CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187138_s0_p0 (101583)

Formula C₃₁H₆₄NO₇P

MW 593.82

InChIKey MLKNDZMZPJUFPC-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 34

Unbranched_Chain 23

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.47

logP 8.5496

PSA 130.28

MR 168.692

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.41858

PM7_Total_Energy_ev -7104.73377

PM7_Electronic_Energy_ev -66449.67852

PM7_Dipole_Debye 4.96579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.632

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 719.59

PM7_COSMO_Volue_cubic_ang 825.26

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.632

PM7_Energy_Gap_ev 9.155

PM7_Global_Hardness_ev 4.5775

PM7_Global_Softness_ev 0.2184598580010923

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.144375

PM7_Electrophilicity_ev 2.790602976515565

OPENEYE_Name 2-aminoethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxypentacos-18-enoxy]propyl] hydrogen phosphate

SMILES C(=CCCCCCCCCCCCCCCCC(COCC(COP(=O)(O)OCCN)O)OC)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OCCN)O)O)OC

InChI 1/C31H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36-2)29-37-27-30(33)28-39-40(34,35)38-26-25-32/h8-9,30-31,33H,3-7,10-29,32H2,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C31H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36-2)29-37-27-30(33)28-39-40(34,35)38-26-25-32/h8-9,30-31,33H,3-7,10-29,32H2,1-2H3,(H,34,35)/b9-8-/t30-,31+/m1/s1

AuxInfo 1/1/N:3,4,7,10,11,8,5,1,2,6,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,28,29,27,31,30,32,34,33,35,36,37,38,39,40/E:(34,35)/F:3,4,7,10,11,8,5,1,2,6,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,28,29,27,31,30,32,34,35,33,36,37,38,39,40/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;s25;;;;s24s27;s28s29;s25;;s31;;s4s30;s27s28;s26;s29;d33s35s38s39;s1;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s34;s35;/rC:;-.5,-.866,0;-3,5.1962,0;-16.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-1.5,2.5981,0;-3.5,-.866,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-.866,0;-8.5,-.866,0;-9.5,-.866,0;-10.5,-.866,0;-11.5,-.866,0;-12.5,-.866,0;-13.5,-.866,0;-14.5,-.866,0;-15.5,-.866,0;-26.5,-.866,0;-25.5,-.866,0;-17.5,-.866,0;-19.5,-.866,0;-21.5,-.866,0;-16.5,-.866,0;-20.5,-.866,0;-27.5,-.866,0;-23.5,.134,0;-20.5,-1.866,0;-23.5,-1.866,0;-16.5,-1.866,0;-18.5,-.866,0;-24.5,-.866,0;-22.5,-.866,0;-23.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-16,-2.866,0;-17,-2.866,0;-16.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-9.5,-1.366,0;-9.5,-.366,0;-10.5,-1.366,0;-10.5,-.366,0;-11.5,-1.366,0;-11.5,-.366,0;-12.5,-1.366,0;-12.5,-.366,0;-13.5,-1.366,0;-13.5,-.366,0;-14.5,-1.366,0;-14.5,-.366,0;-15.5,-1.366,0;-15.5,-.366,0;-26.5,-1.366,0;-26.5,-.366,0;-25.5,-.366,0;-25.5,-1.366,0;-17.5,-1.366,0;-17.5,-.366,0;-19.5,-.366,0;-19.5,-1.366,0;-21.5,-1.366,0;-21.5,-.366,0;-16.5,-.366,0;-20.5,-.366,0;-27.75,-1.299,0;-27.75,-.433,0;-20.067,-2.116,0;-23.067,-2.116,0;

Duplicates ChEBI187138_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p0.sdf

Formula	C₃₁H₆₄NO₇P
MW	593.82
InChIKey	MLKNDZMZPJUFPC-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	34
Unbranched_Chain	23
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.47
logP	8.5496
PSA	130.28
MR	168.692
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.41858
PM7_Total_Energy_ev	-7104.73377
PM7_Electronic_Energy_ev	-66449.67852
PM7_Dipole_Debye	4.96579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.632
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	719.59
PM7_COSMO_Volue_cubic_ang	825.26
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.632
PM7_Energy_Gap_ev	9.155
PM7_Global_Hardness_ev	4.5775
PM7_Global_Softness_ev	0.2184598580010923
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.144375
PM7_Electrophilicity_ev	2.790602976515565
OPENEYE_Name	2-aminoethyl [(2~{R})-2-hydroxy-3-[(~{Z},2~{S})-2-methoxypentacos-18-enoxy]propyl] hydrogen phosphate
SMILES	C(=CCCCCCCCCCCCCCCCC(COCC(COP(=O)(O)OCCN)O)OC)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OCCN)O)O)OC
InChI	1/C31H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36-2)29-37-27-30(33)28-39-40(34,35)38-26-25-32/h8-9,30-31,33H,3-7,10-29,32H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C31H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36-2)29-37-27-30(33)28-39-40(34,35)38-26-25-32/h8-9,30-31,33H,3-7,10-29,32H2,1-2H3,(H,34,35)/b9-8-/t30-,31+/m1/s1
AuxInfo	1/1/N:3,4,7,10,11,8,5,1,2,6,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,28,29,27,31,30,32,34,33,35,36,37,38,39,40/E:(34,35)/F:3,4,7,10,11,8,5,1,2,6,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,28,29,27,31,30,32,34,35,33,36,37,38,39,40/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;s25;;;;s24s27;s28s29;s25;;s31;;s4s30;s27s28;s26;s29;d33s35s38s39;s1;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s34;s35;/rC:;-.5,-.866,0;-3,5.1962,0;-16.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,4.3301,0;-1,1.7321,0;-2.5,-.866,0;-2,3.4641,0;-1.5,2.5981,0;-3.5,-.866,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,-.866,0;-7.5,-.866,0;-8.5,-.866,0;-9.5,-.866,0;-10.5,-.866,0;-11.5,-.866,0;-12.5,-.866,0;-13.5,-.866,0;-14.5,-.866,0;-15.5,-.866,0;-26.5,-.866,0;-25.5,-.866,0;-17.5,-.866,0;-19.5,-.866,0;-21.5,-.866,0;-16.5,-.866,0;-20.5,-.866,0;-27.5,-.866,0;-23.5,.134,0;-20.5,-1.866,0;-23.5,-1.866,0;-16.5,-1.866,0;-18.5,-.866,0;-24.5,-.866,0;-22.5,-.866,0;-23.5,-.866,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-16,-2.866,0;-17,-2.866,0;-16.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-6.5,-.366,0;-6.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-9.5,-1.366,0;-9.5,-.366,0;-10.5,-1.366,0;-10.5,-.366,0;-11.5,-1.366,0;-11.5,-.366,0;-12.5,-1.366,0;-12.5,-.366,0;-13.5,-1.366,0;-13.5,-.366,0;-14.5,-1.366,0;-14.5,-.366,0;-15.5,-1.366,0;-15.5,-.366,0;-26.5,-1.366,0;-26.5,-.366,0;-25.5,-.366,0;-25.5,-1.366,0;-17.5,-1.366,0;-17.5,-.366,0;-19.5,-.366,0;-19.5,-1.366,0;-21.5,-1.366,0;-21.5,-.366,0;-16.5,-.366,0;-20.5,-.366,0;-27.75,-1.299,0;-27.75,-.433,0;-20.067,-2.116,0;-23.067,-2.116,0;
Duplicates	ChEBI187138_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187138_s0_p0.sdf