CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14660 (11950)

Formula C₂₀H₂₄O₃

MW 312.41

InChIKey CMRJPMODSSEAPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.9001

PSA 43.37

MR 89.601

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.35626

PM7_Total_Energy_ev -3666.71022

PM7_Electronic_Energy_ev -29227.49933

PM7_Dipole_Debye 6.01117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 329.45

PM7_COSMO_Volue_cubic_ang 387.75

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 2.9105377283314944

OPENEYE_Name [(8~{S},13~{S},14~{S},17~{S})-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate

SMILES C1=CC2(C(CCC2OC(=O)C)C3C1=C4C(=CC(=O)CC4)CC3)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21

InChI 1/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3

InChI_3D 1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1

AuxInfo 1/0/N:19,20,9,11,12,10,13,14,1,3,2,8,5,7,6,4,15,16,17,18,22,21,23/rA:47cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4s5;s2;;s5;s6;s7s10;s9;;s13;s4s12;s13s15;s14;s3s16s17;s8;s18;d7;d8;s8s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:2.5967,2.5196,0;.8679,-.4977,0;3.4743,3.0237,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;;4.9141,4.733,0;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.8986,4.9088,0;5.2163,2.0206,0;-.8653,-.5013,0;4.2697,5.4976,0;4.5742,3.7925,0;2.1634,2.7691,0;.8677,-.9977,0;3.4749,3.5237,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.9865,4.4166,0;5.8106,5.401,0;6.3908,4.9967,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates DB14660

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14660.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14660.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14660.sdf

Formula	C₂₀H₂₄O₃
MW	312.41
InChIKey	CMRJPMODSSEAPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.9001
PSA	43.37
MR	89.601
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.35626
PM7_Total_Energy_ev	-3666.71022
PM7_Electronic_Energy_ev	-29227.49933
PM7_Dipole_Debye	6.01117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	329.45
PM7_COSMO_Volue_cubic_ang	387.75
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	2.9105377283314944
OPENEYE_Name	[(8~{S},13~{S},14~{S},17~{S})-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] acetate
SMILES	C1=CC2(C(CCC2OC(=O)C)C3C1=C4C(=CC(=O)CC4)CC3)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21
InChI	1/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3
InChI_3D	1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1
AuxInfo	1/0/N:19,20,9,11,12,10,13,14,1,3,2,8,5,7,6,4,15,16,17,18,22,21,23/rA:47cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4s5;s2;;s5;s6;s7s10;s9;;s13;s4s12;s13s15;s14;s3s16s17;s8;s18;d7;d8;s8s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:2.5967,2.5196,0;.8679,-.4977,0;3.4743,3.0237,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;;4.9141,4.733,0;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.8986,4.9088,0;5.2163,2.0206,0;-.8653,-.5013,0;4.2697,5.4976,0;4.5742,3.7925,0;2.1634,2.7691,0;.8677,-.9977,0;3.4749,3.5237,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.9865,4.4166,0;5.8106,5.401,0;6.3908,4.9967,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	DB14660
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14660.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14660.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14660.sdf