CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190192_s0_t0 (104285)

Formula C₃₂H₅₉NO₇P

MW 600.79

InChIKey CSOOMTPOQPOLKL-BTEKNWGNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 30

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 7.27

logP 7.4364

PSA 112.1

MR 170.859

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.83946

PM7_Total_Energy_ev -7152.39531

PM7_Electronic_Energy_ev -80966.8356

PM7_Dipole_Debye 17.07763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.011

PM7_LUMO_Energy_ev -3.949

PM7_COSMO_Area_square_ang 592.24

PM7_COSMO_Volue_cubic_ang 841.03

PM7_Electron_Affinity_ev 3.949

PM7_Ionization_Energy_ev 11.011

PM7_Energy_Gap_ev 7.062

PM7_Global_Hardness_ev 3.531

PM7_Global_Softness_ev 0.2832058906825262

PM7_Chemical_Potential_ev -7.48

PM7_Electronigativity_ev 7.48

PM7_Back_Donation_Energy_ev -0.88275

PM7_Electrophilicity_ev 7.922741433021807

OPENEYE_Name 2-[hydroxy-[(2~{R})-2-hydroxy-3-[(3~{E},6~{E},9~{E},12~{E})-tetracosa-3,6,9,12-tetraenoyl]oxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium

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

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

InChI 1/C32H58NO7P/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/h15-16,18-19,21-22,24-25,31,34H,5-14,17,20,23,26-30H2,1-4H3/p+1/fC32H59NO7P/h36H/q+1

InChI_3D 1S/C32H58NO7P/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/h15-16,18-19,21-22,24-25,31,34H,5-14,17,20,23,26-30H2,1-4H3/p+1/b16-15+,19-18+,22-21+,25-24+/t31-/m1/s1

AuxInfo 1/1/N:10,11,12,13,19,21,23,25,27,26,24,22,20,18,8,6,16,4,2,14,1,3,15,5,7,17,28,29,30,31,32,9,33,36,34,35,37,38,39,40,41/E:(2,3,4)(36,37)/F:10,11,12,13,19,21,23,25,27,26,24,22,20,18,8,6,16,4,2,14,1,3,15,5,7,17,28,29,30,31,32,9,33,36,34,37,35,38,39,40,41/E:(2,3,4)/CRV:33+1,37-1/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s9;s8;s10;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s11s12s13s28;d9;;s32;;s9s30;s29;s31;d35s37s39s40;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-6.5,14.7224,0;-10.5,-7.5981,0;-11.5,-6.5981,0;-9.5,-6.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6,13.8564,0;-2,6.9282,0;-5.5,12.9904,0;-2.5,7.7942,0;-5,12.1244,0;-3,8.6603,0;-4.5,11.2583,0;-3.5,9.5263,0;-4,10.3923,0;-10.5,-5.5981,0;-10.5,-4.5981,0;-6.5,-2.5981,0;-8.5,-2.5981,0;-7.5,-2.5981,0;-10.5,-6.5981,0;-5.5,-.866,0;-11.5,-2.5981,0;-7.5,-3.5981,0;-10.5,-1.5981,0;-5.5,-2.5981,0;-10.5,-3.5981,0;-9.5,-2.5981,0;-10.5,-2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-6.933,14.4724,0;-6.067,14.9724,0;-6.75,15.1554,0;-10,-7.5981,0;-11,-7.5981,0;-10.5,-8.0981,0;-11.5,-7.0981,0;-11.5,-6.0981,0;-12,-6.5981,0;-9.5,-6.0981,0;-9.5,-7.0981,0;-9,-6.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-5.567,14.1064,0;-6.433,13.6064,0;-2.433,6.6782,0;-1.567,7.1782,0;-5.067,13.2404,0;-5.933,12.7404,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,12.3744,0;-5.433,11.8744,0;-3.433,8.4103,0;-2.567,8.9103,0;-4.067,11.5083,0;-4.933,11.0083,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.567,10.6423,0;-4.433,10.1423,0;-10,-5.5981,0;-11,-5.5981,0;-11,-4.5981,0;-10,-4.5981,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-7.5,-2.0981,0;-7.067,-3.8481,0;-10.933,-1.3481,0;

Duplicates ChEBI190192_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t0.sdf

