CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12474 (10238)

Formula C₂₀H₂₈O

MW 284.44

InChIKey YNVGQYHLRCDXFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.3135

PSA 20.23

MR 88.4258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.80797

PM7_Total_Energy_ev -3129.41284

PM7_Electronic_Energy_ev -26901.62037

PM7_Dipole_Debye 1.22666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev 1.324

PM7_COSMO_Area_square_ang 312.24

PM7_COSMO_Volue_cubic_ang 382.91

PM7_Electron_Affinity_ev -1.324

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 10.454

PM7_Global_Hardness_ev 5.227

PM7_Global_Softness_ev 0.1913143294432753

PM7_Chemical_Potential_ev -3.903

PM7_Electronigativity_ev 3.903

PM7_Back_Donation_Energy_ev -1.30675

PM7_Electrophilicity_ev 1.4571847139850775

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-ol

SMILES C#CC1(CCC2C1(CCC3C2CCC4=CCCCC43)C)O

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

InChI 1/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3

InChI_3D 1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1

AuxInfo 1/0/N:1,20,2,5,7,3,9,6,8,11,10,13,12,4,14,16,15,17,19,18,21/rA:49cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;s5;s6;s7;;;s10;s11;s4s9;s8;s11s14s15;s10s15;s2s12;s13s17s18;s19;s18;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;6.3461,4.3663,0;3.1241,5.5129,0;.8677,-.9977,0;-.1701,-.4702,0;-.4925,.0863,0;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;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;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;6.176,4.8365,0;

Duplicates DB12474

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12474.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12474.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12474.sdf

Formula	C₂₀H₂₈O
MW	284.44
InChIKey	YNVGQYHLRCDXFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.3135
PSA	20.23
MR	88.4258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.80797
PM7_Total_Energy_ev	-3129.41284
PM7_Electronic_Energy_ev	-26901.62037
PM7_Dipole_Debye	1.22666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	1.324
PM7_COSMO_Area_square_ang	312.24
PM7_COSMO_Volue_cubic_ang	382.91
PM7_Electron_Affinity_ev	-1.324
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	10.454
PM7_Global_Hardness_ev	5.227
PM7_Global_Softness_ev	0.1913143294432753
PM7_Chemical_Potential_ev	-3.903
PM7_Electronigativity_ev	3.903
PM7_Back_Donation_Energy_ev	-1.30675
PM7_Electrophilicity_ev	1.4571847139850775
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-ol
SMILES	C#CC1(CCC2C1(CCC3C2CCC4=CCCCC43)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12
InChI	1/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3
InChI_3D	1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
AuxInfo	1/0/N:1,20,2,5,7,3,9,6,8,11,10,13,12,4,14,16,15,17,19,18,21/rA:49cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;s5;s6;s7;;;s10;s11;s4s9;s8;s11s14s15;s10s15;s2s12;s13s17s18;s19;s18;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;6.3461,4.3663,0;3.1241,5.5129,0;.8677,-.9977,0;-.1701,-.4702,0;-.4925,.0863,0;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;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;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;6.176,4.8365,0;
Duplicates	DB12474
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12474.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12474.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12474.sdf