CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180522_s0 (96337)

Formula C₃₀H₄₈O₂

MW 440.71

InChIKey IFVLEXPVJXHCAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.43

logP 7.3479

PSA 37.3

MR 135.082

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.71644

PM7_Total_Energy_ev -4924.36169

PM7_Electronic_Energy_ev -57285.27405

PM7_Dipole_Debye 3.97988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev 0.966

PM7_COSMO_Area_square_ang 410.41

PM7_COSMO_Volue_cubic_ang 602.42

PM7_Electron_Affinity_ev -0.966

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 10.07

PM7_Global_Hardness_ev 5.035

PM7_Global_Softness_ev 0.19860973187686196

PM7_Chemical_Potential_ev -4.069

PM7_Electronigativity_ev 4.069

PM7_Back_Donation_Energy_ev -1.25875

PM7_Electrophilicity_ev 1.6441669314796425

OPENEYE_Name (4~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{a}~{R},14~{b}~{R})-10-hydroxy-2,2,6~{b},9,9,12~{a},14~{a}-heptamethyl-1,3,4,5,6~{a},7,8,8~{a},10,11,12,13,14,14~{b}-tetradecahydropicene-4~{a}-carbaldehyde

SMILES C1=C2C3(CCC4C(C3CCC2(C5CC(CCC5(C1)C=O)(C)C)C)(CCC(C4(C)C)O)C)C

Canonical_SMILES O=C[C@]12CC=C3[C@]([C@H]2CC(CC1)(C)C)(C)CC[C@@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O

InChI 1/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,19-21,23-24,32H,8-9,11-18H2,1-7H3

InChI_3D 1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,19-21,23-24,32H,8-9,11-18H2,1-7H3/t20-,21-,23+,24+,27-,28+,29-,30-/m0/s1

AuxInfo 1/0/N:27,28,29,30,26,24,25,6,5,1,7,9,8,11,4,12,10,13,3,15,14,2,16,17,22,23,21,18,19,20,31,32/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;;s7;s10;;s5;s6;s13;s7;s2s9s14;s2s8s16;s3s4s10s16;s11s14s15;s12s13;s15s17;s18;s19;s21;s22;s22;s23;s23;d3;s17;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;/rC:3.5418,.0098,0;3.5317,1.0396,0;.9027,.5026,0;2.6562,-.5039,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;2.6401,2.5522,0;5.281,1.0517,0;.8855,-.5114,0;5.2574,4.0777,0;;.8832,1.536,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;4.4023,1.5534,0;2.6493,1.5422,0;1.7702,.0051,0;5.2686,3.0777,0;.0015,1.0247,0;7.0072,3.0915,0;3.533,2.0477,0;2.6543,.5422,0;5.276,2.0777,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;.0382,.0001,0;7.5777,5.7478,0;3.9763,-.2376,0;.9013,1.0026,0;2.9784,-.8863,0;2.3356,-.8876,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;4.7661,3.985,0;5.0805,4.5454,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;4.3943,3.0674,0;6.1389,3.082,0;1.7672,1.5293,0;7.4915,4.0147,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;3.1542,.5447,0;2.6567,.0422,0;2.1543,.5397,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;8.0691,5.8403,0;

Duplicates ChEBI180522_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180522_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180522_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180522_s0.sdf

Formula	C₃₀H₄₈O₂
MW	440.71
InChIKey	IFVLEXPVJXHCAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.43
logP	7.3479
PSA	37.3
MR	135.082
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.71644
PM7_Total_Energy_ev	-4924.36169
PM7_Electronic_Energy_ev	-57285.27405
PM7_Dipole_Debye	3.97988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	0.966
PM7_COSMO_Area_square_ang	410.41
PM7_COSMO_Volue_cubic_ang	602.42
PM7_Electron_Affinity_ev	-0.966
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	10.07
PM7_Global_Hardness_ev	5.035
PM7_Global_Softness_ev	0.19860973187686196
PM7_Chemical_Potential_ev	-4.069
PM7_Electronigativity_ev	4.069
PM7_Back_Donation_Energy_ev	-1.25875
PM7_Electrophilicity_ev	1.6441669314796425
OPENEYE_Name	(4~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},12~{a}~{R},14~{a}~{R},14~{b}~{R})-10-hydroxy-2,2,6~{b},9,9,12~{a},14~{a}-heptamethyl-1,3,4,5,6~{a},7,8,8~{a},10,11,12,13,14,14~{b}-tetradecahydropicene-4~{a}-carbaldehyde
SMILES	C1=C2C3(CCC4C(C3CCC2(C5CC(CCC5(C1)C=O)(C)C)C)(CCC(C4(C)C)O)C)C
Canonical_SMILES	O=C[C@]12CC=C3[C@]([C@H]2CC(CC1)(C)C)(C)CC[C@@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O
InChI	1/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,19-21,23-24,32H,8-9,11-18H2,1-7H3
InChI_3D	1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,19-21,23-24,32H,8-9,11-18H2,1-7H3/t20-,21-,23+,24+,27-,28+,29-,30-/m0/s1
AuxInfo	1/0/N:27,28,29,30,26,24,25,6,5,1,7,9,8,11,4,12,10,13,3,15,14,2,16,17,22,23,21,18,19,20,31,32/E:(1,2)(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s5;s6;;s7;s10;;s5;s6;s13;s7;s2s9s14;s2s8s16;s3s4s10s16;s11s14s15;s12s13;s15s17;s18;s19;s21;s22;s22;s23;s23;d3;s17;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;/rC:3.5418,.0098,0;3.5317,1.0396,0;.9027,.5026,0;2.6562,-.5039,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;2.6401,2.5522,0;5.281,1.0517,0;.8855,-.5114,0;5.2574,4.0777,0;;.8832,1.536,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;4.4023,1.5534,0;2.6493,1.5422,0;1.7702,.0051,0;5.2686,3.0777,0;.0015,1.0247,0;7.0072,3.0915,0;3.533,2.0477,0;2.6543,.5422,0;5.276,2.0777,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;.0382,.0001,0;7.5777,5.7478,0;3.9763,-.2376,0;.9013,1.0026,0;2.9784,-.8863,0;2.3356,-.8876,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;4.7661,3.985,0;5.0805,4.5454,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;4.3943,3.0674,0;6.1389,3.082,0;1.7672,1.5293,0;7.4915,4.0147,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;3.1542,.5447,0;2.6567,.0422,0;2.1543,.5397,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.6347,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;8.0691,5.8403,0;
Duplicates	ChEBI180522_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180522_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180522_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180522_s0.sdf