CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190190_s0_t1 (104283)

Formula C₃₂H₅₆NO₇P

MW 597.77

InChIKey SPHVJHAWZDEXKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 29

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.95

logP 7.2124

PSA 112.1

MR 170.385

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.39743

PM7_Total_Energy_ev -7116.03259

PM7_Electronic_Energy_ev -79480.75595

PM7_Dipole_Debye 18.8722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 590.48

PM7_COSMO_Volue_cubic_ang 837.84

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 2.706511349939735

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(2~{E},6~{E},9~{E},12~{E},15~{E})-tetracosa-2,6,9,12,15-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCC=CCCCCCCCC)CC=CCCC=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

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

InChI 1/C32H56NO7P/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/h12-13,15-16,18-19,21-22,25-26,31,34H,5-11,14,17,20,23-24,27-30H2,1-4H3

InChI_3D 1S/C32H56NO7P/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/h12-13,15-16,18-19,21-22,25-26,31,34H,5-11,14,17,20,23-24,27-30H2,1-4H3/p+1/b13-12+,16-15+,19-18+,22-21+,26-25+/t31-/m1/s1

AuxInfo 1/0/N:12,13,14,15,22,24,26,27,25,23,21,10,8,19,6,4,17,2,1,16,3,5,18,7,9,20,28,29,30,31,32,11,33,36,34,35,37,38,39,40,41/E:(2,3,4)(36,37)/CRV:33+1,37-1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;w9s11;s10;s12;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s13s14s15s28;d11;;s32;;s11s30;s29;s31;d35s37s39s40;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-2,5.1962,0;.5,-6.0622,0;-3.5,6.0622,0;4.5,-12.9904,0;-9.5,14.7224,0;-8.134,14.3564,0;-9.866,13.3564,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-3,5.1962,0;1,-6.9282,0;4,-12.1244,0;1.5,-7.7942,0;3.5,-11.2583,0;2,-8.6603,0;3,-10.3923,0;2.5,-9.5263,0;-8.5,12.9904,0;-8,12.1244,0;-5,6.9282,0;-6,8.6603,0;-5.5,7.7942,0;-9,13.8564,0;-3,6.9282,0;-7.866,9.8923,0;-6.366,7.2942,0;-6.134,10.8923,0;-4.5,6.0622,0;-7.5,11.2583,0;-6.5,9.5263,0;-7,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.067,4.5801,0;-1.933,4.0801,0;1.5,-5.1962,0;-1.75,5.6292,0;0,-6.0622,0;4.933,-12.7404,0;4.067,-13.2404,0;4.75,-13.4234,0;-9.933,14.4724,0;-9.067,14.9724,0;-9.75,15.1554,0;-8.384,14.7894,0;-7.884,13.9234,0;-7.701,14.6064,0;-9.616,12.9234,0;-10.116,13.7894,0;-10.299,13.1064,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-3.25,4.7631,0;1.433,-6.6782,0;.567,-7.1782,0;3.567,-12.3744,0;4.433,-11.8744,0;1.933,-7.5442,0;1.067,-8.0442,0;3.067,-11.5083,0;3.933,-11.0083,0;2.433,-8.4103,0;1.567,-8.9103,0;2.567,-10.6423,0;3.433,-10.1423,0;2.933,-9.2763,0;2.067,-9.7763,0;-8.933,12.7404,0;-8.067,13.2404,0;-7.567,12.3744,0;-8.433,11.8744,0;-4.567,7.1782,0;-5.433,6.6782,0;-6.433,8.4103,0;-5.567,8.9103,0;-5.067,8.0442,0;-6.366,6.7942,0;

Duplicates ChEBI190190_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190190_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190190_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190190_s0_t1.sdf

Formula	C₃₂H₅₆NO₇P
MW	597.77
InChIKey	SPHVJHAWZDEXKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	29
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.95
logP	7.2124
PSA	112.1
MR	170.385
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.39743
PM7_Total_Energy_ev	-7116.03259
PM7_Electronic_Energy_ev	-79480.75595
PM7_Dipole_Debye	18.8722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	590.48
PM7_COSMO_Volue_cubic_ang	837.84
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	2.706511349939735
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(2~{E},6~{E},9~{E},12~{E},15~{E})-tetracosa-2,6,9,12,15-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCCCCCCCC)CC=CCCC=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CC/C=C/C(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C32H56NO7P/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/h12-13,15-16,18-19,21-22,25-26,31,34H,5-11,14,17,20,23-24,27-30H2,1-4H3
InChI_3D	1S/C32H56NO7P/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/h12-13,15-16,18-19,21-22,25-26,31,34H,5-11,14,17,20,23-24,27-30H2,1-4H3/p+1/b13-12+,16-15+,19-18+,22-21+,26-25+/t31-/m1/s1
AuxInfo	1/0/N:12,13,14,15,22,24,26,27,25,23,21,10,8,19,6,4,17,2,1,16,3,5,18,7,9,20,28,29,30,31,32,11,33,36,34,35,37,38,39,40,41/E:(2,3,4)(36,37)/CRV:33+1,37-1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;w9s11;s10;s12;s21;s22;s23;s24;s25s26;;s28;;;s30s31;s13s14s15s28;d11;;s32;;s11s30;s29;s31;d35s37s39s40;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-2,5.1962,0;.5,-6.0622,0;-3.5,6.0622,0;4.5,-12.9904,0;-9.5,14.7224,0;-8.134,14.3564,0;-9.866,13.3564,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-3,5.1962,0;1,-6.9282,0;4,-12.1244,0;1.5,-7.7942,0;3.5,-11.2583,0;2,-8.6603,0;3,-10.3923,0;2.5,-9.5263,0;-8.5,12.9904,0;-8,12.1244,0;-5,6.9282,0;-6,8.6603,0;-5.5,7.7942,0;-9,13.8564,0;-3,6.9282,0;-7.866,9.8923,0;-6.366,7.2942,0;-6.134,10.8923,0;-4.5,6.0622,0;-7.5,11.2583,0;-6.5,9.5263,0;-7,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.067,4.5801,0;-1.933,4.0801,0;1.5,-5.1962,0;-1.75,5.6292,0;0,-6.0622,0;4.933,-12.7404,0;4.067,-13.2404,0;4.75,-13.4234,0;-9.933,14.4724,0;-9.067,14.9724,0;-9.75,15.1554,0;-8.384,14.7894,0;-7.884,13.9234,0;-7.701,14.6064,0;-9.616,12.9234,0;-10.116,13.7894,0;-10.299,13.1064,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-3.25,4.7631,0;1.433,-6.6782,0;.567,-7.1782,0;3.567,-12.3744,0;4.433,-11.8744,0;1.933,-7.5442,0;1.067,-8.0442,0;3.067,-11.5083,0;3.933,-11.0083,0;2.433,-8.4103,0;1.567,-8.9103,0;2.567,-10.6423,0;3.433,-10.1423,0;2.933,-9.2763,0;2.067,-9.7763,0;-8.933,12.7404,0;-8.067,13.2404,0;-7.567,12.3744,0;-8.433,11.8744,0;-4.567,7.1782,0;-5.433,6.6782,0;-6.433,8.4103,0;-5.567,8.9103,0;-5.067,8.0442,0;-6.366,6.7942,0;
Duplicates	ChEBI190190_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190190_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190190_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190190_s0_t1.sdf