CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16874_p7 (5970)

Formula C₂₄H₄₈NO₇

MW 462.65

InChIKey HHJTWTPUPVQKNA-UQLJRUQMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 80

Rotat_Bonds 23

Unbranched_Chain 15

Chiral_Centers 7

ONatoms 8

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.09

logP 1.0316

PSA 147.25

MR 126.838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.24589

PM7_Total_Energy_ev -5843.89362

PM7_Electronic_Energy_ev -57804.78859

PM7_Dipole_Debye 19.17923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.547

PM7_LUMO_Energy_ev -3.456

PM7_COSMO_Area_square_ang 491.76

PM7_COSMO_Volue_cubic_ang 633.3

PM7_Electron_Affinity_ev 3.456

PM7_Ionization_Energy_ev 12.547

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -8.0015

PM7_Electronigativity_ev 8.0015

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 7.042569821801782

OPENEYE_Name [(~{E},1~{S},2~{R})-2-hydroxy-1-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadec-3-enyl]ammonium

SMILES C(=CC(C(COC1C(C(C(C(O1)CO)O)O)O)[NH3+])O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)[NH3+])O

InChI 1/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/fC24H48NO7/h25H/q+1

InChI_3D 1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1

AuxInfo 1/1/N:8,11,13,15,17,19,21,20,18,16,14,12,9,1,2,10,22,24,23,6,4,3,5,7,25,30,31,28,27,29,32,26/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;;s1;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s2;s22s23;s24;s6s7;s3;s4;s5;s10;s23;s7s22;s1;s2;s3;s4;s5;s6;s7;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;s22;s23;s24;s25;s25;s27;s28;s29;s30;s31;s25;/rC:3.5816,6.3642,0;2.5961,6.1944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.0758,18.5626,0;3.9273,7.3025,0;-1.4725,3.1448,0;7.7301,17.6243,0;4.273,8.2409,0;7.3844,16.6859,0;4.6187,9.1792,0;7.0387,15.7476,0;4.9644,10.1175,0;6.693,14.8092,0;5.3101,11.0559,0;6.3473,13.8709,0;5.6558,11.9942,0;6.0016,12.9326,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;2.843,3.972,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.312,5.6018,0;1.2132,2.441,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;7.6067,18.7354,0;8.545,18.3897,0;8.2487,19.0318,0;3.4581,7.4754,0;4.3964,7.1297,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.1993,17.4514,0;7.261,17.7971,0;3.8038,8.4137,0;4.7422,8.068,0;7.8536,16.5131,0;6.9152,16.8588,0;4.1495,9.3521,0;5.0879,9.0063,0;7.5079,15.5747,0;6.5695,15.9204,0;4.4952,10.2904,0;5.4336,9.9447,0;7.1622,14.6364,0;6.2238,14.9821,0;4.841,11.2287,0;5.7793,10.883,0;6.8164,13.698,0;5.8781,14.0437,0;5.1867,12.1671,0;6.125,11.8214,0;6.4707,12.7597,0;5.5324,13.1054,0;1.0898,3.5522,0;2.0281,3.2065,0;2.7195,5.0832,0;1.4355,4.4906,0;2.6701,3.5028,0;3.0158,4.4412,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.2271,6.0945,0;3.3122,3.7991,0;

Duplicates ChEBI16874_p7;ChEBI57934;ChEBI71981_p7;ChEBI83992;ChEBI140280_p7;ChEBI185325_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p7.sdf

Formula	C₂₄H₄₈NO₇
MW	462.65
InChIKey	HHJTWTPUPVQKNA-UQLJRUQMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	80
Rotat_Bonds	23
Unbranched_Chain	15
Chiral_Centers	7
ONatoms	8
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.09
logP	1.0316
PSA	147.25
MR	126.838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.24589
PM7_Total_Energy_ev	-5843.89362
PM7_Electronic_Energy_ev	-57804.78859
PM7_Dipole_Debye	19.17923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.547
PM7_LUMO_Energy_ev	-3.456
PM7_COSMO_Area_square_ang	491.76
PM7_COSMO_Volue_cubic_ang	633.3
PM7_Electron_Affinity_ev	3.456
PM7_Ionization_Energy_ev	12.547
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-8.0015
PM7_Electronigativity_ev	8.0015
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	7.042569821801782
OPENEYE_Name	[(~{E},1~{S},2~{R})-2-hydroxy-1-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadec-3-enyl]ammonium
SMILES	C(=CC(C(COC1C(C(C(C(O1)CO)O)O)O)[NH3+])O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)[NH3+])O
InChI	1/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/fC24H48NO7/h25H/q+1
InChI_3D	1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1
AuxInfo	1/1/N:8,11,13,15,17,19,21,20,18,16,14,12,9,1,2,10,22,24,23,6,4,3,5,7,25,30,31,28,27,29,32,26/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;;s1;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s2;s22s23;s24;s6s7;s3;s4;s5;s10;s23;s7s22;s1;s2;s3;s4;s5;s6;s7;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;s22;s23;s24;s25;s25;s27;s28;s29;s30;s31;s25;/rC:3.5816,6.3642,0;2.5961,6.1944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.0758,18.5626,0;3.9273,7.3025,0;-1.4725,3.1448,0;7.7301,17.6243,0;4.273,8.2409,0;7.3844,16.6859,0;4.6187,9.1792,0;7.0387,15.7476,0;4.9644,10.1175,0;6.693,14.8092,0;5.3101,11.0559,0;6.3473,13.8709,0;5.6558,11.9942,0;6.0016,12.9326,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;2.843,3.972,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.312,5.6018,0;1.2132,2.441,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;7.6067,18.7354,0;8.545,18.3897,0;8.2487,19.0318,0;3.4581,7.4754,0;4.3964,7.1297,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.1993,17.4514,0;7.261,17.7971,0;3.8038,8.4137,0;4.7422,8.068,0;7.8536,16.5131,0;6.9152,16.8588,0;4.1495,9.3521,0;5.0879,9.0063,0;7.5079,15.5747,0;6.5695,15.9204,0;4.4952,10.2904,0;5.4336,9.9447,0;7.1622,14.6364,0;6.2238,14.9821,0;4.841,11.2287,0;5.7793,10.883,0;6.8164,13.698,0;5.8781,14.0437,0;5.1867,12.1671,0;6.125,11.8214,0;6.4707,12.7597,0;5.5324,13.1054,0;1.0898,3.5522,0;2.0281,3.2065,0;2.7195,5.0832,0;1.4355,4.4906,0;2.6701,3.5028,0;3.0158,4.4412,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.2271,6.0945,0;3.3122,3.7991,0;
Duplicates	ChEBI16874_p7;ChEBI57934;ChEBI71981_p7;ChEBI83992;ChEBI140280_p7;ChEBI185325_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16874_p7.sdf