CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14583 (11905)

Formula C₂₃H₃₀O₄

MW 370.49

InChIKey CKFBRGLGTWAVLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

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 2.88

logP 4.1852

PSA 60.44

MR 104.734

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.14704

PM7_Total_Energy_ev -4411.81436

PM7_Electronic_Energy_ev -39967.79909

PM7_Dipole_Debye 1.46298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 367.94

PM7_COSMO_Volue_cubic_ang 468.86

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 9.77

PM7_Global_Hardness_ev 4.885

PM7_Global_Softness_ev 0.2047082906857728

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -1.22125

PM7_Electrophilicity_ev 2.546585875127943

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-13-methyl-16-methylene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate

SMILES C1=C2CCC3C4CC(=C)C(C4(CCC3C2CCC1=O)C)(C(=O)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@]1(C(=O)C)C(=C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12

InChI 1/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3

InChI_3D 1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1

AuxInfo 1/0/N:5,21,22,23,8,9,11,12,13,14,10,1,4,6,7,2,3,15,18,17,16,20,19,25,26,24,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;s3;s4;s8;s9;;s13;s2s12;s10;s11s16;s13s15s17;s4s6;s14s16s19;s6;s7;s20;d3;d6;d7;s7s19;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8679,-.4977,0;1.7371,0,0;;6.0928,2.5162,0;6.9606,3.013,0;4.0908,4.366,0;7.3306,4.1908,0;2.6037,-.4989,0;0,1.0056,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;1.7358,1.0056,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;4.4308,5.3064,0;7.9748,4.9556,0;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;6.9625,3.513,0;7.3927,2.7615,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;.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;1.3022,.7566,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;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;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;

Duplicates DB14583

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14583.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14583.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14583.sdf

Formula	C₂₃H₃₀O₄
MW	370.49
InChIKey	CKFBRGLGTWAVLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
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	2.88
logP	4.1852
PSA	60.44
MR	104.734
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.14704
PM7_Total_Energy_ev	-4411.81436
PM7_Electronic_Energy_ev	-39967.79909
PM7_Dipole_Debye	1.46298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	367.94
PM7_COSMO_Volue_cubic_ang	468.86
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	9.77
PM7_Global_Hardness_ev	4.885
PM7_Global_Softness_ev	0.2047082906857728
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-1.22125
PM7_Electrophilicity_ev	2.546585875127943
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-13-methyl-16-methylene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C1=C2CCC3C4CC(=C)C(C4(CCC3C2CCC1=O)C)(C(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@]1(C(=O)C)C(=C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI	1/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3
InChI_3D	1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
AuxInfo	1/0/N:5,21,22,23,8,9,11,12,13,14,10,1,4,6,7,2,3,15,18,17,16,20,19,25,26,24,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;s3;s4;s8;s9;;s13;s2s12;s10;s11s16;s13s15s17;s4s6;s14s16s19;s6;s7;s20;d3;d6;d7;s7s19;s1;s5;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.8679,-.4977,0;1.7371,0,0;;6.0928,2.5162,0;6.9606,3.013,0;4.0908,4.366,0;7.3306,4.1908,0;2.6037,-.4989,0;0,1.0056,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;1.7358,1.0056,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;4.349,2.5184,0;4.4308,5.3064,0;7.9748,4.9556,0;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;6.9625,3.513,0;7.3927,2.7615,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;.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;1.3022,.7566,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;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;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;
Duplicates	DB14583
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14583.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14583.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14583.sdf