Formula	C₃₂H₅₉NO₇P
MW	600.79
InChIKey	CSOOMTPOQPOLKL-BTEKNWGNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	30
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	7.27
logP	7.4364
PSA	112.1
MR	170.859
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.83946
PM7_Total_Energy_ev	-7152.39531
PM7_Electronic_Energy_ev	-80966.8356
PM7_Dipole_Debye	17.07763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.011
PM7_LUMO_Energy_ev	-3.949
PM7_COSMO_Area_square_ang	592.24
PM7_COSMO_Volue_cubic_ang	841.03
PM7_Electron_Affinity_ev	3.949
PM7_Ionization_Energy_ev	11.011
PM7_Energy_Gap_ev	7.062
PM7_Global_Hardness_ev	3.531
PM7_Global_Softness_ev	0.2832058906825262
PM7_Chemical_Potential_ev	-7.48
PM7_Electronigativity_ev	7.48
PM7_Back_Donation_Energy_ev	-0.88275
PM7_Electrophilicity_ev	7.922741433021807
OPENEYE_Name	2-[hydroxy-[(2~{R})-2-hydroxy-3-[(3~{E},6~{E},9~{E},12~{E})-tetracosa-3,6,9,12-tetraenoyl]oxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C(=CCC=CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O)CC=CCC=CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C32H58NO7P/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/h15-16,18-19,21-22,24-25,31,34H,5-14,17,20,23,26-30H2,1-4H3/p+1/fC32H59NO7P/h36H/q+1
InChI_3D	1S/C32H58NO7P/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/h15-16,18-19,21-22,24-25,31,34H,5-14,17,20,23,26-30H2,1-4H3/p+1/b16-15+,19-18+,22-21+,25-24+/t31-/m1/s1
AuxInfo	1/1/N:10,11,12,13,19,21,23,25,27,26,24,22,20,18,8,6,16,4,2,14,1,3,15,5,7,17,28,29,30,31,32,9,33,36,34,35,37,38,39,40,41/E:(2,3,4)(36,37)/F:10,11,12,13,19,21,23,25,27,26,24,22,20,18,8,6,16,4,2,14,1,3,15,5,7,17,28,29,30,31,32,9,33,36,34,37,35,38,39,40,41/E:(2,3,4)/CRV:33+1,37-1/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s9;s8;s10;s18;s19;s20;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s11s12s13s28;d9;;s32;;s9s30;s29;s31;d35s37s39s40;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-6.5,14.7224,0;-10.5,-7.5981,0;-11.5,-6.5981,0;-9.5,-6.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6,13.8564,0;-2,6.9282,0;-5.5,12.9904,0;-2.5,7.7942,0;-5,12.1244,0;-3,8.6603,0;-4.5,11.2583,0;-3.5,9.5263,0;-4,10.3923,0;-10.5,-5.5981,0;-10.5,-4.5981,0;-6.5,-2.5981,0;-8.5,-2.5981,0;-7.5,-2.5981,0;-10.5,-6.5981,0;-5.5,-.866,0;-11.5,-2.5981,0;-7.5,-3.5981,0;-10.5,-1.5981,0;-5.5,-2.5981,0;-10.5,-3.5981,0;-9.5,-2.5981,0;-10.5,-2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-6.933,14.4724,0;-6.067,14.9724,0;-6.75,15.1554,0;-10,-7.5981,0;-11,-7.5981,0;-10.5,-8.0981,0;-11.5,-7.0981,0;-11.5,-6.0981,0;-12,-6.5981,0;-9.5,-6.0981,0;-9.5,-7.0981,0;-9,-6.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-5.567,14.1064,0;-6.433,13.6064,0;-2.433,6.6782,0;-1.567,7.1782,0;-5.067,13.2404,0;-5.933,12.7404,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,12.3744,0;-5.433,11.8744,0;-3.433,8.4103,0;-2.567,8.9103,0;-4.067,11.5083,0;-4.933,11.0083,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.567,10.6423,0;-4.433,10.1423,0;-10,-5.5981,0;-11,-5.5981,0;-11,-4.5981,0;-10,-4.5981,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-7.5,-2.0981,0;-7.067,-3.8481,0;-10.933,-1.3481,0;
Duplicates	ChEBI190192_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190192_s0_t0.sdf