CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00621 (683)

Formula C₁₉H₃₀O₃

MW 306.44

InChIKey QSLJIVKCVHQPLV-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 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.5431

PSA 46.53

MR 86.9558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.86775

PM7_Total_Energy_ev -3626.19532

PM7_Electronic_Energy_ev -31375.63377

PM7_Dipole_Debye 5.97479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.215

PM7_LUMO_Energy_ev 1.052

PM7_COSMO_Area_square_ang 310.45

PM7_COSMO_Volue_cubic_ang 394.26

PM7_Electron_Affinity_ev -1.052

PM7_Ionization_Energy_ev 10.215

PM7_Energy_Gap_ev 11.267

PM7_Global_Hardness_ev 5.6335

PM7_Global_Softness_ev 0.17750954113783615

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -1.408375

PM7_Electrophilicity_ev 1.8629752596077038

OPENEYE_Name (1~{S},3~{a}~{S},3~{b}~{R},5~{a}~{S},9~{a}~{S},9~{b}~{S},11~{a}~{S})-1-hydroxy-1,9~{a},11~{a}-trimethyl-2,3,3~{a},3~{b},4,5,5~{a},6,9,9~{b},10,11-dodecahydroindeno[4,5-h]isochromen-7-one

SMILES C1(=O)CC2CCC3C(C2(CO1)C)CCC4(C3CCC4(C)O)C

Canonical_SMILES O=C1OC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C

InChI 1/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3

InChI_3D 1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1

AuxInfo 1/0/N:18,17,19,3,4,5,6,7,8,2,9,10,11,12,13,1,15,14,16,20,22,21/rA:52cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s6;;s2s3;s4;s5s11;s6s11;s7s13;s9s10s12;s8s14;s14;s15;s16;d1;s1s9;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;.8679,1.5135,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;5.2187,3.0279,0;5.2163,2.0206,0;.8686,.5076,0;4.0908,4.366,0;-.8653,-.5013,0;0,1.0056,0;6.3461,4.3663,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;2.1698,.2505,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;6.176,4.8365,0;

Duplicates DB00621

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00621.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00621.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00621.sdf

Formula	C₁₉H₃₀O₃
MW	306.44
InChIKey	QSLJIVKCVHQPLV-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	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.5431
PSA	46.53
MR	86.9558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.86775
PM7_Total_Energy_ev	-3626.19532
PM7_Electronic_Energy_ev	-31375.63377
PM7_Dipole_Debye	5.97479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.215
PM7_LUMO_Energy_ev	1.052
PM7_COSMO_Area_square_ang	310.45
PM7_COSMO_Volue_cubic_ang	394.26
PM7_Electron_Affinity_ev	-1.052
PM7_Ionization_Energy_ev	10.215
PM7_Energy_Gap_ev	11.267
PM7_Global_Hardness_ev	5.6335
PM7_Global_Softness_ev	0.17750954113783615
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-1.408375
PM7_Electrophilicity_ev	1.8629752596077038
OPENEYE_Name	(1~{S},3~{a}~{S},3~{b}~{R},5~{a}~{S},9~{a}~{S},9~{b}~{S},11~{a}~{S})-1-hydroxy-1,9~{a},11~{a}-trimethyl-2,3,3~{a},3~{b},4,5,5~{a},6,9,9~{b},10,11-dodecahydroindeno[4,5-h]isochromen-7-one
SMILES	C1(=O)CC2CCC3C(C2(CO1)C)CCC4(C3CCC4(C)O)C
Canonical_SMILES	O=C1OC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
InChI	1/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3
InChI_3D	1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1
AuxInfo	1/0/N:18,17,19,3,4,5,6,7,8,2,9,10,11,12,13,1,15,14,16,20,22,21/rA:52cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s6;;s2s3;s4;s5s11;s6s11;s7s13;s9s10s12;s8s14;s14;s15;s16;d1;s1s9;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;.8679,1.5135,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;5.2187,3.0279,0;5.2163,2.0206,0;.8686,.5076,0;4.0908,4.366,0;-.8653,-.5013,0;0,1.0056,0;6.3461,4.3663,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;2.1698,.2505,0;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;6.176,4.8365,0;
Duplicates	DB00621
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00621.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00621.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00621.sdf