CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14736 (12001)

Formula C₁₉H₂₂O₂

MW 282.38

InChIKey SVTKBAIRFMXQQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

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 4.76

logP 4.9476

PSA 29.46

MR 87.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.62274

PM7_Total_Energy_ev -3222.14492

PM7_Electronic_Energy_ev -24668.40489

PM7_Dipole_Debye 1.50759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 321.68

PM7_COSMO_Volue_cubic_ang 360.79

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.2963510817307693

OPENEYE_Name 6,6,9-trimethyl-3-propyl-benzo[c]chromen-1-ol

SMILES c1cc(cc-2c1C(Oc3c2c(cc(c3)CCC)O)(C)C)C

Canonical_SMILES CCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C

InChI 1/C19H22O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h7-11,20H,5-6H2,1-4H3

InChI_3D 1S/C19H22O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h7-11,20H,5-6H2,1-4H3

AuxInfo 1/0/N:17,14,15,16,19,18,2,1,3,5,4,9,10,6,8,12,11,7,13,21,20/E:(3,4)/rA:43nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s9;s13;s13;;s10;s17s18;s11s13;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-.0122,-1.7435,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.7774,2.0396,0;-6.7914,.0397,0;-6.7844,1.0396,0;-3.0211,1.761,0;-3.0392,-1.722,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;.4219,-1.4953,0;-.4462,-1.9917,0;.236,-2.1775,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-7.2774,2.0431,0;-6.2775,2.0361,0;-6.774,2.5396,0;-7.2913,.0431,0;-6.7948,-.4603,0;-6.2844,1.0362,0;-7.2844,1.0431,0;-3.291,-2.154,0;

Duplicates DB14736

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14736.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14736.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14736.sdf

Formula	C₁₉H₂₂O₂
MW	282.38
InChIKey	SVTKBAIRFMXQQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
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	4.76
logP	4.9476
PSA	29.46
MR	87.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.62274
PM7_Total_Energy_ev	-3222.14492
PM7_Electronic_Energy_ev	-24668.40489
PM7_Dipole_Debye	1.50759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	321.68
PM7_COSMO_Volue_cubic_ang	360.79
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.2963510817307693
OPENEYE_Name	6,6,9-trimethyl-3-propyl-benzo[c]chromen-1-ol
SMILES	c1cc(cc-2c1C(Oc3c2c(cc(c3)CCC)O)(C)C)C
Canonical_SMILES	CCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C
InChI	1/C19H22O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h7-11,20H,5-6H2,1-4H3
InChI_3D	1S/C19H22O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h7-11,20H,5-6H2,1-4H3
AuxInfo	1/0/N:17,14,15,16,19,18,2,1,3,5,4,9,10,6,8,12,11,7,13,21,20/E:(3,4)/rA:43nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s9;s13;s13;;s10;s17s18;s11s13;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-.0122,-1.7435,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.7774,2.0396,0;-6.7914,.0397,0;-6.7844,1.0396,0;-3.0211,1.761,0;-3.0392,-1.722,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;.4219,-1.4953,0;-.4462,-1.9917,0;.236,-2.1775,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-7.2774,2.0431,0;-6.2775,2.0361,0;-6.774,2.5396,0;-7.2913,.0431,0;-6.7948,-.4603,0;-6.2844,1.0362,0;-7.2844,1.0431,0;-3.291,-2.154,0;
Duplicates	DB14736
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14736.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14736.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14736.sdf