CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5338_p7 (2254)

Formula C₂₇H₄₄NO₈

MW 510.65

InChIKey RNPABQVCNAUEIY-UISMXZCBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 16

ONatoms 9

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP -0.72

logP -0.662

PSA 155.28

MR 133.988

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.53123

PM7_Total_Energy_ev -6455.07857

PM7_Electronic_Energy_ev -71902.80982

PM7_Dipole_Debye 13.52528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.309

PM7_LUMO_Energy_ev -3.015

PM7_COSMO_Area_square_ang 438.59

PM7_COSMO_Volue_cubic_ang 591.78

PM7_Electron_Affinity_ev 3.015

PM7_Ionization_Energy_ev 12.309

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -7.662

PM7_Electronigativity_ev 7.662

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 6.31657456423499

OPENEYE_Name (1~{S},2~{S},4~{S},6~{S},9~{S},10~{S},11~{R},12~{R},13~{S},14~{S},15~{S},16~{R},18~{S},19~{S},22~{S},23~{S},25~{R})-6,10,19-trimethyl-24-oxa-4-azoniaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosane-10,12,13,14,16,22,23-heptol

SMILES C1CC2C(C3C(C[NH+]2CC1C)C4CC56C(C4(C(C3O)O)O)C(CC7C5(CCC(C7(O6)O)O)C)O)(C)O

Canonical_SMILES C[C@H]1CC[C@@H]2[N@@H+](C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O)O

InChI 1/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/p+1/fC27H44NO8/h28H/q+1

InChI_3D 1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/p+1/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,6,8,7,14,11,10,17,9,15,16,12,18,13,19,20,23,21,22,24,28,31,30,32,33,35,34,36,29/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s5;s6;s7s10;s11;;s1s8;s2;s3;s5s13;s12;s18;s4s9;s6s13s20;s10s13s19;s12s15;s9s16;s14;s20;s23;s7s8s15;s21s24;s16;s17;s18;s19;s22;s23;s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s32;s33;s34;s35;s36;s28;/rC:;-.5,-.866,0;5.1143,-6.3014,0;4.3052,-5.7136,0;2.3736,-7.5216,0;2.4781,-4.538,0;1.5,-2.5981,0;1.5,-.866,0;3.2872,-7.1149,0;1.5,-4.3301,0;1,-3.4641,0;0,-3.4641,0;1.6691,-5.9393,0;1,0,0;0,-1.7321,0;5.0097,-7.2959,0;1.5646,-6.9338,0;-.5,-4.3301,0;0,-5.1962,0;3.3917,-6.1203,0;2.5827,-5.5326,0;1,-5.1962,0;-.5,-2.5981,0;4.0962,-7.7027,0;.6961,1.7234,0;4.2007,-6.7081,0;-1.8406,-3.723,0;1,-1.7321,0;3.7872,-8.6537,0;6.7555,-7.1738,0;.7975,-8.5067,0;-1.8406,-5.455,0;.1736,-6.181,0;1.9945,-5.0916,0;-1.8406,-1.4732,0;5.3967,-8.8736,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;5.3334,-5.852,0;5.5949,-6.4392,0;4.0256,-5.2991,0;4.6649,-5.3663,0;2.6532,-7.9361,0;2.0139,-7.8689,0;2.5304,-4.0408,0;2.9781,-4.538,0;1.883,-2.2767,0;1.883,-2.9195,0;1.883,-.5446,0;1.883,-1.1874,0;2.9156,-6.7803,0;1.7939,-3.9256,0;.75,-3.0311,0;.25,-3.8971,0;2.0736,-6.2332,0;1.4698,.171,0;.25,-1.299,0;5.1307,-7.7811,0;1.084,-6.796,0;-.883,-4.0087,0;-.4698,-5.3672,0;.2037,1.6366,0;1.1885,1.8102,0;.6093,2.2158,0;4.4946,-6.3036,0;3.9068,-7.1126,0;4.6052,-7.002,0;-1.5192,-4.106,0;-2.162,-3.3399,0;-2.2236,-4.0443,0;7.0351,-7.5884,0;.2987,-8.5416,0;-2.3104,-5.284,0;-.2094,-6.5024,0;2.2884,-5.4961,0;-2.3104,-1.6442,0;5.2927,-9.3627,0;.75,-2.1651,0;

Duplicates ChEBI5338_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5338_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5338_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5338_p7.sdf

