CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191833_s0 (105579)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey KQTSQSVDAUIWJH-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 6.4126

PSA 74.6

MR 137.152

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.20868

PM7_Total_Energy_ev -5488.73391

PM7_Electronic_Energy_ev -61170.5222

PM7_Dipole_Debye 3.65039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev 0.923

PM7_COSMO_Area_square_ang 434.97

PM7_COSMO_Volue_cubic_ang 607.78

PM7_Electron_Affinity_ev -0.923

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 10.057

PM7_Global_Hardness_ev 5.0285

PM7_Global_Softness_ev 0.19886646117132345

PM7_Chemical_Potential_ev -4.1055

PM7_Electronigativity_ev 4.1055

PM7_Back_Donation_Energy_ev -1.257125

PM7_Electrophilicity_ev 1.6759600526996121

OPENEYE_Name (1~{R},2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{b}~{S})-1-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxo-3,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-dodecahydro-2~{H}-picene-4~{a}-carboxylic acid

SMILES C1=C2C3C(CCC(C3(C)O)C)(CCC2(C4(CCC5C(C(=O)CCC5(C4C1)C)(C)C)C)C)C(=O)O

Canonical_SMILES C[C@@H]1CC[C@]2([C@@H]([C@]1(C)O)C1=CC[C@@H]3[C@]([C@]1(CC2)C)(C)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C(=O)O

InChI 1/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20-,21+,23-,26-,27+,28+,29-,30+/m1/s1

AuxInfo 1/1/N:24,26,27,28,25,29,30,1,5,9,8,6,7,13,11,10,12,17,2,16,15,3,14,4,19,21,18,22,23,20,31,32,33,34/E:(2,3)(32,33)/F:24,26,27,28,25,29,30,1,5,9,8,6,7,13,11,10,12,17,2,16,15,3,14,4,19,21,18,22,23,20,31,33,32,34/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s6;;;;s9;s10;s8;s2;s5;s8;s9;s2s10;s3s16;s4s11s12s14;s7s15s16;s13s15s18;s14s17;s17;s18;s19;s19;s21;s22;s23;d3;d4;s4;s23;s1;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;s33;s34;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;7.6684,1.7239,0;2.6401,2.5522,0;.0015,1.0247,0;.8832,1.536,0;2.6562,-.5039,0;6.9982,4.0965,0;5.281,1.0517,0;7.0072,3.0915,0;6.1565,1.5628,0;3.5418,.0098,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;6.1179,4.5898,0;4.4023,1.5534,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;5.2574,4.0777,0;7.2253,5.9448,0;5.2662,2.057,0;2.0146,-1.8484,0;.2439,-1.2784,0;2.6365,.5315,0;3.524,2.0396,0;4.2747,3.8924,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;4.6383,5.7145,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;2.9784,-.8863,0;2.3356,-.8876,0;7.1638,4.5683,0;7.4915,4.0147,0;5.6042,.6702,0;4.9615,.6671,0;7.4988,3.1828,0;7.1825,2.6232,0;6.648,1.6547,0;6.3311,1.0943,0;4.0336,.1002,0;3.715,-.4593,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;5.7915,4.9686,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;2.3966,-1.5258,0;1.6326,-2.171,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.1396,-.9576,0;-.0769,-1.6619,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;4.3674,3.401,0;4.1821,4.3837,0;3.7834,3.7997,0;8.9646,1.9884,0;4.1448,5.7952,0;

