CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01357 (1547)

Formula C₂₁H₂₆O₂

MW 310.44

InChIKey IMSSROKUHAOUJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 3.9156

PSA 29.46

MR 93.3098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.22305

PM7_Total_Energy_ev -3519.96984

PM7_Electronic_Energy_ev -29333.53398

PM7_Dipole_Debye 1.03258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev 0.312

PM7_COSMO_Area_square_ang 332.88

PM7_COSMO_Volue_cubic_ang 400.2

PM7_Electron_Affinity_ev -0.312

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 1.93911307331771

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

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

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

InChI 1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3

InChI_3D 1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:1,20,21,2,9,4,10,3,11,12,14,13,5,7,8,6,15,16,17,19,18,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;s7;s9;;;s12;s11;s6s11;s10s15;s12s16;s2s13;s14s17s18;s19;;s18;s8s21;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s20;s21;s21;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;-.8638,-1.5013,0;6.3461,4.3663,0;-.8653,-.5013,0;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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;6.176,4.8365,0;

Duplicates DB01357

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01357.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01357.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01357.sdf

Formula	C₂₁H₂₆O₂
MW	310.44
InChIKey	IMSSROKUHAOUJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	3.9156
PSA	29.46
MR	93.3098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.22305
PM7_Total_Energy_ev	-3519.96984
PM7_Electronic_Energy_ev	-29333.53398
PM7_Dipole_Debye	1.03258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	0.312
PM7_COSMO_Area_square_ang	332.88
PM7_COSMO_Volue_cubic_ang	400.2
PM7_Electron_Affinity_ev	-0.312
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	1.93911307331771
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},17~{R})-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-ol
SMILES	C#CC1(CCC2C1(CCC3C2CCc4c3ccc(c4)OC)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC
InChI	1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3
InChI_3D	1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:1,20,21,2,9,4,10,3,11,12,14,13,5,7,8,6,15,16,17,19,18,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;s7;s9;;;s12;s11;s6s11;s10s15;s12s16;s2s13;s14s17s18;s19;;s18;s8s21;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s20;s21;s21;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;-.8638,-1.5013,0;6.3461,4.3663,0;-.8653,-.5013,0;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;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;6.176,4.8365,0;
Duplicates	DB01357
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01357.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01357.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01357.sdf