CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01543 (1757)

Formula C₁₉H₂₈O₂

MW 288.43

InChIKey FBYZQDCRLYHHHP-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 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 3.25

logP 3.8792

PSA 37.3

MR 85.6188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.09594

PM7_Total_Energy_ev -3303.30914

PM7_Electronic_Energy_ev -27624.93494

PM7_Dipole_Debye 4.64549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev -0.013

PM7_COSMO_Area_square_ang 307.23

PM7_COSMO_Volue_cubic_ang 376.05

PM7_Electron_Affinity_ev 0.013

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 2.4567672890025576

OPENEYE_Name (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-ethyl-17-hydroxy-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)CC

Canonical_SMILES CC[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1O)CCC1=CC(=O)CC[C@H]31

InChI 1/C19H28O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-18,21H,2-10H2,1H3

InChI_3D 1S/C19H28O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-18,21H,2-10H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,4,5,6,7,8,10,9,11,1,2,3,12,14,13,15,16,17,20,21/rA:49cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s2s7;s6;s9s12s13;s8s13;s10;s11s15s16;;s17s18;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;s19;s19;s21;/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;4.3406,5.2684,0;4.3437,4.2684,0;-.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;4.8406,5.2699,0;3.8406,5.2669,0;4.3391,5.7684,0;4.8437,4.2699,0;3.8437,4.2669,0;6.176,4.8365,0;

Duplicates DB01543

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01543.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01543.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01543.sdf

Formula	C₁₉H₂₈O₂
MW	288.43
InChIKey	FBYZQDCRLYHHHP-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	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	3.25
logP	3.8792
PSA	37.3
MR	85.6188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.09594
PM7_Total_Energy_ev	-3303.30914
PM7_Electronic_Energy_ev	-27624.93494
PM7_Dipole_Debye	4.64549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	-0.013
PM7_COSMO_Area_square_ang	307.23
PM7_COSMO_Volue_cubic_ang	376.05
PM7_Electron_Affinity_ev	0.013
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	2.4567672890025576
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-ethyl-17-hydroxy-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)CC
Canonical_SMILES	CC[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1O)CCC1=CC(=O)CC[C@H]31
InChI	1/C19H28O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-18,21H,2-10H2,1H3
InChI_3D	1S/C19H28O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-18,21H,2-10H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,4,5,6,7,8,10,9,11,1,2,3,12,14,13,15,16,17,20,21/rA:49cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s2s7;s6;s9s12s13;s8s13;s10;s11s15s16;;s17s18;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;s19;s19;s21;/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;4.3406,5.2684,0;4.3437,4.2684,0;-.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;4.8406,5.2699,0;3.8406,5.2669,0;4.3391,5.7684,0;4.8437,4.2699,0;3.8437,4.2669,0;6.176,4.8365,0;
Duplicates	DB01543
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01543.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01543.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01543.sdf