CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06622 (5962)

Formula C₁₉H₃₀O₃

MW 306.44

InChIKey VFPMCLQMAUVEHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.9299

PSA 57.53

MR 86.9946

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.98019

PM7_Total_Energy_ev -3626.20119

PM7_Electronic_Energy_ev -31364.54853

PM7_Dipole_Debye 3.05153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev 0.938

PM7_COSMO_Area_square_ang 312.33

PM7_COSMO_Volue_cubic_ang 395.25

PM7_Electron_Affinity_ev -0.938

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 10.609

PM7_Global_Hardness_ev 5.3045

PM7_Global_Softness_ev 0.18851918182675087

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.326125

PM7_Electrophilicity_ev 1.797183735507588

OPENEYE_Name (3~{S},5~{R},7~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

SMILES C1(=O)CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O)C

InChI 1/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3

InChI_3D 1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1

AuxInfo 1/0/N:19,18,3,2,5,4,7,6,8,9,12,14,10,11,15,1,13,17,16,21,22,20/rA:52cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;;;s3;s4;s8s9;s10s11;s5s8;s9s13;s1s6s10;s7s11s12;s16;s17;d1;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s21;s22;/rC:5.2187,3.0279,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;;3.4748,.0023,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;5.2185,4.0279,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;-.4925,.0863,0;3.9673,.0885,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates DB06622

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06622.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06622.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06622.sdf

Formula	C₁₉H₃₀O₃
MW	306.44
InChIKey	VFPMCLQMAUVEHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.9299
PSA	57.53
MR	86.9946
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.98019
PM7_Total_Energy_ev	-3626.20119
PM7_Electronic_Energy_ev	-31364.54853
PM7_Dipole_Debye	3.05153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	0.938
PM7_COSMO_Area_square_ang	312.33
PM7_COSMO_Volue_cubic_ang	395.25
PM7_Electron_Affinity_ev	-0.938
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	10.609
PM7_Global_Hardness_ev	5.3045
PM7_Global_Softness_ev	0.18851918182675087
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.326125
PM7_Electrophilicity_ev	1.797183735507588
OPENEYE_Name	(3~{S},5~{R},7~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILES	C1(=O)CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O)C
InChI	1/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3
InChI_3D	1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1
AuxInfo	1/0/N:19,18,3,2,5,4,7,6,8,9,12,14,10,11,15,1,13,17,16,21,22,20/rA:52cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;;;s3;s4;s8s9;s10s11;s5s8;s9s13;s1s6s10;s7s11s12;s16;s17;d1;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s21;s22;/rC:5.2187,3.0279,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;;3.4748,.0023,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;5.2185,4.0279,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;-.4925,.0863,0;3.9673,.0885,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	DB06622
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06622.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06622.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06622.sdf