CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12787 (10568)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey ZDHCJEIGTNNEMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.2693

PSA 37.3

MR 90.4638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.09603

PM7_Total_Energy_ev -3453.51331

PM7_Electronic_Energy_ev -29816.01134

PM7_Dipole_Debye 3.47237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 322.33

PM7_COSMO_Volue_cubic_ang 398.23

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 9.776

PM7_Global_Hardness_ev 4.888

PM7_Global_Softness_ev 0.20458265139116202

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.222

PM7_Electrophilicity_ev 2.4720801963993453

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4(CC)O)C

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

InChI 1/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3

InChI_3D 1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

AuxInfo 1/0/N:19,18,20,4,5,6,7,8,9,10,11,1,2,3,12,14,13,15,16,17,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s2s7;s6;s8s12s13;s9s13;s10s15;s11s16;s16;;s17s19;d3;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;6.3461,4.3663,0;.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;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.4732,4.6882,0;3.7085,4.0437,0;6.176,4.8365,0;

Duplicates DB12787

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12787.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12787.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12787.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	ZDHCJEIGTNNEMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.2693
PSA	37.3
MR	90.4638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.09603
PM7_Total_Energy_ev	-3453.51331
PM7_Electronic_Energy_ev	-29816.01134
PM7_Dipole_Debye	3.47237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	322.33
PM7_COSMO_Volue_cubic_ang	398.23
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	9.776
PM7_Global_Hardness_ev	4.888
PM7_Global_Softness_ev	0.20458265139116202
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.222
PM7_Electrophilicity_ev	2.4720801963993453
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4(CC)O)C
Canonical_SMILES	CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI	1/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3
InChI_3D	1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
AuxInfo	1/0/N:19,18,20,4,5,6,7,8,9,10,11,1,2,3,12,14,13,15,16,17,21,22/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s2s7;s6;s8s12s13;s9s13;s10s15;s11s16;s16;;s17s19;d3;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;6.3461,4.3663,0;.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;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.4732,4.6882,0;3.7085,4.0437,0;6.176,4.8365,0;
Duplicates	DB12787
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12787.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12787.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12787.sdf