CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13169 (10917)

Formula C₁₈H₂₆O₂

MW 274.4

InChIKey NPAGDVCDWIYMMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

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 2.75

logP 3.4891

PSA 37.3

MR 80.8118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.18127

PM7_Total_Energy_ev -3153.5179

PM7_Electronic_Energy_ev -25399.99109

PM7_Dipole_Debye 4.67341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -0.014

PM7_COSMO_Area_square_ang 293.99

PM7_COSMO_Volue_cubic_ang 356.07

PM7_Electron_Affinity_ev 0.014

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 2.457770051150895

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

SMILES C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4O)C

Canonical_SMILES O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C

InChI 1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3

InChI_3D 1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1

AuxInfo 1/0/N:18,4,5,6,7,8,10,9,11,1,2,3,12,14,13,15,16,17,19,20/rA:46cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s2s7;s6;s9s12s13;s8s13;s10;s11s15s16;s17;d3;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s20;/rC:.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;-.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;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;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;

Duplicates DB13169

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13169.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13169.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13169.sdf

Formula	C₁₈H₂₆O₂
MW	274.4
InChIKey	NPAGDVCDWIYMMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
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	2.75
logP	3.4891
PSA	37.3
MR	80.8118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.18127
PM7_Total_Energy_ev	-3153.5179
PM7_Electronic_Energy_ev	-25399.99109
PM7_Dipole_Debye	4.67341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-0.014
PM7_COSMO_Area_square_ang	293.99
PM7_COSMO_Volue_cubic_ang	356.07
PM7_Electron_Affinity_ev	0.014
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	2.457770051150895
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4O)C
Canonical_SMILES	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI	1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3
InChI_3D	1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
AuxInfo	1/0/N:18,4,5,6,7,8,10,9,11,1,2,3,12,14,13,15,16,17,19,20/rA:46cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s2s7;s6;s9s12s13;s8s13;s10;s11s15s16;s17;d3;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s20;/rC:.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;-.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;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;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;
Duplicates	DB13169
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13169.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13169.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13169.sdf