CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00977 (1144)

Formula C₂₀H₂₄O₂

MW 296.41

InChIKey BFPYWIDHMRZLRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.6126

PSA 40.46

MR 88.8408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.82248

PM7_Total_Energy_ev -3370.47747

PM7_Electronic_Energy_ev -27440.19785

PM7_Dipole_Debye 3.22468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev 0.151

PM7_COSMO_Area_square_ang 313.04

PM7_COSMO_Volue_cubic_ang 378.45

PM7_Electron_Affinity_ev -0.151

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.101283725969552

OPENEYE_Name (8~{R},9~{S},13~{S},14~{S},17~{R})-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-3,17-diol

SMILES C#CC1(CCC2C1(CCC3C2CCc4c3ccc(c4)O)C)O

Canonical_SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O

InChI 1/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3

InChI_3D 1S/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

AuxInfo 1/0/N:1,20,2,9,4,10,3,11,12,14,13,5,7,8,6,15,16,17,19,18,21,22/rA:46cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;s7;s9;;;s12;s11;s6s11;s10s15;s12s16;s2s13;s14s17s18;s19;s8;s18;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s20;s21;s22;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;3.1241,5.5129,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;6.176,4.8365,0;

Duplicates DB00977

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00977.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00977.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00977.sdf

Formula	C₂₀H₂₄O₂
MW	296.41
InChIKey	BFPYWIDHMRZLRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.6126
PSA	40.46
MR	88.8408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.82248
PM7_Total_Energy_ev	-3370.47747
PM7_Electronic_Energy_ev	-27440.19785
PM7_Dipole_Debye	3.22468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	0.151
PM7_COSMO_Area_square_ang	313.04
PM7_COSMO_Volue_cubic_ang	378.45
PM7_Electron_Affinity_ev	-0.151
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.101283725969552
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},17~{R})-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-3,17-diol
SMILES	C#CC1(CCC2C1(CCC3C2CCc4c3ccc(c4)O)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI	1/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3
InChI_3D	1S/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
AuxInfo	1/0/N:1,20,2,9,4,10,3,11,12,14,13,5,7,8,6,15,16,17,19,18,21,22/rA:46cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;s7;s9;;;s12;s11;s6s11;s10s15;s12s16;s2s13;s14s17s18;s19;s8;s18;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s20;s21;s22;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;3.1241,5.5129,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;6.176,4.8365,0;
Duplicates	DB00977
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00977.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00977.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00977.sdf