CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5952 (2578)

Formula C₂₇H₃₅NO₁₂

MW 565.57

InChIKey QISXROCIXKXUPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.64

logP -0.4804

PSA 195.68

MR 140.661

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.52316

PM7_Total_Energy_ev -7517.8414

PM7_Electronic_Energy_ev -75484.31702

PM7_Dipole_Debye 1.39451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 510.65

PM7_COSMO_Volue_cubic_ang 653.02

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.4843132993077557

OPENEYE_Name methyl (2~{S},3~{R},4~{S})-4-[[(1~{R})-2-acetyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylate

SMILES c1c2c(cc(c1O)O)C(N(CC2)C(=O)C)CC3C(=COC(C3C=C)OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC

Canonical_SMILES C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3

InChI_3D 1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1

AuxInfo 1/0/N:9,24,25,10,13,14,1,26,2,27,7,12,3,17,4,16,8,15,5,6,21,19,18,20,11,22,23,28,38,30,33,34,36,35,37,29,39,31,32,40/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;d9;s8;;s3;s13;s4;s8;s10s16;;s18;s18;s19;s17;s20;s12;;s15s16;s21;s12s14s15;d11;d12;s7s22;s21s23;s5;s6;s18;s19;s20;s27;s11s25;s22s23;s1;s2;s7;s9;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s33;s34;s35;s36;s37;s38;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;-.0178,5.1256,0;-.0186,4.1204,0;3.784,5.359,0;3.4404,4.4199,0;-1.5335,3.2444,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;.8485,3.6222,0;1.7164,4.119,0;2.7262,8.7065,0;1.7435,8.8915,0;3.0629,7.7648,0;1.0907,8.1271,0;1.7172,5.1242,0;2.4101,7.0004,0;5.2168,.9922,0;-2.4006,4.7438,0;1.9711,2.2797,0;-.4357,7.2712,0;3.4848,1.0014,0;-1.5329,2.2444,0;4.3588,2.4968,0;.8501,5.6326,0;1.4207,7.1776,0;-.8653,-.5013,0;-.8675,1.5063,0;4.4519,8.9971,0;2.3594,10.5295,0;3.6998,6.9938,0;-1.308,6.7821,0;-2.3999,3.7438,0;2.0637,6.0623,0;.8712,-.9993,0;.8707,2.0185,0;-.4513,5.3747,0;3.4633,5.7426,0;4.2766,5.445,0;3.7611,4.0363,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;.5272,3.2391,0;1.8861,3.6487,0;2.7311,9.2064,0;1.3129,9.1456,0;3.4976,8.0119,0;.7734,8.5135,0;2.2094,5.0361,0;2.8414,6.7475,0;5.4691,1.4238,0;4.9645,.5605,0;5.6485,.7399,0;-2.9006,4.7435,0;-1.9006,4.7441,0;-2.4009,5.2438,0;1.5875,1.9589,0;2.3546,2.6004,0;-.6803,7.7073,0;-.1912,6.8351,0;-.8646,-1.0013,0;-1.2998,1.2551,0;4.6266,9.4656,0;2.0421,10.9159,0;4.1928,7.0769,0;-1.7378,7.0376,0;

Duplicates ChEBI5952

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5952.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5952.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5952.sdf

Formula	C₂₇H₃₅NO₁₂
MW	565.57
InChIKey	QISXROCIXKXUPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.64
logP	-0.4804
PSA	195.68
MR	140.661
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.52316
PM7_Total_Energy_ev	-7517.8414
PM7_Electronic_Energy_ev	-75484.31702
PM7_Dipole_Debye	1.39451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	510.65
PM7_COSMO_Volue_cubic_ang	653.02
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.4843132993077557
OPENEYE_Name	methyl (2~{S},3~{R},4~{S})-4-[[(1~{R})-2-acetyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylate
SMILES	c1c2c(cc(c1O)O)C(N(CC2)C(=O)C)CC3C(=COC(C3C=C)OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC
Canonical_SMILES	C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3
InChI_3D	1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1
AuxInfo	1/0/N:9,24,25,10,13,14,1,26,2,27,7,12,3,17,4,16,8,15,5,6,21,19,18,20,11,22,23,28,38,30,33,34,36,35,37,29,39,31,32,40/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;d9;s8;;s3;s13;s4;s8;s10s16;;s18;s18;s19;s17;s20;s12;;s15s16;s21;s12s14s15;d11;d12;s7s22;s21s23;s5;s6;s18;s19;s20;s27;s11s25;s22s23;s1;s2;s7;s9;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s33;s34;s35;s36;s37;s38;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;-.0178,5.1256,0;-.0186,4.1204,0;3.784,5.359,0;3.4404,4.4199,0;-1.5335,3.2444,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;.8485,3.6222,0;1.7164,4.119,0;2.7262,8.7065,0;1.7435,8.8915,0;3.0629,7.7648,0;1.0907,8.1271,0;1.7172,5.1242,0;2.4101,7.0004,0;5.2168,.9922,0;-2.4006,4.7438,0;1.9711,2.2797,0;-.4357,7.2712,0;3.4848,1.0014,0;-1.5329,2.2444,0;4.3588,2.4968,0;.8501,5.6326,0;1.4207,7.1776,0;-.8653,-.5013,0;-.8675,1.5063,0;4.4519,8.9971,0;2.3594,10.5295,0;3.6998,6.9938,0;-1.308,6.7821,0;-2.3999,3.7438,0;2.0637,6.0623,0;.8712,-.9993,0;.8707,2.0185,0;-.4513,5.3747,0;3.4633,5.7426,0;4.2766,5.445,0;3.7611,4.0363,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;.5272,3.2391,0;1.8861,3.6487,0;2.7311,9.2064,0;1.3129,9.1456,0;3.4976,8.0119,0;.7734,8.5135,0;2.2094,5.0361,0;2.8414,6.7475,0;5.4691,1.4238,0;4.9645,.5605,0;5.6485,.7399,0;-2.9006,4.7435,0;-1.9006,4.7441,0;-2.4009,5.2438,0;1.5875,1.9589,0;2.3546,2.6004,0;-.6803,7.7073,0;-.1912,6.8351,0;-.8646,-1.0013,0;-1.2998,1.2551,0;4.6266,9.4656,0;2.0421,10.9159,0;4.1928,7.0769,0;-1.7378,7.0376,0;
Duplicates	ChEBI5952
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5952.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5952.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5952.sdf