CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186705_p7 (101203)

Formula C₂₆H₄₄NO₃

MW 418.64

InChIKey KJDVMNDTGSVQOU-XYVCZORENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.0978

PSA 77.3

MR 126.655

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.24279

PM7_Total_Energy_ev -4853.97017

PM7_Electronic_Energy_ev -46695.59139

PM7_Dipole_Debye 22.05133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.322

PM7_LUMO_Energy_ev -3.606

PM7_COSMO_Area_square_ang 464.94

PM7_COSMO_Volue_cubic_ang 578.4

PM7_Electron_Affinity_ev 3.606

PM7_Ionization_Energy_ev 10.322

PM7_Energy_Gap_ev 6.716

PM7_Global_Hardness_ev 3.358

PM7_Global_Softness_ev 0.29779630732578916

PM7_Chemical_Potential_ev -6.964

PM7_Electronigativity_ev 6.964

PM7_Back_Donation_Energy_ev -0.8395

PM7_Electrophilicity_ev 7.221157832042882

OPENEYE_Name [(2~{S})-2-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(3~{S},5~{R})-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]propyl]-(2-hydroxy-2-methyl-propyl)ammonium

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)C[NH2+]CC(C)(C)O)C)CC(CC1O)O

Canonical_SMILES O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C[NH2+]CC(O)(C)C)C)C)/C1

InChI 1/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3/p+1/fC26H44NO3/h27H/q+1

InChI_3D 1S/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3/p+1/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1

AuxInfo 1/1/N:20,4,21,22,19,9,8,6,5,11,10,12,7,13,23,24,25,1,3,2,17,16,15,14,26,18,27,29,28,30/E:(3,4)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;s16s20s23;s21s22s24;s23s24;s14;s17;s26;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;s27;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;-.558,6.1632,0;-.0511,7.4835,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;1.1688,4.7427,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.2691,6.9766,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;1.1187,3.6258,0;2.0323,4.0325,0;1.219,5.8596,0;.3054,5.453,0;1.5254,2.7122,0;.7121,4.5394,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.3214,7.4738,0;1.6256,4.9461,0;

Duplicates ChEBI186705_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p7.sdf

Formula	C₂₆H₄₄NO₃
MW	418.64
InChIKey	KJDVMNDTGSVQOU-XYVCZORENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.0978
PSA	77.3
MR	126.655
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.24279
PM7_Total_Energy_ev	-4853.97017
PM7_Electronic_Energy_ev	-46695.59139
PM7_Dipole_Debye	22.05133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.322
PM7_LUMO_Energy_ev	-3.606
PM7_COSMO_Area_square_ang	464.94
PM7_COSMO_Volue_cubic_ang	578.4
PM7_Electron_Affinity_ev	3.606
PM7_Ionization_Energy_ev	10.322
PM7_Energy_Gap_ev	6.716
PM7_Global_Hardness_ev	3.358
PM7_Global_Softness_ev	0.29779630732578916
PM7_Chemical_Potential_ev	-6.964
PM7_Electronigativity_ev	6.964
PM7_Back_Donation_Energy_ev	-0.8395
PM7_Electrophilicity_ev	7.221157832042882
OPENEYE_Name	[(2~{S})-2-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(3~{S},5~{R})-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]propyl]-(2-hydroxy-2-methyl-propyl)ammonium
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)C[NH2+]CC(C)(C)O)C)CC(CC1O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C[NH2+]CC(O)(C)C)C)C)/C1
InChI	1/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3/p+1/fC26H44NO3/h27H/q+1
InChI_3D	1S/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3/p+1/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1
AuxInfo	1/1/N:20,4,21,22,19,9,8,6,5,11,10,12,7,13,23,24,25,1,3,2,17,16,15,14,26,18,27,29,28,30/E:(3,4)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;s16s20s23;s21s22s24;s23s24;s14;s17;s26;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;s27;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;-.558,6.1632,0;-.0511,7.4835,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;1.1688,4.7427,0;3.203,-6.1435,0;-.8656,-4.2011,0;1.2691,6.9766,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;1.1187,3.6258,0;2.0323,4.0325,0;1.219,5.8596,0;.3054,5.453,0;1.5254,2.7122,0;.7121,4.5394,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;1.3214,7.4738,0;1.6256,4.9461,0;
Duplicates	ChEBI186705_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p7.sdf