CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188857 (103139)

Formula C₂₆H₃₂N₂O₂

MW 404.55

InChIKey JGFYPDOORBZMQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.05

logP 6.8938

PSA 44.12

MR 123.921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.69783

PM7_Total_Energy_ev -4587.8663

PM7_Electronic_Energy_ev -42047.957

PM7_Dipole_Debye 4.6481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 439.08

PM7_COSMO_Volue_cubic_ang 541.42

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.563192973896072

OPENEYE_Name [2-(m-tolyl)-5-phenyl-pyrazol-3-yl] decanoate

SMILES c1ccc(cc1)c2cc(n(n2)c3cccc(c3)C)OC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)Oc1cc(nn1c1cccc(c1)C)c1ccccc1

InChI 1/C26H32N2O2/c1-3-4-5-6-7-8-12-18-26(29)30-25-20-24(22-15-10-9-11-16-22)27-28(25)23-17-13-14-21(2)19-23/h9-11,13-17,19-20H,3-8,12,18H2,1-2H3

InChI_3D 1S/C26H32N2O2/c1-3-4-5-6-7-8-12-18-26(29)30-25-20-24(22-15-10-9-11-16-22)27-28(25)23-17-13-14-21(2)19-23/h9-11,13-17,19-20H,3-8,12,18H2,1-2H3

AuxInfo 1/0/N:18,17,20,22,24,26,25,23,1,2,3,21,4,7,5,6,8,19,9,10,12,11,13,14,15,16,27,28,29,30/E:(10,11)(15,16)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;s10s11;d10;;s12;;s16;s18;s19;s20;s21;s22;s23;s24s25;d14;s13s15s27;d16;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;3.9712,.8996,0;-1.4729,2.2423,0;-2.0083,.592,0;4.1777,1.8781,0;3.0148,.5903,0;2.4809,2.2411,0;;-1.2577,1.2604,0;3.4374,2.5504,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;3.6481,3.5279,0;-7.7714,-2.6527,0;.1858,-1.8261,0;-6.7767,-2.5494,0;-.8088,-1.9294,0;-5.7821,-2.4461,0;-1.8035,-2.0328,0;-4.7874,-2.3427,0;-2.7981,-2.1361,0;-3.7928,-2.2394,0;.5008,1.5426,0;1.3133,.9518,0;1.7673,-2.5325,0;1.5883,-.8097,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;4.3428,.565,0;-1.1024,2.5781,0;-1.9056,.1026,0;4.6534,2.0319,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;3.1593,3.6333,0;4.1369,3.4226,0;3.7534,4.0167,0;-7.7197,-3.1501,0;-7.823,-2.1554,0;-8.2687,-2.7044,0;.2375,-2.3234,0;.1342,-1.3288,0;-6.8284,-2.0521,0;-6.725,-3.0467,0;-.7572,-2.4268,0;-.8605,-1.4321,0;-5.8337,-1.9488,0;-5.7304,-2.9434,0;-1.7518,-2.5301,0;-1.8551,-1.5354,0;-4.8391,-1.8454,0;-4.7358,-2.8401,0;-2.7465,-2.6334,0;-2.8498,-1.6388,0;-3.8444,-1.7421,0;-3.7411,-2.7367,0;

Duplicates ChEBI188857

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188857.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188857.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188857.sdf

Formula	C₂₆H₃₂N₂O₂
MW	404.55
InChIKey	JGFYPDOORBZMQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.05
logP	6.8938
PSA	44.12
MR	123.921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.69783
PM7_Total_Energy_ev	-4587.8663
PM7_Electronic_Energy_ev	-42047.957
PM7_Dipole_Debye	4.6481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	439.08
PM7_COSMO_Volue_cubic_ang	541.42
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.563192973896072
OPENEYE_Name	[2-(m-tolyl)-5-phenyl-pyrazol-3-yl] decanoate
SMILES	c1ccc(cc1)c2cc(n(n2)c3cccc(c3)C)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)Oc1cc(nn1c1cccc(c1)C)c1ccccc1
InChI	1/C26H32N2O2/c1-3-4-5-6-7-8-12-18-26(29)30-25-20-24(22-15-10-9-11-16-22)27-28(25)23-17-13-14-21(2)19-23/h9-11,13-17,19-20H,3-8,12,18H2,1-2H3
InChI_3D	1S/C26H32N2O2/c1-3-4-5-6-7-8-12-18-26(29)30-25-20-24(22-15-10-9-11-16-22)27-28(25)23-17-13-14-21(2)19-23/h9-11,13-17,19-20H,3-8,12,18H2,1-2H3
AuxInfo	1/0/N:18,17,20,22,24,26,25,23,1,2,3,21,4,7,5,6,8,19,9,10,12,11,13,14,15,16,27,28,29,30/E:(10,11)(15,16)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;s10s11;d10;;s12;;s16;s18;s19;s20;s21;s22;s23;s24s25;d14;s13s15s27;d16;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;3.9712,.8996,0;-1.4729,2.2423,0;-2.0083,.592,0;4.1777,1.8781,0;3.0148,.5903,0;2.4809,2.2411,0;;-1.2577,1.2604,0;3.4374,2.5504,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;3.6481,3.5279,0;-7.7714,-2.6527,0;.1858,-1.8261,0;-6.7767,-2.5494,0;-.8088,-1.9294,0;-5.7821,-2.4461,0;-1.8035,-2.0328,0;-4.7874,-2.3427,0;-2.7981,-2.1361,0;-3.7928,-2.2394,0;.5008,1.5426,0;1.3133,.9518,0;1.7673,-2.5325,0;1.5883,-.8097,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;4.3428,.565,0;-1.1024,2.5781,0;-1.9056,.1026,0;4.6534,2.0319,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;3.1593,3.6333,0;4.1369,3.4226,0;3.7534,4.0167,0;-7.7197,-3.1501,0;-7.823,-2.1554,0;-8.2687,-2.7044,0;.2375,-2.3234,0;.1342,-1.3288,0;-6.8284,-2.0521,0;-6.725,-3.0467,0;-.7572,-2.4268,0;-.8605,-1.4321,0;-5.8337,-1.9488,0;-5.7304,-2.9434,0;-1.7518,-2.5301,0;-1.8551,-1.5354,0;-4.8391,-1.8454,0;-4.7358,-2.8401,0;-2.7465,-2.6334,0;-2.8498,-1.6388,0;-3.8444,-1.7421,0;-3.7411,-2.7367,0;
Duplicates	ChEBI188857
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188857.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188857.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188857.sdf