CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190029_p7 (104125)

Formula C₂₆H₃₁NO₁₀

MW 517.53

InChIKey KCSKQJYZSCIQRR-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.76

logP -0.7571

PSA 167.42

MR 128.985

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.64552

PM7_Total_Energy_ev -6747.86088

PM7_Electronic_Energy_ev -69125.49505

PM7_Dipole_Debye 23.78572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.129

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 427.82

PM7_COSMO_Volue_cubic_ang 570.45

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.129

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 2.890139804469274

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a}-hydroxy-7-oxo-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC6CC6)C(O2)C(=O)CC5)O)OC7C(C(C(C(O7)C(=O)[O-])O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@]4(O)CCC1=O)CC1CC1

InChI 1/C26H31NO10/c28-13-5-6-26(34)15-9-12-3-4-14(35-24-19(31)17(29)18(30)21(37-24)23(32)33)20-16(12)25(26,22(13)36-20)7-8-27(15)10-11-1-2-11/h3-4,11,15,17-19,21-22,24,29-31,34H,1-2,5-10H2,(H,32,33)/f/h27H

InChI_3D 1S/C26H31NO10/c28-13-5-6-26(34)15-9-12-3-4-14(35-24-19(31)17(29)18(30)21(37-24)23(32)33)20-16(12)25(26,22(13)36-20)7-8-27(15)10-11-1-2-11/h3-4,11,15,17-19,21-22,24,29-31,34H,1-2,5-10H2,(H,32,33)/p+1/t15-,17+,18+,19-,21+,22+,24-,25+,26-/m1/s1

AuxInfo 1/1/N:12,13,1,2,10,11,14,15,9,26,18,3,7,6,19,4,21,20,22,5,17,16,8,23,24,25,27,28,34,33,35,29,32,36,37,30,31/E:(1,2)(32,33)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;s3;s7;s10;;s12;;s14;s7;s8;s12s13;s9;s17;s20;s21;s22;s4s14s16;s11s19s24;s18;s15s19s26;d7;d8;s5s16;s17s23;s8;s20;s21;s22;s25;s6s23;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s33;s34;s35;s36;s27;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;-4.0019,.9061,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;-3.3393,1.655,0;4.7815,-6.2604,0;1.6954,-3.042,0;-2.9745,2.5917,0;-1.9856,2.7404,0;-1.3577,1.962,0;-1.7225,1.0254,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.6711,-4.9077,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-3.6847,-.0423,0;-1.7134,-2.5237,0;-2.7151,.8671,0;-4.9818,1.1055,0;-2.9321,4.3411,0;-.4517,3.5829,0;-.5026,1.4437,0;.834,-2.5336,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;-3.7661,1.9154,0;5.2173,-6.0154,0;1.2653,-2.7871,0;-3.4647,2.6899,0;-2.1456,3.2141,0;-1.0286,2.3384,0;-1.232,.9285,0;3.2847,-5.225,0;4.0576,-4.5905,0;-3.3589,4.6016,0;-.441,4.0828,0;-.0643,1.6844,0;.4035,-2.2792,0;2.8865,-3.1757,0;

Duplicates ChEBI190029_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190029_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190029_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190029_p7.sdf

Formula	C₂₆H₃₁NO₁₀
MW	517.53
InChIKey	KCSKQJYZSCIQRR-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.76
logP	-0.7571
PSA	167.42
MR	128.985
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.64552
PM7_Total_Energy_ev	-6747.86088
PM7_Electronic_Energy_ev	-69125.49505
PM7_Dipole_Debye	23.78572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.129
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	427.82
PM7_COSMO_Volue_cubic_ang	570.45
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.129
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	2.890139804469274
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a}-hydroxy-7-oxo-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC6CC6)C(O2)C(=O)CC5)O)OC7C(C(C(C(O7)C(=O)[O-])O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@]4(O)CCC1=O)CC1CC1
InChI	1/C26H31NO10/c28-13-5-6-26(34)15-9-12-3-4-14(35-24-19(31)17(29)18(30)21(37-24)23(32)33)20-16(12)25(26,22(13)36-20)7-8-27(15)10-11-1-2-11/h3-4,11,15,17-19,21-22,24,29-31,34H,1-2,5-10H2,(H,32,33)/f/h27H
InChI_3D	1S/C26H31NO10/c28-13-5-6-26(34)15-9-12-3-4-14(35-24-19(31)17(29)18(30)21(37-24)23(32)33)20-16(12)25(26,22(13)36-20)7-8-27(15)10-11-1-2-11/h3-4,11,15,17-19,21-22,24,29-31,34H,1-2,5-10H2,(H,32,33)/p+1/t15-,17+,18+,19-,21+,22+,24-,25+,26-/m1/s1
AuxInfo	1/1/N:12,13,1,2,10,11,14,15,9,26,18,3,7,6,19,4,21,20,22,5,17,16,8,23,24,25,27,28,34,33,35,29,32,36,37,30,31/E:(1,2)(32,33)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;s3;s7;s10;;s12;;s14;s7;s8;s12s13;s9;s17;s20;s21;s22;s4s14s16;s11s19s24;s18;s15s19s26;d7;d8;s5s16;s17s23;s8;s20;s21;s22;s25;s6s23;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s33;s34;s35;s36;s27;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;-4.0019,.9061,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;-3.3393,1.655,0;4.7815,-6.2604,0;1.6954,-3.042,0;-2.9745,2.5917,0;-1.9856,2.7404,0;-1.3577,1.962,0;-1.7225,1.0254,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.6711,-4.9077,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-3.6847,-.0423,0;-1.7134,-2.5237,0;-2.7151,.8671,0;-4.9818,1.1055,0;-2.9321,4.3411,0;-.4517,3.5829,0;-.5026,1.4437,0;.834,-2.5336,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;-3.7661,1.9154,0;5.2173,-6.0154,0;1.2653,-2.7871,0;-3.4647,2.6899,0;-2.1456,3.2141,0;-1.0286,2.3384,0;-1.232,.9285,0;3.2847,-5.225,0;4.0576,-4.5905,0;-3.3589,4.6016,0;-.441,4.0828,0;-.0643,1.6844,0;.4035,-2.2792,0;2.8865,-3.1757,0;
Duplicates	ChEBI190029_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190029_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190029_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190029_p7.sdf