CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08547 (8161)

Formula C₂₅H₃₄O₆

MW 430.54

InChIKey JBBNFGYRYNBDIH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 4.11

PSA 97.74

MR 116.296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.88212

PM7_Total_Energy_ev -5303.46202

PM7_Electronic_Energy_ev -50066.70006

PM7_Dipole_Debye 2.31855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 421.38

PM7_COSMO_Volue_cubic_ang 539.35

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 9.721

PM7_Global_Hardness_ev 4.8605

PM7_Global_Softness_ev 0.20574015019030964

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.215125

PM7_Electrophilicity_ev 2.580503266124884

OPENEYE_Name 4-[[(8~{S},9~{S},10~{R},11~{R},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxo-butanoic acid

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)OC(=O)CCC(=O)O)C)C(=O)C

Canonical_SMILES O=C(O[C@@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCC(=O)C=C1CC3)CC[C@@H]2C(=O)C)CCC(=O)O

InChI 1/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1

AuxInfo 1/1/N:21,22,23,7,9,11,12,24,25,8,10,1,13,4,2,3,15,14,16,18,5,6,17,19,20,27,26,28,30,29,31/E:(28,29)/F:21,22,23,7,9,11,12,24,25,8,10,1,13,4,2,3,15,14,16,18,5,6,17,19,20,27,26,30,28,29,31/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s7;s8;;s11;;s4s11;s9;s12s15;s15;s13s17;s2s10s17;s13s14s16;s4;s19;s20;s5;s6s24;d3;d4;d5;d6;s5;s6s18;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;1.9875,5.9297,0;.9678,3.1083,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;1.6476,4.9893,0;1.3077,4.0488,0;-.8653,-.5013,0;7.3306,4.1908,0;2.9719,6.1056,0;-.0166,2.9325,0;1.343,6.6943,0;1.6123,2.3437,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.4257,2.9894,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;2.1178,4.8193,0;1.1774,5.1592,0;.8375,4.2188,0;1.7779,3.8788,0;1.513,7.1645,0;

Duplicates DB08547

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08547.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08547.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08547.sdf

Formula	C₂₅H₃₄O₆
MW	430.54
InChIKey	JBBNFGYRYNBDIH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	4.11
PSA	97.74
MR	116.296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.88212
PM7_Total_Energy_ev	-5303.46202
PM7_Electronic_Energy_ev	-50066.70006
PM7_Dipole_Debye	2.31855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	421.38
PM7_COSMO_Volue_cubic_ang	539.35
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	9.721
PM7_Global_Hardness_ev	4.8605
PM7_Global_Softness_ev	0.20574015019030964
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.215125
PM7_Electrophilicity_ev	2.580503266124884
OPENEYE_Name	4-[[(8~{S},9~{S},10~{R},11~{R},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxo-butanoic acid
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)OC(=O)CCC(=O)O)C)C(=O)C
Canonical_SMILES	O=C(O[C@@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCC(=O)C=C1CC3)CC[C@@H]2C(=O)C)CCC(=O)O
InChI	1/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1
AuxInfo	1/1/N:21,22,23,7,9,11,12,24,25,8,10,1,13,4,2,3,15,14,16,18,5,6,17,19,20,27,26,28,30,29,31/E:(28,29)/F:21,22,23,7,9,11,12,24,25,8,10,1,13,4,2,3,15,14,16,18,5,6,17,19,20,27,26,30,28,29,31/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s7;s8;;s11;;s4s11;s9;s12s15;s15;s13s17;s2s10s17;s13s14s16;s4;s19;s20;s5;s6s24;d3;d4;d5;d6;s5;s6s18;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;1.9875,5.9297,0;.9678,3.1083,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;1.6476,4.9893,0;1.3077,4.0488,0;-.8653,-.5013,0;7.3306,4.1908,0;2.9719,6.1056,0;-.0166,2.9325,0;1.343,6.6943,0;1.6123,2.3437,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.4257,2.9894,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;2.1178,4.8193,0;1.1774,5.1592,0;.8375,4.2188,0;1.7779,3.8788,0;1.513,7.1645,0;
Duplicates	DB08547
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08547.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08547.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08547.sdf