CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186844 (101331)

Formula C₂₅H₄₄O

MW 360.62

InChIKey CVAJGZCZYKYYFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 19

Unbranched_Chain 19

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 10.13

logP 8.5863

PSA 20.23

MR 119.957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.79472

PM7_Total_Energy_ev -3962.40851

PM7_Electronic_Energy_ev -30834.63792

PM7_Dipole_Debye 2.03629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev 0.109

PM7_COSMO_Area_square_ang 507.26

PM7_COSMO_Volue_cubic_ang 536.32

PM7_Electron_Affinity_ev -0.109

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 9.265

PM7_Global_Hardness_ev 4.6325

PM7_Global_Softness_ev 0.21586616297895306

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.158125

PM7_Electrophilicity_ev 2.2085323529411767

OPENEYE_Name 3-nonadecylphenol

SMILES c1cc(cc(c1)O)CCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCc1cccc(c1)O

InChI 1/C25H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(26)23-24/h19,21-23,26H,2-18,20H2,1H3

InChI_3D 1S/C25H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(26)23-24/h19,21-23,26H,2-18,20H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,10,1,8,2,3,4,5,6,26/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;12.2116,10.1054,0;1.7328,-.0038,0;11.7103,9.2401,0;2.5981,-.505,0;11.2091,8.3748,0;3.4634,-1.0063,0;10.7078,7.5095,0;4.3287,-1.5075,0;10.2066,6.6442,0;5.194,-2.0088,0;9.7053,5.7789,0;5.6953,-1.1435,0;9.204,4.9136,0;6.1965,-.2782,0;8.7028,4.0483,0;6.6978,.5871,0;8.2015,3.183,0;7.199,1.4524,0;7.7003,2.3177,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.6442,9.8548,0;11.7789,10.356,0;12.4622,10.5381,0;1.9834,.4289,0;1.4822,-.4364,0;11.2777,9.4907,0;12.143,8.9895,0;2.8487,-.0724,0;2.3475,-.9377,0;10.7764,8.6254,0;11.6417,8.1242,0;3.714,-.5736,0;3.2128,-1.4389,0;10.2752,7.7601,0;11.1405,7.2589,0;4.5793,-1.0749,0;4.0781,-1.9402,0;9.7739,6.8948,0;10.6392,6.3936,0;5.6266,-2.2594,0;4.9434,-2.4414,0;9.2726,6.0295,0;10.1379,5.5283,0;6.1279,-1.3941,0;5.2626,-.8929,0;8.7714,5.1642,0;9.6367,4.663,0;6.6292,-.5288,0;5.7639,-.0276,0;8.2701,4.2989,0;9.1354,3.7977,0;7.1304,.3365,0;6.2651,.8377,0;7.7689,3.4336,0;8.6342,2.9324,0;7.6317,1.2018,0;6.7664,1.703,0;7.2676,2.5683,0;8.1329,2.0671,0;-.433,3.2604,0;

Duplicates ChEBI186844

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186844.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186844.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186844.sdf

Formula	C₂₅H₄₄O
MW	360.62
InChIKey	CVAJGZCZYKYYFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	19
Unbranched_Chain	19
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	10.13
logP	8.5863
PSA	20.23
MR	119.957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.79472
PM7_Total_Energy_ev	-3962.40851
PM7_Electronic_Energy_ev	-30834.63792
PM7_Dipole_Debye	2.03629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	0.109
PM7_COSMO_Area_square_ang	507.26
PM7_COSMO_Volue_cubic_ang	536.32
PM7_Electron_Affinity_ev	-0.109
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	9.265
PM7_Global_Hardness_ev	4.6325
PM7_Global_Softness_ev	0.21586616297895306
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.158125
PM7_Electrophilicity_ev	2.2085323529411767
OPENEYE_Name	3-nonadecylphenol
SMILES	c1cc(cc(c1)O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCc1cccc(c1)O
InChI	1/C25H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(26)23-24/h19,21-23,26H,2-18,20H2,1H3
InChI_3D	1S/C25H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(26)23-24/h19,21-23,26H,2-18,20H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,10,1,8,2,3,4,5,6,26/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;12.2116,10.1054,0;1.7328,-.0038,0;11.7103,9.2401,0;2.5981,-.505,0;11.2091,8.3748,0;3.4634,-1.0063,0;10.7078,7.5095,0;4.3287,-1.5075,0;10.2066,6.6442,0;5.194,-2.0088,0;9.7053,5.7789,0;5.6953,-1.1435,0;9.204,4.9136,0;6.1965,-.2782,0;8.7028,4.0483,0;6.6978,.5871,0;8.2015,3.183,0;7.199,1.4524,0;7.7003,2.3177,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.6442,9.8548,0;11.7789,10.356,0;12.4622,10.5381,0;1.9834,.4289,0;1.4822,-.4364,0;11.2777,9.4907,0;12.143,8.9895,0;2.8487,-.0724,0;2.3475,-.9377,0;10.7764,8.6254,0;11.6417,8.1242,0;3.714,-.5736,0;3.2128,-1.4389,0;10.2752,7.7601,0;11.1405,7.2589,0;4.5793,-1.0749,0;4.0781,-1.9402,0;9.7739,6.8948,0;10.6392,6.3936,0;5.6266,-2.2594,0;4.9434,-2.4414,0;9.2726,6.0295,0;10.1379,5.5283,0;6.1279,-1.3941,0;5.2626,-.8929,0;8.7714,5.1642,0;9.6367,4.663,0;6.6292,-.5288,0;5.7639,-.0276,0;8.2701,4.2989,0;9.1354,3.7977,0;7.1304,.3365,0;6.2651,.8377,0;7.7689,3.4336,0;8.6342,2.9324,0;7.6317,1.2018,0;6.7664,1.703,0;7.2676,2.5683,0;8.1329,2.0671,0;-.433,3.2604,0;
Duplicates	ChEBI186844
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186844.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186844.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186844.sdf