CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182012_s0 (97319)

Formula C₃₀H₄₀O₇

MW 512.64

InChIKey HNFPPWVGLWDXQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.48

logP 5.9361

PSA 92.04

MR 137.734

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.56198

PM7_Total_Energy_ev -6292.00017

PM7_Electronic_Energy_ev -66788.22038

PM7_Dipole_Debye 8.41099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 474.74

PM7_COSMO_Volue_cubic_ang 635.47

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 9.39

PM7_Global_Hardness_ev 4.695

PM7_Global_Softness_ev 0.21299254526091588

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.17375

PM7_Electrophilicity_ev 2.552802555910543

OPENEYE_Name [(1~{R},4~{b}~{R},5~{S},6~{a}~{S},8~{S},10~{a}~{S},10~{b}~{R},12~{a}~{R})-5-acetoxy-1-(3-furyl)-4~{b},7,7,10~{a},12~{a}-pentamethyl-3-oxo-1,5,6,6~{a},8,9,10,10~{b},11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate

SMILES c1cocc1C2C3(C(=CC(=O)O2)C4(C(CC3)C5(CCC(C(C5CC4OC(=O)C)(C)C)OC(=O)C)C)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@H](CC[C@@]2([C@@H]2[C@]1(C)C1=CC(=O)O[C@H]([C@@]1(CC2)C)c1ccoc1)C)OC(=O)C

InChI 1/C30H40O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h10,13,15-16,20-21,23-24,26H,8-9,11-12,14H2,1-7H3

InChI_3D 1S/C30H40O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h10,13,15-16,20-21,23-24,26H,8-9,11-12,14H2,1-7H3/t20-,21-,23+,24+,26+,28-,29-,30-/m1/s1

AuxInfo 1/0/N:24,25,29,30,28,26,27,10,11,1,12,13,2,14,5,3,8,9,4,16,17,6,18,19,7,15,23,22,20,21,32,33,31,34,36,37,35/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;;;s10;s11;;s4;s10;s14;s11;s14;s6s12s15;s6s16s19;s13s16s17;s17s18;s8;s9;s20;s21;s22;s23;s23;d7;d8;d9;s2s3;s7s15;s8s18;s9s19;s1;s2;s3;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:5.6083,4.7923,0;6.4525,5.3281,0;6.8595,3.7602,0;5.8598,3.8229,0;5.2358,1.0428,0;4.3646,1.54,0;6.1038,1.5495,0;-1.3276,-1.1125,0;5.1434,-.5706,0;2.6175,2.5304,0;.0014,1.016,0;3.4803,3.0415,0;.8755,1.5228,0;2.6335,-.4996,0;5.2235,3.0515,0;2.6265,1.5291,0;1.755,.0051,0;;3.5115,.0098,0;4.3609,2.5455,0;3.5013,1.0306,0;1.7541,1.0205,0;.8777,-.5071,0;-1.9698,-.346,0;4.8083,-1.5128,0;5.2296,2.0501,0;3.4937,2.0306,0;2.6214,.5227,0;2.0068,-1.8441,0;-.2453,-1.8493,0;6.9731,1.0552,0;-1.6702,-2.0519,0;6.1269,-.3897,0;7.2272,4.6951,0;6.0953,2.5587,0;-.3426,-.9395,0;4.495,.1907,0;5.1431,4.9757,0;6.4824,5.8272,0;7.1279,3.3384,0;5.2382,.5428,0;2.126,2.4388,0;2.4416,2.9984,0;-.491,.9293,0;-.17,1.4857,0;3.1547,3.421,0;3.7975,3.428,0;.5531,1.905,0;1.1956,1.9069,0;2.9557,-.8819,0;2.3129,-.8833,0;4.8992,3.4321,0;2.1918,1.7762,0;1.3213,.2539,0;-.4923,.0873,0;3.6847,-.4592,0;-1.5866,-.0248,0;-2.291,.0372,0;-2.3531,-.6671,0;5.2794,-1.6803,0;4.3372,-1.3452,0;4.6408,-1.9839,0;4.9819,1.6158,0;5.4773,2.4844,0;5.6639,1.8024,0;2.9938,2.0268,0;3.9937,2.0344,0;3.49,2.5306,0;2.8703,.9564,0;3.055,.2738,0;2.3725,.0891,0;2.3888,-1.5216,0;1.6248,-2.1667,0;2.3294,-2.2262,0;.1382,-2.1701,0;-.5661,-2.2327,0;-.6288,-1.5284,0;

Duplicates ChEBI182012_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182012_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182012_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182012_s0.sdf

