CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02329 (2597)

Formula C₃₄H₅₀O₇

MW 570.76

InChIKey OBZHEBDUNPOCJG-QSPFTBNGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.66

logP 6.8283

PSA 117.97

MR 157.977

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.28719

PM7_Total_Energy_ev -6921.12666

PM7_Electronic_Energy_ev -77077.52352

PM7_Dipole_Debye 6.95051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 531.21

PM7_COSMO_Volue_cubic_ang 715.8

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 9.578

PM7_Global_Hardness_ev 4.789

PM7_Global_Softness_ev 0.20881186051367717

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.19725

PM7_Electrophilicity_ev 2.3338884944664855

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

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC(=O)CCC(=O)O)C)C)C)C)(C(=O)O)C

Canonical_SMILES O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C)CCC(=O)O

InChI 1/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/f/h36,39H

InChI_3D 1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1

AuxInfo 1/1/N:31,32,28,27,29,26,30,33,34,7,8,12,11,14,10,13,9,1,15,2,16,3,18,19,5,6,17,4,25,22,21,23,20,24,35,37,40,38,36,39,41/E:(1,2)(36,37)(39,40)/F:31,32,28,27,29,26,30,33,34,7,8,12,11,14,10,13,9,1,15,2,16,3,18,19,5,6,17,4,25,22,21,23,20,24,35,40,37,38,39,36,41/E:(1,2)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;s7;s8;s9;s10;;s2s15;s3;s7;s8;s2s9;s4s10s15;s13s14s16;s12s17s18;s11s17s20;s18s19;s20;s21;s22;s23;s24;s25;s25;s5;s6s33;d3;d4;d5;d6;s4;s5;s6s19;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s40;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;-1.722,.7214,0;9.5539,8.7635,0;8.5605,5.9328,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8855,-.5114,0;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;.0015,1.0247,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;3.524,2.0396,0;-.5983,2.6687,0;.9027,.5026,0;3.7452,3.9389,0;5.2662,2.057,0;8.7278,3.411,0;7.6207,1.4526,0;9.2228,7.8199,0;8.8916,6.8763,0;3.4996,4.0677,0;-2.3645,1.4877,0;8.9024,9.5221,0;9.212,5.1742,0;-2.0644,-.2182,0;10.5367,8.9485,0;7.5777,5.7478,0;2.2046,2.7978,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;-.1713,-.4697,0;-.4923,.0873,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;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;4.833,2.3197,0;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;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;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;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;8.751,7.9855,0;9.6946,7.6543,0;9.3634,6.7107,0;8.4198,7.0419,0;-2.5568,-.3048,0;10.7023,9.4203,0;

Duplicates DB02329

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02329.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02329.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02329.sdf

Formula	C₃₄H₅₀O₇
MW	570.76
InChIKey	OBZHEBDUNPOCJG-QSPFTBNGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.66
logP	6.8283
PSA	117.97
MR	157.977
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.28719
PM7_Total_Energy_ev	-6921.12666
PM7_Electronic_Energy_ev	-77077.52352
PM7_Dipole_Debye	6.95051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	531.21
PM7_COSMO_Volue_cubic_ang	715.8
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	9.578
PM7_Global_Hardness_ev	4.789
PM7_Global_Softness_ev	0.20881186051367717
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.19725
PM7_Electrophilicity_ev	2.3338884944664855
OPENEYE_Name	(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{S},14~{b}~{R})-10-(3-carboxypropanoyloxy)-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxo-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picene-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1=O)(CCC(C5(C)C)OC(=O)CCC(=O)O)C)C)C)C)(C(=O)O)C
Canonical_SMILES	O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C)CCC(=O)O
InChI	1/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/f/h36,39H
InChI_3D	1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
AuxInfo	1/1/N:31,32,28,27,29,26,30,33,34,7,8,12,11,14,10,13,9,1,15,2,16,3,18,19,5,6,17,4,25,22,21,23,20,24,35,37,40,38,36,39,41/E:(1,2)(36,37)(39,40)/F:31,32,28,27,29,26,30,33,34,7,8,12,11,14,10,13,9,1,15,2,16,3,18,19,5,6,17,4,25,22,21,23,20,24,35,40,37,38,39,36,41/E:(1,2)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;s7;s8;s9;s10;;s2s15;s3;s7;s8;s2s9;s4s10s15;s13s14s16;s12s17s18;s11s17s20;s18s19;s20;s21;s22;s23;s24;s25;s25;s5;s6s33;d3;d4;d5;d6;s4;s5;s6s19;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s40;/rC:2.6401,2.5522,0;2.6493,1.5422,0;3.5105,3.0678,0;-1.722,.7214,0;9.5539,8.7635,0;8.5605,5.9328,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8855,-.5114,0;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;.0015,1.0247,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;3.524,2.0396,0;-.5983,2.6687,0;.9027,.5026,0;3.7452,3.9389,0;5.2662,2.057,0;8.7278,3.411,0;7.6207,1.4526,0;9.2228,7.8199,0;8.8916,6.8763,0;3.4996,4.0677,0;-2.3645,1.4877,0;8.9024,9.5221,0;9.212,5.1742,0;-2.0644,-.2182,0;10.5367,8.9485,0;7.5777,5.7478,0;2.2046,2.7978,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;-.1713,-.4697,0;-.4923,.0873,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;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;4.833,2.3197,0;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;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;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;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;8.751,7.9855,0;9.6946,7.6543,0;9.3634,6.7107,0;8.4198,7.0419,0;-2.5568,-.3048,0;10.7023,9.4203,0;
Duplicates	DB02329
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02329.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02329.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02329.sdf