CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189600_s0_t0 (103790)

Formula C₃₂H₆₃NO₇P

MW 604.83

InChIKey KNLMLMSKGQVGFM-YMSDYGCZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 104

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 32

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.58

logP 7.8844

PSA 112.1

MR 171.807

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.68326

PM7_Total_Energy_ev -7207.71008

PM7_Electronic_Energy_ev -82510.15091

PM7_Dipole_Debye 25.3883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.977

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 627.67

PM7_COSMO_Volue_cubic_ang 867.5

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 10.977

PM7_Energy_Gap_ev 7.02

PM7_Global_Hardness_ev 3.51

PM7_Global_Softness_ev 0.2849002849002849

PM7_Chemical_Potential_ev -7.467

PM7_Electronigativity_ev 7.467

PM7_Back_Donation_Energy_ev -0.8775

PM7_Electrophilicity_ev 7.94246282051282

OPENEYE_Name 2-[hydroxy-[(2~{R})-2-hydroxy-3-[(3~{E},6~{E})-tetracosa-3,6-dienoyl]oxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium

SMILES C(=CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O)CC=CCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC/C=C/C/C=C/CC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C32H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h21-22,24-25,31,34H,5-20,23,26-30H2,1-4H3/p+1/fC32H63NO7P/h36H/q+1

InChI_3D 1S/C32H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h21-22,24-25,31,34H,5-20,23,26-30H2,1-4H3/p+1/b22-21+,25-24+/t31-/m1/s1

AuxInfo 1/1/N:6,7,8,9,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,4,2,10,1,3,11,28,29,30,31,32,5,33,36,34,35,37,38,39,40,41/E:(2,3,4)(36,37)/F:6,7,8,9,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,4,2,10,1,3,11,28,29,30,31,32,5,33,36,34,37,35,38,39,40,41/E:(2,3,4)/CRV:33+1,37-1/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3s5;s4;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s7s8s9s28;d5;;s32;;s5s30;s29;s31;d35s37s39s40;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s30;s31;s31;s32;s36;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;16.5,2.5981,0;-8,-6.732,0;-9,-5.732,0;-7,-5.732,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;15.5,2.5981,0;1.5,2.5981,0;14.5,2.5981,0;2.5,2.5981,0;13.5,2.5981,0;3.5,2.5981,0;12.5,2.5981,0;4.5,2.5981,0;11.5,2.5981,0;5.5,2.5981,0;10.5,2.5981,0;6.5,2.5981,0;9.5,2.5981,0;7.5,2.5981,0;8.5,2.5981,0;-8,-4.732,0;-8,-3.7321,0;-4,-1.7321,0;-6,-1.7321,0;-5,-1.7321,0;-8,-5.732,0;-3,0,0;-9,-1.732,0;-5,-2.7321,0;-8,-.7321,0;-3,-1.7321,0;-8,-2.7321,0;-7,-1.7321,0;-8,-1.7321,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;16.5,2.0981,0;16.5,3.0981,0;17,2.5981,0;-7.5,-6.732,0;-8.5,-6.732,0;-8,-7.232,0;-9,-6.232,0;-9,-5.232,0;-9.5,-5.732,0;-7,-5.232,0;-7,-6.232,0;-6.5,-5.732,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;15.5,3.0981,0;15.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;14.5,3.0981,0;14.5,2.0981,0;2.5,2.0981,0;2.5,3.0981,0;13.5,3.0981,0;13.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;6.5,2.0981,0;6.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;7.5,2.0981,0;7.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;-7.5,-4.732,0;-8.5,-4.732,0;-8.5,-3.7321,0;-7.5,-3.7321,0;-4,-1.2321,0;-4,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-5,-1.2321,0;-4.567,-2.9821,0;-8.433,-.4821,0;

Duplicates ChEBI189600_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t0.sdf

Formula	C₃₂H₆₃NO₇P
MW	604.83
InChIKey	KNLMLMSKGQVGFM-YMSDYGCZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	104
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	32
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.58
logP	7.8844
PSA	112.1
MR	171.807
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.68326
PM7_Total_Energy_ev	-7207.71008
PM7_Electronic_Energy_ev	-82510.15091
PM7_Dipole_Debye	25.3883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.977
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	627.67
PM7_COSMO_Volue_cubic_ang	867.5
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	10.977
PM7_Energy_Gap_ev	7.02
PM7_Global_Hardness_ev	3.51
PM7_Global_Softness_ev	0.2849002849002849
PM7_Chemical_Potential_ev	-7.467
PM7_Electronigativity_ev	7.467
PM7_Back_Donation_Energy_ev	-0.8775
PM7_Electrophilicity_ev	7.94246282051282
OPENEYE_Name	2-[hydroxy-[(2~{R})-2-hydroxy-3-[(3~{E},6~{E})-tetracosa-3,6-dienoyl]oxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O)CC=CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC/C=C/C/C=C/CC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C32H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h21-22,24-25,31,34H,5-20,23,26-30H2,1-4H3/p+1/fC32H63NO7P/h36H/q+1
InChI_3D	1S/C32H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h21-22,24-25,31,34H,5-20,23,26-30H2,1-4H3/p+1/b22-21+,25-24+/t31-/m1/s1
AuxInfo	1/1/N:6,7,8,9,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,4,2,10,1,3,11,28,29,30,31,32,5,33,36,34,35,37,38,39,40,41/E:(2,3,4)(36,37)/F:6,7,8,9,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,4,2,10,1,3,11,28,29,30,31,32,5,33,36,34,37,35,38,39,40,41/E:(2,3,4)/CRV:33+1,37-1/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3s5;s4;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s7s8s9s28;d5;;s32;;s5s30;s29;s31;d35s37s39s40;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s30;s31;s31;s32;s36;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;16.5,2.5981,0;-8,-6.732,0;-9,-5.732,0;-7,-5.732,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;15.5,2.5981,0;1.5,2.5981,0;14.5,2.5981,0;2.5,2.5981,0;13.5,2.5981,0;3.5,2.5981,0;12.5,2.5981,0;4.5,2.5981,0;11.5,2.5981,0;5.5,2.5981,0;10.5,2.5981,0;6.5,2.5981,0;9.5,2.5981,0;7.5,2.5981,0;8.5,2.5981,0;-8,-4.732,0;-8,-3.7321,0;-4,-1.7321,0;-6,-1.7321,0;-5,-1.7321,0;-8,-5.732,0;-3,0,0;-9,-1.732,0;-5,-2.7321,0;-8,-.7321,0;-3,-1.7321,0;-8,-2.7321,0;-7,-1.7321,0;-8,-1.7321,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;16.5,2.0981,0;16.5,3.0981,0;17,2.5981,0;-7.5,-6.732,0;-8.5,-6.732,0;-8,-7.232,0;-9,-6.232,0;-9,-5.232,0;-9.5,-5.732,0;-7,-5.232,0;-7,-6.232,0;-6.5,-5.732,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;15.5,3.0981,0;15.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;14.5,3.0981,0;14.5,2.0981,0;2.5,2.0981,0;2.5,3.0981,0;13.5,3.0981,0;13.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;6.5,2.0981,0;6.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;7.5,2.0981,0;7.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;-7.5,-4.732,0;-8.5,-4.732,0;-8.5,-3.7321,0;-7.5,-3.7321,0;-4,-1.2321,0;-4,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-5,-1.2321,0;-4.567,-2.9821,0;-8.433,-.4821,0;
Duplicates	ChEBI189600_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189600_s0_t0.sdf