CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14659 (11949)

Formula C₂₅H₃₂O₄

MW 396.53

InChIKey UDKABVSQKJNZBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.7414

PSA 60.44

MR 113.614

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.78407

PM7_Total_Energy_ev -4684.08042

PM7_Electronic_Energy_ev -44478.26667

PM7_Dipole_Debye 1.38301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 388.49

PM7_COSMO_Volue_cubic_ang 503.25

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 2.818420998864926

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-6,10,13-trimethyl-16-methylene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate

SMILES C1=C2C(=CC3C4CC(=C)C(C4(CCC3C2(CCC1=O)C)C)(C(=O)C)OC(=O)C)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)[C@]2(OC(=O)C)C(=O)C)C)C)C

InChI 1/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3

InChI_3D 1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1

AuxInfo 1/0/N:21,7,22,23,24,25,10,13,12,14,2,11,1,4,6,8,9,5,15,17,3,16,18,20,19,27,28,26,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;d6;;;s5;s6;s10;;s13;s2;s11s15;s13s15;s3s12s17;s6s8;s14s16s19;s4;s8;s9;s18;s20;d5;d8;d9;s9s19;s1;s2;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;6.0928,2.5162,0;6.9606,3.013,0;4.0908,4.366,0;7.3306,4.1908,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;4.4308,5.3064,0;7.9748,4.9556,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;3.1064,4.1901,0;7.6708,3.2505,0;6.3461,4.3663,0;.8677,-.9977,0;3.9075,-.2483,0;6.9625,3.513,0;7.3927,2.7615,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;8.3572,4.6335,0;7.5924,5.2778,0;8.297,5.3381,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB14659

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14659.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14659.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14659.sdf

Formula	C₂₅H₃₂O₄
MW	396.53
InChIKey	UDKABVSQKJNZBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.7414
PSA	60.44
MR	113.614
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.78407
PM7_Total_Energy_ev	-4684.08042
PM7_Electronic_Energy_ev	-44478.26667
PM7_Dipole_Debye	1.38301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	388.49
PM7_COSMO_Volue_cubic_ang	503.25
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	2.818420998864926
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-6,10,13-trimethyl-16-methylene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES	C1=C2C(=CC3C4CC(=C)C(C4(CCC3C2(CCC1=O)C)C)(C(=O)C)OC(=O)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)[C@]2(OC(=O)C)C(=O)C)C)C)C
InChI	1/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3
InChI_3D	1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1
AuxInfo	1/0/N:21,7,22,23,24,25,10,13,12,14,2,11,1,4,6,8,9,5,15,17,3,16,18,20,19,27,28,26,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;d6;;;s5;s6;s10;;s13;s2;s11s15;s13s15;s3s12s17;s6s8;s14s16s19;s4;s8;s9;s18;s20;d5;d8;d9;s9s19;s1;s2;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;6.0928,2.5162,0;6.9606,3.013,0;4.0908,4.366,0;7.3306,4.1908,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;4.4308,5.3064,0;7.9748,4.9556,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;3.1064,4.1901,0;7.6708,3.2505,0;6.3461,4.3663,0;.8677,-.9977,0;3.9075,-.2483,0;6.9625,3.513,0;7.3927,2.7615,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;8.3572,4.6335,0;7.5924,5.2778,0;8.297,5.3381,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB14659
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14659.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14659.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14659.sdf