CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06083 (5644)

Formula C₁₇H₁₈O₂

MW 254.33

InChIKey ZISJNXNHJRQYJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.3916

PSA 40.46

MR 80.438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.21176

PM7_Total_Energy_ev -2921.383

PM7_Electronic_Energy_ev -19514.45553

PM7_Dipole_Debye 2.32512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 301.15

PM7_COSMO_Volue_cubic_ang 322.03

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.708161378816794

OPENEYE_Name 2-isopropyl-5-[(~{E})-styryl]benzene-1,3-diol

SMILES c1ccc(cc1)C=Cc2cc(c(c(c2)O)C(C)C)O

Canonical_SMILES CC(c1c(O)cc(cc1O)/C=C/c1ccccc1)C

InChI 1/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3

InChI_3D 1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+

AuxInfo 1/0/N:15,16,1,2,3,4,5,13,14,6,7,17,8,9,11,12,10,18,19/E:(1,2)(4,5)(6,7)(10,11)(15,16)(18,19)/rA:37nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s8;s9w13;;;s10s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7314,5.0117,0;.0038,5.0143,0;0,2.0104,0;-.866,4.5104,0;-.8659,6.5156,0;-1.7357,6.0117,0;.0082,6.0194,0;0,3.0104,0;-.866,3.5104,0;.1264,8.2699,0;-1.8736,8.2611,0;-.8736,8.2655,0;-2.6032,6.5092,0;.8735,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,4.761,0;.4364,4.7636,0;.433,3.2604,0;-1.299,3.2604,0;.1286,7.7699,0;.1242,8.7699,0;.6264,8.2721,0;-1.8758,8.7611,0;-1.8714,7.7611,0;-2.3736,8.2589,0;-.8758,8.7655,0;-3.0355,6.2579,0;1.3069,6.2713,0;

Duplicates DB06083

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06083.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06083.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06083.sdf

Formula	C₁₇H₁₈O₂
MW	254.33
InChIKey	ZISJNXNHJRQYJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.3916
PSA	40.46
MR	80.438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.21176
PM7_Total_Energy_ev	-2921.383
PM7_Electronic_Energy_ev	-19514.45553
PM7_Dipole_Debye	2.32512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	301.15
PM7_COSMO_Volue_cubic_ang	322.03
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.708161378816794
OPENEYE_Name	2-isopropyl-5-[(~{E})-styryl]benzene-1,3-diol
SMILES	c1ccc(cc1)C=Cc2cc(c(c(c2)O)C(C)C)O
Canonical_SMILES	CC(c1c(O)cc(cc1O)/C=C/c1ccccc1)C
InChI	1/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3
InChI_3D	1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+
AuxInfo	1/0/N:15,16,1,2,3,4,5,13,14,6,7,17,8,9,11,12,10,18,19/E:(1,2)(4,5)(6,7)(10,11)(15,16)(18,19)/rA:37nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s8;s9w13;;;s10s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7314,5.0117,0;.0038,5.0143,0;0,2.0104,0;-.866,4.5104,0;-.8659,6.5156,0;-1.7357,6.0117,0;.0082,6.0194,0;0,3.0104,0;-.866,3.5104,0;.1264,8.2699,0;-1.8736,8.2611,0;-.8736,8.2655,0;-2.6032,6.5092,0;.8735,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,4.761,0;.4364,4.7636,0;.433,3.2604,0;-1.299,3.2604,0;.1286,7.7699,0;.1242,8.7699,0;.6264,8.2721,0;-1.8758,8.7611,0;-1.8714,7.7611,0;-2.3736,8.2589,0;-.8758,8.7655,0;-3.0355,6.2579,0;1.3069,6.2713,0;
Duplicates	DB06083
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06083.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06083.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06083.sdf