Formula	C₃₀H₄₀O₇
MW	512.64
InChIKey	HNFPPWVGLWDXQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.48
logP	5.9361
PSA	92.04
MR	137.734
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.56198
PM7_Total_Energy_ev	-6292.00017
PM7_Electronic_Energy_ev	-66788.22038
PM7_Dipole_Debye	8.41099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	474.74
PM7_COSMO_Volue_cubic_ang	635.47
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	9.39
PM7_Global_Hardness_ev	4.695
PM7_Global_Softness_ev	0.21299254526091588
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.17375
PM7_Electrophilicity_ev	2.552802555910543
OPENEYE_Name	[(1~{R},4~{b}~{R},5~{S},6~{a}~{S},8~{S},10~{a}~{S},10~{b}~{R},12~{a}~{R})-5-acetoxy-1-(3-furyl)-4~{b},7,7,10~{a},12~{a}-pentamethyl-3-oxo-1,5,6,6~{a},8,9,10,10~{b},11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
SMILES	c1cocc1C2C3(C(=CC(=O)O2)C4(C(CC3)C5(CCC(C(C5CC4OC(=O)C)(C)C)OC(=O)C)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@H](CC[C@@]2([C@@H]2[C@]1(C)C1=CC(=O)O[C@H]([C@@]1(CC2)C)c1ccoc1)C)OC(=O)C
InChI	1/C30H40O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h10,13,15-16,20-21,23-24,26H,8-9,11-12,14H2,1-7H3
InChI_3D	1S/C30H40O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h10,13,15-16,20-21,23-24,26H,8-9,11-12,14H2,1-7H3/t20-,21-,23+,24+,26+,28-,29-,30-/m1/s1
AuxInfo	1/0/N:24,25,29,30,28,26,27,10,11,1,12,13,2,14,5,3,8,9,4,16,17,6,18,19,7,15,23,22,20,21,32,33,31,34,36,37,35/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s5;;;;;s10;s11;;s4;s10;s14;s11;s14;s6s12s15;s6s16s19;s13s16s17;s17s18;s8;s9;s20;s21;s22;s23;s23;d7;d8;d9;s2s3;s7s15;s8s18;s9s19;s1;s2;s3;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:5.6083,4.7923,0;6.4525,5.3281,0;6.8595,3.7602,0;5.8598,3.8229,0;5.2358,1.0428,0;4.3646,1.54,0;6.1038,1.5495,0;-1.3276,-1.1125,0;5.1434,-.5706,0;2.6175,2.5304,0;.0014,1.016,0;3.4803,3.0415,0;.8755,1.5228,0;2.6335,-.4996,0;5.2235,3.0515,0;2.6265,1.5291,0;1.755,.0051,0;;3.5115,.0098,0;4.3609,2.5455,0;3.5013,1.0306,0;1.7541,1.0205,0;.8777,-.5071,0;-1.9698,-.346,0;4.8083,-1.5128,0;5.2296,2.0501,0;3.4937,2.0306,0;2.6214,.5227,0;2.0068,-1.8441,0;-.2453,-1.8493,0;6.9731,1.0552,0;-1.6702,-2.0519,0;6.1269,-.3897,0;7.2272,4.6951,0;6.0953,2.5587,0;-.3426,-.9395,0;4.495,.1907,0;5.1431,4.9757,0;6.4824,5.8272,0;7.1279,3.3384,0;5.2382,.5428,0;2.126,2.4388,0;2.4416,2.9984,0;-.491,.9293,0;-.17,1.4857,0;3.1547,3.421,0;3.7975,3.428,0;.5531,1.905,0;1.1956,1.9069,0;2.9557,-.8819,0;2.3129,-.8833,0;4.8992,3.4321,0;2.1918,1.7762,0;1.3213,.2539,0;-.4923,.0873,0;3.6847,-.4592,0;-1.5866,-.0248,0;-2.291,.0372,0;-2.3531,-.6671,0;5.2794,-1.6803,0;4.3372,-1.3452,0;4.6408,-1.9839,0;4.9819,1.6158,0;5.4773,2.4844,0;5.6639,1.8024,0;2.9938,2.0268,0;3.9937,2.0344,0;3.49,2.5306,0;2.8703,.9564,0;3.055,.2738,0;2.3725,.0891,0;2.3888,-1.5216,0;1.6248,-2.1667,0;2.3294,-2.2262,0;.1382,-2.1701,0;-.5661,-2.2327,0;-.6288,-1.5284,0;
Duplicates	ChEBI182012_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182012_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182012_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182012_s0.sdf