CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190829_s0 (2533090)

Formula C₁₅H₂₂O

MW 218.34

InChIKey KZOWJMJLMVRYOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 3.7507

PSA 9.23

MR 68.994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.48946

PM7_Total_Energy_ev -2435.22601

PM7_Electronic_Energy_ev -16623.40728

PM7_Dipole_Debye 2.20691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 282.42

PM7_COSMO_Volue_cubic_ang 298.45

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 9.547

PM7_Global_Hardness_ev 4.7735

PM7_Global_Softness_ev 0.20948989211270555

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -1.193375

PM7_Electrophilicity_ev 1.9389867235780873

OPENEYE_Name (2~{S})-2-pentoxytetralin

SMILES c1ccc2c(c1)CCC(C2)OCCCCC

Canonical_SMILES CCCCCO[C@H]1CCc2c(C1)cccc2

InChI 1/C15H22O/c1-2-3-6-11-16-15-10-9-13-7-4-5-8-14(13)12-15/h4-5,7-8,15H,2-3,6,9-12H2,1H3

InChI_3D 1S/C15H22O/c1-2-3-6-11-16-15-10-9-13-7-4-5-8-14(13)12-15/h4-5,7-8,15H,2-3,6,9-12H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:11,12,13,1,2,14,3,4,7,9,15,8,5,6,10,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;;s11;s12;s13;s14;s10s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;7.9163,1.5189,0;6.9767,1.861,0;6.037,2.2031,0;5.0973,2.5451,0;4.1577,2.8872,0;3.8156,1.9476,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;7.7453,1.0491,0;8.0874,1.9887,0;8.3862,1.3478,0;6.8056,1.3911,0;7.1477,2.3308,0;5.866,1.7332,0;6.2081,2.6729,0;4.9263,2.0753,0;5.2684,3.015,0;4.3287,3.3571,0;3.6878,3.0583,0;

Duplicates CHEMBL5190829_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190829_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190829_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190829_s0.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	KZOWJMJLMVRYOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	3.7507
PSA	9.23
MR	68.994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.48946
PM7_Total_Energy_ev	-2435.22601
PM7_Electronic_Energy_ev	-16623.40728
PM7_Dipole_Debye	2.20691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	282.42
PM7_COSMO_Volue_cubic_ang	298.45
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	9.547
PM7_Global_Hardness_ev	4.7735
PM7_Global_Softness_ev	0.20948989211270555
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-1.193375
PM7_Electrophilicity_ev	1.9389867235780873
OPENEYE_Name	(2~{S})-2-pentoxytetralin
SMILES	c1ccc2c(c1)CCC(C2)OCCCCC
Canonical_SMILES	CCCCCO[C@H]1CCc2c(C1)cccc2
InChI	1/C15H22O/c1-2-3-6-11-16-15-10-9-13-7-4-5-8-14(13)12-15/h4-5,7-8,15H,2-3,6,9-12H2,1H3
InChI_3D	1S/C15H22O/c1-2-3-6-11-16-15-10-9-13-7-4-5-8-14(13)12-15/h4-5,7-8,15H,2-3,6,9-12H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:11,12,13,1,2,14,3,4,7,9,15,8,5,6,10,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8s9;;s11;s12;s13;s14;s10s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;7.9163,1.5189,0;6.9767,1.861,0;6.037,2.2031,0;5.0973,2.5451,0;4.1577,2.8872,0;3.8156,1.9476,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;7.7453,1.0491,0;8.0874,1.9887,0;8.3862,1.3478,0;6.8056,1.3911,0;7.1477,2.3308,0;5.866,1.7332,0;6.2081,2.6729,0;4.9263,2.0753,0;5.2684,3.015,0;4.3287,3.3571,0;3.6878,3.0583,0;
Duplicates	CHEMBL5190829_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190829_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190829_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190829_s0.sdf