CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3846 (1519)

Formula C₂₀H₂₆N₂O₃

MW 342.44

InChIKey FKLJPTJMIBLJAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.7674

PSA 56.85

MR 101.852

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.30853

PM7_Total_Energy_ev -4063.9143

PM7_Electronic_Energy_ev -29204.19329

PM7_Dipole_Debye 3.55673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 407.35

PM7_COSMO_Volue_cubic_ang 435.07

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.4229538321582895

OPENEYE_Name 5-[7-[4-(4,5-dihydrooxazol-2-yl)phenoxy]heptyl]-3-methyl-isoxazole

SMILES c1cc(ccc1C2=NCCO2)OCCCCCCCc3cc(no3)C

Canonical_SMILES Cc1noc(c1)CCCCCCCOc1ccc(cc1)C1=NCCO1

InChI 1/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3

InChI_3D 1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3

AuxInfo 1/0/N:13,17,16,18,15,19,14,1,2,3,4,11,20,12,5,8,6,7,9,10,22,21,25,24,23/E:(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;;s11;s8;s9;s14;s15;s16;s17;s18;s19;d8;d10s11;s9s21;s10s12;s7s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-7.591,6.0593,0;-9.2879,5.6979,0;-7.3816,5.0761,0;-9.0785,4.7147,0;;-8.5431,6.3652,0;-8.1243,4.3989,0;1.0015,0,0;-.3065,.9518,0;-8.7514,7.3432,0;-9.5633,8.7472,0;-8.5849,8.9542,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;-6.0136,2.8036,0;-6.9648,3.1122,0;1.3133,.9518,0;-9.6662,7.7511,0;.5008,1.5426,0;-8.0803,8.0906,0;-7.916,3.4208,0;-7.22,6.3945,0;-9.7633,5.8529,0;-6.9055,4.9232,0;-9.4509,4.3811,0;-.2944,-.4041,0;-10.0633,8.7468,0;-9.6155,9.2445,0;-8.7399,9.4296,0;-8.1288,9.159,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;-6.1679,2.328,0;-5.8593,3.2791,0;-7.1191,2.6366,0;-6.8105,3.5878,0;

Duplicates ChEBI3846

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3846.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3846.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3846.sdf

Formula	C₂₀H₂₆N₂O₃
MW	342.44
InChIKey	FKLJPTJMIBLJAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.7674
PSA	56.85
MR	101.852
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.30853
PM7_Total_Energy_ev	-4063.9143
PM7_Electronic_Energy_ev	-29204.19329
PM7_Dipole_Debye	3.55673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	407.35
PM7_COSMO_Volue_cubic_ang	435.07
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.4229538321582895
OPENEYE_Name	5-[7-[4-(4,5-dihydrooxazol-2-yl)phenoxy]heptyl]-3-methyl-isoxazole
SMILES	c1cc(ccc1C2=NCCO2)OCCCCCCCc3cc(no3)C
Canonical_SMILES	Cc1noc(c1)CCCCCCCOc1ccc(cc1)C1=NCCO1
InChI	1/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3
InChI_3D	1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3
AuxInfo	1/0/N:13,17,16,18,15,19,14,1,2,3,4,11,20,12,5,8,6,7,9,10,22,21,25,24,23/E:(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;;s11;s8;s9;s14;s15;s16;s17;s18;s19;d8;d10s11;s9s21;s10s12;s7s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-7.591,6.0593,0;-9.2879,5.6979,0;-7.3816,5.0761,0;-9.0785,4.7147,0;;-8.5431,6.3652,0;-8.1243,4.3989,0;1.0015,0,0;-.3065,.9518,0;-8.7514,7.3432,0;-9.5633,8.7472,0;-8.5849,8.9542,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;-6.0136,2.8036,0;-6.9648,3.1122,0;1.3133,.9518,0;-9.6662,7.7511,0;.5008,1.5426,0;-8.0803,8.0906,0;-7.916,3.4208,0;-7.22,6.3945,0;-9.7633,5.8529,0;-6.9055,4.9232,0;-9.4509,4.3811,0;-.2944,-.4041,0;-10.0633,8.7468,0;-9.6155,9.2445,0;-8.7399,9.4296,0;-8.1288,9.159,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;-6.1679,2.328,0;-5.8593,3.2791,0;-7.1191,2.6366,0;-6.8105,3.5878,0;
Duplicates	ChEBI3846
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3846.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3846.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3846.sdf