Formula	C₂₇H₄₄NO₈
MW	510.65
InChIKey	RNPABQVCNAUEIY-UISMXZCBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	16
ONatoms	9
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	-0.72
logP	-0.662
PSA	155.28
MR	133.988
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.53123
PM7_Total_Energy_ev	-6455.07857
PM7_Electronic_Energy_ev	-71902.80982
PM7_Dipole_Debye	13.52528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.309
PM7_LUMO_Energy_ev	-3.015
PM7_COSMO_Area_square_ang	438.59
PM7_COSMO_Volue_cubic_ang	591.78
PM7_Electron_Affinity_ev	3.015
PM7_Ionization_Energy_ev	12.309
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-7.662
PM7_Electronigativity_ev	7.662
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	6.31657456423499
OPENEYE_Name	(1~{S},2~{S},4~{S},6~{S},9~{S},10~{S},11~{R},12~{R},13~{S},14~{S},15~{S},16~{R},18~{S},19~{S},22~{S},23~{S},25~{R})-6,10,19-trimethyl-24-oxa-4-azoniaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosane-10,12,13,14,16,22,23-heptol
SMILES	C1CC2C(C3C(C[NH+]2CC1C)C4CC56C(C4(C(C3O)O)O)C(CC7C5(CCC(C7(O6)O)O)C)O)(C)O
Canonical_SMILES	C[C@H]1CC[C@@H]2[N@@H+](C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O)O
InChI	1/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/p+1/fC27H44NO8/h28H/q+1
InChI_3D	1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/p+1/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,6,8,7,14,11,10,17,9,15,16,12,18,13,19,20,23,21,22,24,28,31,30,32,33,35,34,36,29/F:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;;s5;s6;s7s10;s11;;s1s8;s2;s3;s5s13;s12;s18;s4s9;s6s13s20;s10s13s19;s12s15;s9s16;s14;s20;s23;s7s8s15;s21s24;s16;s17;s18;s19;s22;s23;s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s32;s33;s34;s35;s36;s28;/rC:;-.5,-.866,0;5.1143,-6.3014,0;4.3052,-5.7136,0;2.3736,-7.5216,0;2.4781,-4.538,0;1.5,-2.5981,0;1.5,-.866,0;3.2872,-7.1149,0;1.5,-4.3301,0;1,-3.4641,0;0,-3.4641,0;1.6691,-5.9393,0;1,0,0;0,-1.7321,0;5.0097,-7.2959,0;1.5646,-6.9338,0;-.5,-4.3301,0;0,-5.1962,0;3.3917,-6.1203,0;2.5827,-5.5326,0;1,-5.1962,0;-.5,-2.5981,0;4.0962,-7.7027,0;.6961,1.7234,0;4.2007,-6.7081,0;-1.8406,-3.723,0;1,-1.7321,0;3.7872,-8.6537,0;6.7555,-7.1738,0;.7975,-8.5067,0;-1.8406,-5.455,0;.1736,-6.181,0;1.9945,-5.0916,0;-1.8406,-1.4732,0;5.3967,-8.8736,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;5.3334,-5.852,0;5.5949,-6.4392,0;4.0256,-5.2991,0;4.6649,-5.3663,0;2.6532,-7.9361,0;2.0139,-7.8689,0;2.5304,-4.0408,0;2.9781,-4.538,0;1.883,-2.2767,0;1.883,-2.9195,0;1.883,-.5446,0;1.883,-1.1874,0;2.9156,-6.7803,0;1.7939,-3.9256,0;.75,-3.0311,0;.25,-3.8971,0;2.0736,-6.2332,0;1.4698,.171,0;.25,-1.299,0;5.1307,-7.7811,0;1.084,-6.796,0;-.883,-4.0087,0;-.4698,-5.3672,0;.2037,1.6366,0;1.1885,1.8102,0;.6093,2.2158,0;4.4946,-6.3036,0;3.9068,-7.1126,0;4.6052,-7.002,0;-1.5192,-4.106,0;-2.162,-3.3399,0;-2.2236,-4.0443,0;7.0351,-7.5884,0;.2987,-8.5416,0;-2.3104,-5.284,0;-.2094,-6.5024,0;2.2884,-5.4961,0;-2.3104,-1.6442,0;5.2927,-9.3627,0;.75,-2.1651,0;
Duplicates	ChEBI5338_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5338_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5338_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5338_p7.sdf