CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190344_s0 (104415)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey DHANXHHFIWKYCW-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 6.1261

PSA 77.76

MR 137.341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.36404

PM7_Total_Energy_ev -5488.02598

PM7_Electronic_Energy_ev -59956.51912

PM7_Dipole_Debye 2.82765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev 0.626

PM7_COSMO_Area_square_ang 443.96

PM7_COSMO_Volue_cubic_ang 609.69

PM7_Electron_Affinity_ev -0.626

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -3.8495

PM7_Electronigativity_ev 3.8495

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 1.6555301362976205

OPENEYE_Name (2~{S},4~{a}~{S},6~{a}~{R},6~{b}~{R},8~{a}~{R},9~{R},10~{R},12~{a}~{R},14~{b}~{S})-10-hydroxy-9-(hydroxymethyl)-2,4~{a},6~{a},6~{b},9,12~{a}-hexamethyl-1,3,4,5,6,7,8,8~{a},10,11,12,14~{b}-dodecahydropicene-2-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(C(=C1)C5(CCC(C(C5CC4)(C)CO)O)C)C)C)C)(C(=O)O)C

Canonical_SMILES OC[C@]1(C)[C@H](O)CC[C@@]2([C@H]1CC[C@]1(C2=CC=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@@](CC1)(C)C(=O)O)C)C)C

InChI 1/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7-8,20-21,23,31-32H,9-18H2,1-6H3,(H,33,34)/f/h33H

InChI_3D 1S/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7-8,20-21,23,31-32H,9-18H2,1-6H3,(H,33,34)/t20-,21-,23-,25-,26+,27-,28+,29-,30+/m1/s1

AuxInfo 1/1/N:28,27,25,29,24,26,1,2,6,7,9,8,13,11,12,10,14,30,3,15,16,4,17,5,22,21,19,23,18,20,34,33,31,32/E:(33,34)/F:28,27,25,29,24,26,1,2,6,7,9,8,13,11,12,10,14,30,3,15,16,4,17,5,22,21,19,23,18,20,34,33,32,31/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;s6;s7;;;s10;s11;;s3s14;s6;s7;s3s10;s4s9s16;s4s8s18;s5s11s14;s12s13s15;s16s17;s18;s19;s20;s21;s22;s23;s23;d5;s5;s17;s30;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;s33;s34;/rC:2.6401,2.5522,0;3.5105,3.0678,0;2.6493,1.5422,0;4.3987,2.5674,0;-1.722,.7214,0;6.1565,1.5628,0;6.1179,4.5898,0;5.281,1.0517,0;5.2574,4.0777,0;3.5418,.0098,0;;2.6562,-.5039,0;.8855,-.5114,0;.8832,1.536,0;1.7692,1.0293,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;1.7702,.0051,0;7.0072,3.0915,0;3.524,2.0396,0;3.7452,3.9389,0;5.2662,2.057,0;-.5983,2.6687,0;.9027,.5026,0;8.7278,3.411,0;7.6207,1.4526,0;-2.3645,1.4877,0;-2.0644,-.2182,0;7.5777,5.7478,0;7.9713,.516,0;2.2046,2.7978,0;3.5051,3.5678,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4593,0;-.1713,-.4697,0;-.4923,.0873,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;3.4991,3.5037,0;3.9913,4.3742,0;3.3099,4.185,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;-2.5568,-.3048,0;8.0691,5.8403,0;8.4645,.4337,0;

Duplicates ChEBI190344_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190344_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190344_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190344_s0.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	DHANXHHFIWKYCW-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	6.1261
PSA	77.76
MR	137.341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.36404
PM7_Total_Energy_ev	-5488.02598
PM7_Electronic_Energy_ev	-59956.51912
PM7_Dipole_Debye	2.82765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	0.626
PM7_COSMO_Area_square_ang	443.96
PM7_COSMO_Volue_cubic_ang	609.69
PM7_Electron_Affinity_ev	-0.626
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-3.8495
PM7_Electronigativity_ev	3.8495
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	1.6555301362976205
OPENEYE_Name	(2~{S},4~{a}~{S},6~{a}~{R},6~{b}~{R},8~{a}~{R},9~{R},10~{R},12~{a}~{R},14~{b}~{S})-10-hydroxy-9-(hydroxymethyl)-2,4~{a},6~{a},6~{b},9,12~{a}-hexamethyl-1,3,4,5,6,7,8,8~{a},10,11,12,14~{b}-dodecahydropicene-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(C(=C1)C5(CCC(C(C5CC4)(C)CO)O)C)C)C)C)(C(=O)O)C
Canonical_SMILES	OC[C@]1(C)[C@H](O)CC[C@@]2([C@H]1CC[C@]1(C2=CC=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@@](CC1)(C)C(=O)O)C)C)C
InChI	1/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7-8,20-21,23,31-32H,9-18H2,1-6H3,(H,33,34)/f/h33H
InChI_3D	1S/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7-8,20-21,23,31-32H,9-18H2,1-6H3,(H,33,34)/t20-,21-,23-,25-,26+,27-,28+,29-,30+/m1/s1
AuxInfo	1/1/N:28,27,25,29,24,26,1,2,6,7,9,8,13,11,12,10,14,30,3,15,16,4,17,5,22,21,19,23,18,20,34,33,31,32/E:(33,34)/F:28,27,25,29,24,26,1,2,6,7,9,8,13,11,12,10,14,30,3,15,16,4,17,5,22,21,19,23,18,20,34,33,32,31/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;s6;s7;;;s10;s11;;s3s14;s6;s7;s3s10;s4s9s16;s4s8s18;s5s11s14;s12s13s15;s16s17;s18;s19;s20;s21;s22;s23;s23;d5;s5;s17;s30;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s32;s33;s34;/rC:2.6401,2.5522,0;3.5105,3.0678,0;2.6493,1.5422,0;4.3987,2.5674,0;-1.722,.7214,0;6.1565,1.5628,0;6.1179,4.5898,0;5.281,1.0517,0;5.2574,4.0777,0;3.5418,.0098,0;;2.6562,-.5039,0;.8855,-.5114,0;.8832,1.536,0;1.7692,1.0293,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;1.7702,.0051,0;7.0072,3.0915,0;3.524,2.0396,0;3.7452,3.9389,0;5.2662,2.057,0;-.5983,2.6687,0;.9027,.5026,0;8.7278,3.411,0;7.6207,1.4526,0;-2.3645,1.4877,0;-2.0644,-.2182,0;7.5777,5.7478,0;7.9713,.516,0;2.2046,2.7978,0;3.5051,3.5678,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4593,0;-.1713,-.4697,0;-.4923,.0873,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;3.4991,3.5037,0;3.9913,4.3742,0;3.3099,4.185,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;-2.5568,-.3048,0;8.0691,5.8403,0;8.4645,.4337,0;
Duplicates	ChEBI190344_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190344_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190344_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190344_s0.sdf