CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04575 (4879)

Formula C₂₅H₃₂O₂

MW 364.53

InChIKey PWZUUYSISTUNDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

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 1

XLogP3 0

XLogP 5.81

logP 5.2284

PSA 29.46

MR 110.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.63619

PM7_Total_Energy_ev -4092.71091

PM7_Electronic_Energy_ev -36853.8888

PM7_Dipole_Debye 1.06535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev 0.379

PM7_COSMO_Area_square_ang 391.14

PM7_COSMO_Volue_cubic_ang 472.86

PM7_Electron_Affinity_ev -0.379

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -4.0895

PM7_Electronigativity_ev 4.0895

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 1.8713226194472419

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

SMILES C#CC1(CCC2C1(CCC3C2CCc4c3ccc(c4)OC5CCCC5)C)O

Canonical_SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC1CCCC1

InChI 1/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3

InChI_3D 1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1

AuxInfo 1/0/N:1,25,2,11,12,15,16,9,4,10,3,13,14,18,17,5,7,22,8,6,19,20,21,24,23,26,27/E:(4,5)(6,7)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;s7;s9;;s11;;;s11;s12;s14;s13;s6s13;s10s19;s14s20;s15s16;s2s17;s18s21s23;s24;s23;s8s22;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;/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;-2.2626,-3.0618,0;-1.5184,-3.7322,0;2.5967,2.5196,0;6.0915,1.5061,0;-1.8572,-2.1462,0;-.6494,-3.2285,0;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;-.8627,-2.2513,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;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;-2.5563,-3.4665,0;-2.696,-2.8124,0;-1.2241,-4.1364,0;-1.8898,-4.0669,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;-2.3329,-1.9922,0;-1.7534,-1.6571,0;-.1745,-3.072,0;-.4446,-3.6847,0;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;-.3657,-2.1973,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;

Duplicates DB04575

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04575.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04575.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04575.sdf

Formula	C₂₅H₃₂O₂
MW	364.53
InChIKey	PWZUUYSISTUNDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
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	1
XLogP3	0
XLogP	5.81
logP	5.2284
PSA	29.46
MR	110.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.63619
PM7_Total_Energy_ev	-4092.71091
PM7_Electronic_Energy_ev	-36853.8888
PM7_Dipole_Debye	1.06535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	0.379
PM7_COSMO_Area_square_ang	391.14
PM7_COSMO_Volue_cubic_ang	472.86
PM7_Electron_Affinity_ev	-0.379
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-4.0895
PM7_Electronigativity_ev	4.0895
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	1.8713226194472419
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},17~{R})-3-(cyclopentoxy)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-ol
SMILES	C#CC1(CCC2C1(CCC3C2CCc4c3ccc(c4)OC5CCCC5)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC1CCCC1
InChI	1/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3
InChI_3D	1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
AuxInfo	1/0/N:1,25,2,11,12,15,16,9,4,10,3,13,14,18,17,5,7,22,8,6,19,20,21,24,23,26,27/E:(4,5)(6,7)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;s7;s9;;s11;;;s11;s12;s14;s13;s6s13;s10s19;s14s20;s15s16;s2s17;s18s21s23;s24;s23;s8s22;s1;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s25;s25;s26;/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;-2.2626,-3.0618,0;-1.5184,-3.7322,0;2.5967,2.5196,0;6.0915,1.5061,0;-1.8572,-2.1462,0;-.6494,-3.2285,0;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;-.8627,-2.2513,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;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;-2.5563,-3.4665,0;-2.696,-2.8124,0;-1.2241,-4.1364,0;-1.8898,-4.0669,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;-2.3329,-1.9922,0;-1.7534,-1.6571,0;-.1745,-3.072,0;-.4446,-3.6847,0;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;-.3657,-2.1973,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;
Duplicates	DB04575
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04575.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04575.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04575.sdf