Duplicates ChEBI191833_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191833_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191833_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191833_s0.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	KQTSQSVDAUIWJH-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	6.4126
PSA	74.6
MR	137.152
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.20868
PM7_Total_Energy_ev	-5488.73391
PM7_Electronic_Energy_ev	-61170.5222
PM7_Dipole_Debye	3.65039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	0.923
PM7_COSMO_Area_square_ang	434.97
PM7_COSMO_Volue_cubic_ang	607.78
PM7_Electron_Affinity_ev	-0.923
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	10.057
PM7_Global_Hardness_ev	5.0285
PM7_Global_Softness_ev	0.19886646117132345
PM7_Chemical_Potential_ev	-4.1055
PM7_Electronigativity_ev	4.1055
PM7_Back_Donation_Energy_ev	-1.257125
PM7_Electrophilicity_ev	1.6759600526996121
OPENEYE_Name	(1~{R},2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{b}~{S})-1-hydroxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxo-3,4,5,6,6~{a},7,8,8~{a},11,12,13,14~{b}-dodecahydro-2~{H}-picene-4~{a}-carboxylic acid
SMILES	C1=C2C3C(CCC(C3(C)O)C)(CCC2(C4(CCC5C(C(=O)CCC5(C4C1)C)(C)C)C)C)C(=O)O
Canonical_SMILES	C[C@@H]1CC[C@]2([C@@H]([C@]1(C)O)C1=CC[C@@H]3[C@]([C@]1(CC2)C)(C)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C(=O)O
InChI	1/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20-,21+,23-,26-,27+,28+,29-,30+/m1/s1
AuxInfo	1/1/N:24,26,27,28,25,29,30,1,5,9,8,6,7,13,11,10,12,17,2,16,15,3,14,4,19,21,18,22,23,20,31,32,33,34/E:(2,3)(32,33)/F:24,26,27,28,25,29,30,1,5,9,8,6,7,13,11,10,12,17,2,16,15,3,14,4,19,21,18,22,23,20,31,33,32,34/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s6;;;;s9;s10;s8;s2;s5;s8;s9;s2s10;s3s16;s4s11s12s14;s7s15s16;s13s15s18;s14s17;s17;s18;s19;s19;s21;s22;s23;d3;d4;s4;s23;s1;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;s33;s34;/rC:3.5105,3.0678,0;4.3987,2.5674,0;;7.6684,1.7239,0;2.6401,2.5522,0;.0015,1.0247,0;.8832,1.536,0;2.6562,-.5039,0;6.9982,4.0965,0;5.281,1.0517,0;7.0072,3.0915,0;6.1565,1.5628,0;3.5418,.0098,0;5.2686,3.0777,0;2.6493,1.5422,0;1.7702,.0051,0;6.1179,4.5898,0;4.4023,1.5534,0;.8855,-.5114,0;6.1432,2.582,0;1.7692,1.0293,0;3.5317,1.0396,0;5.2574,4.0777,0;7.2253,5.9448,0;5.2662,2.057,0;2.0146,-1.8484,0;.2439,-1.2784,0;2.6365,.5315,0;3.524,2.0396,0;4.2747,3.8924,0;-.8664,-.4993,0;7.6795,.724,0;8.5288,2.2335,0;4.6383,5.7145,0;3.5051,3.5678,0;2.1486,2.4606,0;2.4642,3.0202,0;-.4909,.938,0;-.1699,1.4944,0;.5608,1.9182,0;1.2033,1.9201,0;2.9784,-.8863,0;2.3356,-.8876,0;7.1638,4.5683,0;7.4915,4.0147,0;5.6042,.6702,0;4.9615,.6671,0;7.4988,3.1828,0;7.1825,2.6232,0;6.648,1.6547,0;6.3311,1.0943,0;4.0336,.1002,0;3.715,-.4593,0;5.6992,3.3318,0;2.2147,1.7893,0;1.3365,.2538,0;5.7915,4.9686,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;2.3966,-1.5258,0;1.6326,-2.171,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.1396,-.9576,0;-.0769,-1.6619,0;2.8854,.9651,0;3.0701,.2826,0;2.3876,.0978,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;4.3674,3.401,0;4.1821,4.3837,0;3.7834,3.7997,0;8.9646,1.9884,0;4.1448,5.7952,0;
Duplicates	ChEBI191833_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191833_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191833_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191833_s0.sdf