CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3741 (1477)

Formula C₃₁H₄₂O₁₂

MW 606.67

InChIKey NXKWGKNTUFLKGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 12

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.42

logP 2.5023

PSA 156.42

MR 148.726

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.52478

PM7_Total_Energy_ev -7917.44848

PM7_Electronic_Energy_ev -88748.32023

PM7_Dipole_Debye 4.82913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev 0.449

PM7_COSMO_Area_square_ang 538

PM7_COSMO_Volue_cubic_ang 724.89

PM7_Electron_Affinity_ev -0.449

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 10.222

PM7_Global_Hardness_ev 5.111

PM7_Global_Softness_ev 0.19565642731363725

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -1.27775

PM7_Electrophilicity_ev 2.1262222657014282

OPENEYE_Name [(1~{R},2~{S},3~{R},4~{a}~{R},5~{R},8~{S},8~{a}~{R})-5-[(3~{a}~{S},5~{S},6~{a}~{S})-3~{a},4,5,6~{a}-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetoxy-8~{a}-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-spiro[3,4,4~{a},8-tetrahydro-2~{H}-naphthalene-1,2'-oxirane]-2-yl] (2~{R})-2-acetoxy-2-methyl-butanoate

SMILES C1=COC2C1CC(O2)C3(C(=CC(C4(C3CC(C(C45CO5)OC(=O)C(C)(CC)OC(=O)C)O)COC(=O)C)OC(=O)C)C)C

Canonical_SMILES CC[C@](C(=O)O[C@H]1[C@H](O)C[C@H]2[C@@]([C@]31CO3)(COC(=O)C)[C@@H](OC(=O)C)C=C([C@]2(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C)(OC(=O)C)C

InChI 1/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3

InChI_3D 1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1

AuxInfo 1/0/N:27,22,24,23,25,28,26,30,1,3,2,9,10,29,11,4,6,5,7,12,16,14,15,13,17,18,8,31,19,20,21,33,32,34,39,35,36,42,37,40,38,41,43/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;s1s9;s2;s10;s9;s10;s16;s12;s4s14s15;s13s14;s11s17s20;s4;s5;s6;s7;s19;;;s20;s27;s8s28s30;d5;d6;d7;d8;s3s18;s11s21;s15s18;s16;s5s13;s8s17;s6s29;s7s31;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s39;/rC:;5.3342,1.1433,0;-.5842,.8117,0;4.3346,1.1134,0;7.504,2.3756,0;4.5049,-.3977,0;5.9621,9.6086,0;5.6217,6.9848,0;1.9073,-.0111,0;3.7571,3.6954,0;6.6069,4.2809,0;.9526,.3046,0;5.808,2.0239,0;4.2828,2.8447,0;2.5026,.7996,0;4.231,4.576,0;5.2305,4.6059,0;.9571,1.3047,0;3.8089,1.9641,0;5.2823,2.8746,0;5.7562,3.7552,0;3.5053,-.4276,0;7.707,1.3964,0;5.5044,-.3678,0;5.7591,10.5878,0;2.4353,3.0483,0;3.4603,7.5579,0;6.3978,8.167,0;4.4531,1.3335,0;4.4395,7.761,0;5.4187,7.964,0;8.2505,3.041,0;4.031,-1.2783,0;6.9116,9.2948,0;6.5712,6.6711,0;.0074,1.6181,0;6.6368,3.2813,0;1.9156,1.616,0;2.5693,5.125,0;6.5545,2.6893,0;4.8752,6.3194,0;3.9792,.453,0;5.2156,8.9432,0;-.1567,-.4748,0;5.597,.718,0;-1.0842,.814,0;2.339,-.2633,0;1.7016,-.4668,0;3.3839,3.3626,0;3.3646,4.0051,0;6.4219,4.7454,0;7.0965,4.3824,0;.9501,-.1954,0;6.2005,1.7141,0;4.5197,3.285,0;2.8725,.4632,0;4.303,5.0707,0;5.695,4.7909,0;.9583,1.8047,0;3.9456,-.6646,0;3.2684,-.8679,0;3.065,-.1907,0;7.2175,1.2949,0;8.1966,1.4979,0;7.8086,.9068,0;5.5194,-.8676,0;5.4895,.132,0;6.0042,-.3529,0;6.2486,10.6893,0;5.2695,10.4863,0;5.6575,11.0774,0;2.1255,2.6559,0;2.7451,3.4408,0;2.0428,3.3581,0;3.3588,8.0475,0;3.5618,7.0684,0;2.9707,7.4564,0;6.4993,7.6775,0;6.2963,8.6566,0;6.8874,8.2686,0;4.8934,1.0966,0;4.0128,1.5705,0;4.541,7.2714,0;4.338,8.2506,0;2.4678,5.6146,0;

