CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182709 (97708)

Formula C₃₁H₄₇NO₁₁

MW 609.71

InChIKey BNNIEBYABSNREN-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.81

logP 2.2411

PSA 184.24

MR 157.427

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -490.55305

PM7_Total_Energy_ev -7877.47964

PM7_Electronic_Energy_ev -89804.56514

PM7_Dipole_Debye 9.06103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 526.54

PM7_COSMO_Volue_cubic_ang 763.66

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 2.797902668213457

OPENEYE_Name (2~{S},3~{S})-~{N}-[(~{S})-[(2~{S},4~{R},6~{R})-6-[(2~{S},3~{R})-3-[(3~{R})-6,8-dihydroxy-5-methyl-1-oxo-isochroman-3-yl]-2-hydroxy-butyl]-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-3-methoxy-5-methyl-hex-5-enamide

SMILES c1c(c2c(c(c1O)C)CC(OC2=O)C(C)C(CC3C(C(CC(O3)C(NC(=O)C(C(CC(=C)C)OC)O)OC)O)(C)C)O)O

Canonical_SMILES CO[C@@H]([C@@H]1C[C@@H](O)C([C@H](O1)C[C@@H]([C@H]([C@@H]1OC(=O)c2c(C1)c(C)c(cc2O)O)C)O)(C)C)NC(=O)[C@H]([C@H](CC(=C)C)OC)O

InChI 1/C31H47NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-25,27,29,33-37H,1,9-10,12-13H2,2-8H3,(H,32,38)/f/h32H

InChI_3D 1S/C31H47NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-25,27,29,33-37H,1,9-10,12-13H2,2-8H3,(H,32,38)/t16-,19+,21-,22+,23+,24-,25-,27+,29+/m1/s1

AuxInfo 1/1/N:8,19,18,22,20,21,24,23,25,11,1,26,12,9,4,28,3,6,31,5,14,30,15,13,16,2,27,10,29,7,17,32,38,41,37,39,40,34,33,43,42,36,35/E:(5,6)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;d1s2;s1d4;s2;;d8;;s3;;s12;s11;s12;;s13s16;s4;s9;s17;s17;;;;s9;s16;s10;s14s22;s15;s25s27;s26s28;s10s29;d7;d10;s7s14;s15s16;s5;s6;s13;s27;s31;s23s29;s24s30;s1;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s37;s38;s39;s40;s41;/rC:0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;;2.6052,1.5109,0;13.2407,-5.5469,0;12.4694,-6.1835,0;8.7219,-4.7849,0;2.6026,-.5032,0;6.5018,-4.0883,0;5.559,-4.4218,0;3.4761,-.0036,0;6.6825,-3.0995,0;4.9757,-2.7877,0;4.7951,-3.7765,0;.8675,-1.4978,0;12.6351,-7.1697,0;3.1537,-3.1695,0;3.9137,-5.2884,0;5.4465,.3393,0;8.3186,-1.5753,0;9.8964,-7.358,0;11.5325,-5.8338,0;4.8042,-1.8025,0;9.6588,-5.1346,0;4.4613,.1679,0;7.6193,-3.4491,0;10.5956,-5.4842,0;4.6328,-.8173,0;8.5562,-3.7987,0;2.6051,2.5109,0;7.9506,-5.4215,0;3.4774,1.0034,0;5.9203,-2.4442,0;.8676,2.5138,0;-.8653,-.5013,0;6.4232,-5.9436,0;9.3091,-6.0715,0;3.6476,-.9888,0;7.969,-2.5122,0;10.246,-6.4211,0;-.4338,1.2544,0;13.7091,-5.7217,0;13.1578,-5.0538,0;2.9228,-.8872,0;2.2803,-.8855,0;6.5847,-4.5814,0;7.0018,-4.0919,0;5.1744,-4.7412,0;3.6456,-.474,0;6.9368,-2.669,0;4.4757,-2.7856,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;13.1282,-7.0868,0;12.142,-7.2525,0;12.7179,-7.6627,0;2.9803,-3.6384,0;3.3272,-2.7005,0;2.6848,-2.9961,0;3.4817,-5.0366,0;4.3456,-5.5402,0;3.6619,-5.7203,0;5.3607,.8319,0;5.5322,-.1533,0;5.9391,.4251,0;8.787,-1.7502,0;8.4934,-1.1069,0;7.8502,-1.4005,0;9.4279,-7.1832,0;10.3648,-7.5328,0;9.7216,-7.8264,0;11.3577,-6.3023,0;11.7073,-5.3654,0;4.3116,-1.8882,0;5.2968,-1.7168,0;9.8336,-4.6661,0;4.3756,.6605,0;7.4445,-3.9176,0;10.7705,-5.0158,0;5.1254,-.7316,0;8.9418,-3.4805,0;.4345,2.7636,0;-.8646,-1.0013,0;6.1702,-6.3748,0;8.816,-6.1543,0;3.4755,-1.4583,0;

