW	397.49
InChIKey	OUXAHVRWFHOKHY-QEEWTRONNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.19
logP	6.0769
PSA	96.44
MR	114.392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.37042
PM7_Total_Energy_ev	-4613.08068
PM7_Electronic_Energy_ev	-33536.38521
PM7_Dipole_Debye	4.89914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	485.64
PM7_COSMO_Volue_cubic_ang	523.63
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.301228669433875
OPENEYE_Name	[4-(tetradecanoylamino)phenyl]methylphosphonic acid
SMILES	c1cc(ccc1CP(=O)(O)O)NC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)Nc1ccc(cc1)CP(=O)(O)O
InChI	1/C21H36NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(23)22-20-16-14-19(15-17-20)18-27(24,25)26/h14-17H,2-13,18H2,1H3,(H,22,23)(H2,24,25,26)/f/h22,24-25H
InChI_3D	1S/C21H36NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(23)22-20-16-14-19(15-17-20)18-27(24,25)26/h14-17H,2-13,18H2,1H3,(H,22,23)(H2,24,25,26)
AuxInfo	1/1/N:8,11,13,15,17,19,21,20,18,16,14,12,10,1,2,3,4,9,5,6,7,22,23,24,25,26,27/E:(14,15)(16,17)(24,25,26)/F:8,11,13,15,17,19,21,20,18,16,14,12,10,1,2,3,4,9,5,6,7,22,23,25,26,24,27/E:(14,15)(16,17)(24,25)/rA:63nCCCCCCCCCCCCCCCCCCCCCNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s6s7;d7;;;;s9d24s25s26;s1;s2;s3;s4;s8;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;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;-12.1244,-2.2396,0;0,-1,0;-1.7321,3.7604,0;-11.2583,-1.7396,0;-2.5981,3.2604,0;-10.3923,-1.2396,0;-3.4641,2.7604,0;-9.5263,-.7396,0;-4.3301,2.2604,0;-8.6603,-.2396,0;-5.1962,1.7604,0;-7.7942,.2604,0;-6.0622,1.2604,0;-6.9282,.7604,0;0,3.7604,0;-.866,5.2604,0;1,-2,0;-1,-2,0;0,-3,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.3744,-1.8066,0;-11.8744,-2.6726,0;-12.5574,-2.4896,0;.5,-1,0;-.5,-1,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-11.0083,-2.1726,0;-11.5083,-1.3066,0;-2.8481,3.6934,0;-2.3481,2.8274,0;-10.1423,-1.6726,0;-10.6423,-.8066,0;-3.7141,3.1934,0;-3.2141,2.3274,0;-9.2763,-1.1726,0;-9.7763,-.3066,0;-4.5801,2.6934,0;-4.0801,1.8274,0;-8.4103,-.6726,0;-8.9103,.1934,0;-5.4462,2.1934,0;-4.9462,1.3274,0;-7.5442,-.1726,0;-8.0442,.6934,0;-6.3122,1.6934,0;-5.8122,.8274,0;-6.6782,.3274,0;-7.1782,1.1934,0;.433,4.0104,0;-1.25,-2.433,0;.433,-3.25,0;
Duplicates	ChEBI183946
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183946.sdf