CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34440 (10954)

Formula C₁₅H₂₄O

MW 220.35

InChIKey IGFHQQFPSIBGKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 4.6853

PSA 20.23

MR 71.887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.13664

PM7_Total_Energy_ev -2462.77256

PM7_Electronic_Energy_ev -15787.50318

PM7_Dipole_Debye 1.63479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 306.96

PM7_COSMO_Volue_cubic_ang 319.24

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -4.475

PM7_Electronigativity_ev 4.475

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.2064373071837813

OPENEYE_Name 4-nonylphenol

SMILES c1cc(ccc1CCCCCCCCC)O

Canonical_SMILES CCCCCCCCCc1ccc(cc1)O

InChI 1/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

InChI_3D 1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,14,12,10,8,1,2,3,4,5,6,16/E:(10,11)(12,13)/rA:40nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s10;s11;s12;s13s14;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-9,0;0,-1,0;0,-8,0;0,-2,0;0,-7,0;0,-3,0;0,-6,0;0,-4,0;0,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-9,0;-.5,-9,0;0,-9.5,0;-.5,-1,0;.5,-1,0;.5,-8,0;-.5,-8,0;-.5,-2,0;.5,-2,0;.5,-7,0;-.5,-7,0;-.5,-3,0;.5,-3,0;.5,-6,0;-.5,-6,0;-.5,-4,0;.5,-4,0;.5,-5,0;-.5,-5,0;-.433,3.2604,0;

Duplicates ChEBI34440

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34440.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	IGFHQQFPSIBGKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	4.6853
PSA	20.23
MR	71.887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.13664
PM7_Total_Energy_ev	-2462.77256
PM7_Electronic_Energy_ev	-15787.50318
PM7_Dipole_Debye	1.63479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	306.96
PM7_COSMO_Volue_cubic_ang	319.24
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-4.475
PM7_Electronigativity_ev	4.475
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.2064373071837813
OPENEYE_Name	4-nonylphenol
SMILES	c1cc(ccc1CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCc1ccc(cc1)O
InChI	1/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3
InChI_3D	1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,14,12,10,8,1,2,3,4,5,6,16/E:(10,11)(12,13)/rA:40nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s10;s11;s12;s13s14;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-9,0;0,-1,0;0,-8,0;0,-2,0;0,-7,0;0,-3,0;0,-6,0;0,-4,0;0,-5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-9,0;-.5,-9,0;0,-9.5,0;-.5,-1,0;.5,-1,0;.5,-8,0;-.5,-8,0;-.5,-2,0;.5,-2,0;.5,-7,0;-.5,-7,0;-.5,-3,0;.5,-3,0;.5,-6,0;-.5,-6,0;-.5,-4,0;.5,-4,0;.5,-5,0;-.5,-5,0;-.433,3.2604,0;
Duplicates	ChEBI34440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34440.sdf