Duplicates ChEBI3741

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3741.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3741.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3741.sdf

Formula	C₃₁H₄₂O₁₂
MW	606.67
InChIKey	NXKWGKNTUFLKGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	12
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.42
logP	2.5023
PSA	156.42
MR	148.726
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.52478
PM7_Total_Energy_ev	-7917.44848
PM7_Electronic_Energy_ev	-88748.32023
PM7_Dipole_Debye	4.82913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	0.449
PM7_COSMO_Area_square_ang	538
PM7_COSMO_Volue_cubic_ang	724.89
PM7_Electron_Affinity_ev	-0.449
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	10.222
PM7_Global_Hardness_ev	5.111
PM7_Global_Softness_ev	0.19565642731363725
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-1.27775
PM7_Electrophilicity_ev	2.1262222657014282
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{a}~{R},5~{R},8~{S},8~{a}~{R})-5-[(3~{a}~{S},5~{S},6~{a}~{S})-3~{a},4,5,6~{a}-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetoxy-8~{a}-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-spiro[3,4,4~{a},8-tetrahydro-2~{H}-naphthalene-1,2'-oxirane]-2-yl] (2~{R})-2-acetoxy-2-methyl-butanoate
SMILES	C1=COC2C1CC(O2)C3(C(=CC(C4(C3CC(C(C45CO5)OC(=O)C(C)(CC)OC(=O)C)O)COC(=O)C)OC(=O)C)C)C
Canonical_SMILES	CC[C@](C(=O)O[C@H]1[C@H](O)C[C@H]2[C@@]([C@]31CO3)(COC(=O)C)[C@@H](OC(=O)C)C=C([C@]2(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C)(OC(=O)C)C
InChI	1/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3
InChI_3D	1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1
AuxInfo	1/0/N:27,22,24,23,25,28,26,30,1,3,2,9,10,29,11,4,6,5,7,12,16,14,15,13,17,18,8,31,19,20,21,33,32,34,39,35,36,42,37,40,38,41,43/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;s1s9;s2;s10;s9;s10;s16;s12;s4s14s15;s13s14;s11s17s20;s4;s5;s6;s7;s19;;;s20;s27;s8s28s30;d5;d6;d7;d8;s3s18;s11s21;s15s18;s16;s5s13;s8s17;s6s29;s7s31;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s39;/rC:;5.3342,1.1433,0;-.5842,.8117,0;4.3346,1.1134,0;7.504,2.3756,0;4.5049,-.3977,0;5.9621,9.6086,0;5.6217,6.9848,0;1.9073,-.0111,0;3.7571,3.6954,0;6.6069,4.2809,0;.9526,.3046,0;5.808,2.0239,0;4.2828,2.8447,0;2.5026,.7996,0;4.231,4.576,0;5.2305,4.6059,0;.9571,1.3047,0;3.8089,1.9641,0;5.2823,2.8746,0;5.7562,3.7552,0;3.5053,-.4276,0;7.707,1.3964,0;5.5044,-.3678,0;5.7591,10.5878,0;2.4353,3.0483,0;3.4603,7.5579,0;6.3978,8.167,0;4.4531,1.3335,0;4.4395,7.761,0;5.4187,7.964,0;8.2505,3.041,0;4.031,-1.2783,0;6.9116,9.2948,0;6.5712,6.6711,0;.0074,1.6181,0;6.6368,3.2813,0;1.9156,1.616,0;2.5693,5.125,0;6.5545,2.6893,0;4.8752,6.3194,0;3.9792,.453,0;5.2156,8.9432,0;-.1567,-.4748,0;5.597,.718,0;-1.0842,.814,0;2.339,-.2633,0;1.7016,-.4668,0;3.3839,3.3626,0;3.3646,4.0051,0;6.4219,4.7454,0;7.0965,4.3824,0;.9501,-.1954,0;6.2005,1.7141,0;4.5197,3.285,0;2.8725,.4632,0;4.303,5.0707,0;5.695,4.7909,0;.9583,1.8047,0;3.9456,-.6646,0;3.2684,-.8679,0;3.065,-.1907,0;7.2175,1.2949,0;8.1966,1.4979,0;7.8086,.9068,0;5.5194,-.8676,0;5.4895,.132,0;6.0042,-.3529,0;6.2486,10.6893,0;5.2695,10.4863,0;5.6575,11.0774,0;2.1255,2.6559,0;2.7451,3.4408,0;2.0428,3.3581,0;3.3588,8.0475,0;3.5618,7.0684,0;2.9707,7.4564,0;6.4993,7.6775,0;6.2963,8.6566,0;6.8874,8.2686,0;4.8934,1.0966,0;4.0128,1.5705,0;4.541,7.2714,0;4.338,8.2506,0;2.4678,5.6146,0;
Duplicates	ChEBI3741
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3741.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3741.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3741.sdf