Duplicates ChEBI182709

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182709.sdf

Formula	C₃₁H₄₇NO₁₁
MW	609.71
InChIKey	BNNIEBYABSNREN-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.81
logP	2.2411
PSA	184.24
MR	157.427
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-490.55305
PM7_Total_Energy_ev	-7877.47964
PM7_Electronic_Energy_ev	-89804.56514
PM7_Dipole_Debye	9.06103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	526.54
PM7_COSMO_Volue_cubic_ang	763.66
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	2.797902668213457
OPENEYE_Name	(2~{S},3~{S})-~{N}-[(~{S})-[(2~{S},4~{R},6~{R})-6-[(2~{S},3~{R})-3-[(3~{R})-6,8-dihydroxy-5-methyl-1-oxo-isochroman-3-yl]-2-hydroxy-butyl]-4-hydroxy-5,5-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-3-methoxy-5-methyl-hex-5-enamide
SMILES	c1c(c2c(c(c1O)C)CC(OC2=O)C(C)C(CC3C(C(CC(O3)C(NC(=O)C(C(CC(=C)C)OC)O)OC)O)(C)C)O)O
Canonical_SMILES	CO[C@@H]([C@@H]1C[C@@H](O)C([C@H](O1)C[C@@H]([C@H]([C@@H]1OC(=O)c2c(C1)c(C)c(cc2O)O)C)O)(C)C)NC(=O)[C@H]([C@H](CC(=C)C)OC)O
InChI	1/C31H47NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-25,27,29,33-37H,1,9-10,12-13H2,2-8H3,(H,32,38)/f/h32H
InChI_3D	1S/C31H47NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-25,27,29,33-37H,1,9-10,12-13H2,2-8H3,(H,32,38)/t16-,19+,21-,22+,23+,24-,25-,27+,29+/m1/s1
AuxInfo	1/1/N:8,19,18,22,20,21,24,23,25,11,1,26,12,9,4,28,3,6,31,5,14,30,15,13,16,2,27,10,29,7,17,32,38,41,37,39,40,34,33,43,42,36,35/E:(5,6)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s3;d1s2;s1d4;s2;;d8;;s3;;s12;s11;s12;;s13s16;s4;s9;s17;s17;;;;s9;s16;s10;s14s22;s15;s25s27;s26s28;s10s29;d7;d10;s7s14;s15s16;s5;s6;s13;s27;s31;s23s29;s24s30;s1;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s37;s38;s39;s40;s41;/rC:0,1.0057,0;1.7374,1.0057,0;1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;;2.6052,1.5109,0;13.2407,-5.5469,0;12.4694,-6.1835,0;8.7219,-4.7849,0;2.6026,-.5032,0;6.5018,-4.0883,0;5.559,-4.4218,0;3.4761,-.0036,0;6.6825,-3.0995,0;4.9757,-2.7877,0;4.7951,-3.7765,0;.8675,-1.4978,0;12.6351,-7.1697,0;3.1537,-3.1695,0;3.9137,-5.2884,0;5.4465,.3393,0;8.3186,-1.5753,0;9.8964,-7.358,0;11.5325,-5.8338,0;4.8042,-1.8025,0;9.6588,-5.1346,0;4.4613,.1679,0;7.6193,-3.4491,0;10.5956,-5.4842,0;4.6328,-.8173,0;8.5562,-3.7987,0;2.6051,2.5109,0;7.9506,-5.4215,0;3.4774,1.0034,0;5.9203,-2.4442,0;.8676,2.5138,0;-.8653,-.5013,0;6.4232,-5.9436,0;9.3091,-6.0715,0;3.6476,-.9888,0;7.969,-2.5122,0;10.246,-6.4211,0;-.4338,1.2544,0;13.7091,-5.7217,0;13.1578,-5.0538,0;2.9228,-.8872,0;2.2803,-.8855,0;6.5847,-4.5814,0;7.0018,-4.0919,0;5.1744,-4.7412,0;3.6456,-.474,0;6.9368,-2.669,0;4.4757,-2.7856,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;13.1282,-7.0868,0;12.142,-7.2525,0;12.7179,-7.6627,0;2.9803,-3.6384,0;3.3272,-2.7005,0;2.6848,-2.9961,0;3.4817,-5.0366,0;4.3456,-5.5402,0;3.6619,-5.7203,0;5.3607,.8319,0;5.5322,-.1533,0;5.9391,.4251,0;8.787,-1.7502,0;8.4934,-1.1069,0;7.8502,-1.4005,0;9.4279,-7.1832,0;10.3648,-7.5328,0;9.7216,-7.8264,0;11.3577,-6.3023,0;11.7073,-5.3654,0;4.3116,-1.8882,0;5.2968,-1.7168,0;9.8336,-4.6661,0;4.3756,.6605,0;7.4445,-3.9176,0;10.7705,-5.0158,0;5.1254,-.7316,0;8.9418,-3.4805,0;.4345,2.7636,0;-.8646,-1.0013,0;6.1702,-6.3748,0;8.816,-6.1543,0;3.4755,-1.4583,0;
Duplicates	ChEBI182709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182709.sdf