CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11755 (9459)

Formula C₁₉H₂₆O₂

MW 286.41

InChIKey ZROLHBHDLIHEMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.9556

PSA 29.46

MR 88.295

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.3061

PM7_Total_Energy_ev -3276.25128

PM7_Electronic_Energy_ev -26306.15871

PM7_Dipole_Debye 0.76587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev 0.406

PM7_COSMO_Area_square_ang 326.84

PM7_COSMO_Volue_cubic_ang 374.12

PM7_Electron_Affinity_ev -0.406

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -4.1805

PM7_Electronigativity_ev 4.1805

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 1.9052196936661943

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-6,6,9-trimethyl-3-propyl-6~{a},7,8,10~{a}-tetrahydrobenzo[c]chromen-1-ol

SMILES c1c(cc(c2c1OC(C3C2C=C(CC3)C)(C)C)O)CCC

Canonical_SMILES CCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)CC1)(C)C

InChI 1/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3

InChI_3D 1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1

AuxInfo 1/0/N:17,14,15,16,19,18,9,10,7,2,1,8,4,11,12,6,5,3,13,21,20/E:(3,4)/rA:47cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s8;s9;s3s7;s10s11;s12;s8;s13;s13;;s4;s17s18;s5s13;s6;s1;s2;s7;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;4.5383,.8534,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;5.0292,-1.771,0;2.7303,3.4569,0;4.6764,2.3224,0;-2.9999,.0209,0;-1,.007,0;-2,.0139,0;2.0203,1.7335,0;2.0022,-1.7495,0;.2628,1.3007,0;.2453,-1.3051,0;3.2694,-1.3293,0;5.4257,.2923,0;5.4233,-.3502,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7673,-.4553,0;3.7787,.4182,0;4.5952,-2.0192,0;5.4633,-1.5228,0;5.2774,-2.205,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-3.0034,-.4791,0;-3.4999,.0243,0;-2.9964,.5209,0;-1.0035,-.493,0;-.9965,.5069,0;-1.9965,.5139,0;-2.0034,-.4861,0;1.7504,-2.1815,0;

Duplicates DB11755

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11755.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11755.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11755.sdf

Formula	C₁₉H₂₆O₂
MW	286.41
InChIKey	ZROLHBHDLIHEMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.9556
PSA	29.46
MR	88.295
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.3061
PM7_Total_Energy_ev	-3276.25128
PM7_Electronic_Energy_ev	-26306.15871
PM7_Dipole_Debye	0.76587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	0.406
PM7_COSMO_Area_square_ang	326.84
PM7_COSMO_Volue_cubic_ang	374.12
PM7_Electron_Affinity_ev	-0.406
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-4.1805
PM7_Electronigativity_ev	4.1805
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	1.9052196936661943
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-6,6,9-trimethyl-3-propyl-6~{a},7,8,10~{a}-tetrahydrobenzo[c]chromen-1-ol
SMILES	c1c(cc(c2c1OC(C3C2C=C(CC3)C)(C)C)O)CCC
Canonical_SMILES	CCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)CC1)(C)C
InChI	1/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3
InChI_3D	1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1
AuxInfo	1/0/N:17,14,15,16,19,18,9,10,7,2,1,8,4,11,12,6,5,3,13,21,20/E:(3,4)/rA:47cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s8;s9;s3s7;s10s11;s12;s8;s13;s13;;s4;s17s18;s5s13;s6;s1;s2;s7;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;4.5383,.8534,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;5.0292,-1.771,0;2.7303,3.4569,0;4.6764,2.3224,0;-2.9999,.0209,0;-1,.007,0;-2,.0139,0;2.0203,1.7335,0;2.0022,-1.7495,0;.2628,1.3007,0;.2453,-1.3051,0;3.2694,-1.3293,0;5.4257,.2923,0;5.4233,-.3502,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7673,-.4553,0;3.7787,.4182,0;4.5952,-2.0192,0;5.4633,-1.5228,0;5.2774,-2.205,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-3.0034,-.4791,0;-3.4999,.0243,0;-2.9964,.5209,0;-1.0035,-.493,0;-.9965,.5069,0;-1.9965,.5139,0;-2.0034,-.4861,0;1.7504,-2.1815,0;
Duplicates	DB11755
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11755.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11755.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11755.sdf