CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3845_s0 (1518)

Formula C₂₂H₃₀N₂O₃

MW 370.49

InChIKey PZDSRPCFNWOUFP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.15

logP 4.546

PSA 56.85

MR 111.466

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.56203

PM7_Total_Energy_ev -4363.82896

PM7_Electronic_Energy_ev -33004.14737

PM7_Dipole_Debye 3.27165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 444.31

PM7_COSMO_Volue_cubic_ang 475.31

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 2.3939433795927654

OPENEYE_Name 5-[7-[4-[(4~{S})-4-ethyl-4,5-dihydrooxazol-2-yl]phenoxy]heptyl]-3-methyl-isoxazole

SMILES c1cc(ccc1C2=NC(CO2)CC)OCCCCCCCc3cc(no3)C

Canonical_SMILES CC[C@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C

InChI 1/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3

InChI_3D 1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:14,13,16,19,18,20,17,21,15,1,2,3,4,22,5,11,8,6,12,7,9,10,24,23,27,26,25/E:(10,11)(12,13)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;;s11;s8;;s9;s12s14;s15;s17;s18;s19;s20;s21;d8;d10s12;s9s23;s10s11;s7s22;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/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;-8.5849,8.9542,0;-9.5633,8.7472,0;1.5883,-.8097,0;-12.3133,8.7449,0;-1.2577,1.2604,0;-11.3133,8.7457,0;-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;-8.7399,9.4296,0;-8.1288,9.159,0;-9.6155,9.2445,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-12.3128,8.2449,0;-12.3137,9.2449,0;-12.8133,8.7444,0;-1.412,.7848,0;-1.1034,1.736,0;-11.3128,8.2457,0;-11.3137,9.2457,0;-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 ChEBI3845_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3845_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3845_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3845_s0.sdf

Formula	C₂₂H₃₀N₂O₃
MW	370.49
InChIKey	PZDSRPCFNWOUFP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.15
logP	4.546
PSA	56.85
MR	111.466
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.56203
PM7_Total_Energy_ev	-4363.82896
PM7_Electronic_Energy_ev	-33004.14737
PM7_Dipole_Debye	3.27165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	444.31
PM7_COSMO_Volue_cubic_ang	475.31
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	2.3939433795927654
OPENEYE_Name	5-[7-[4-[(4~{S})-4-ethyl-4,5-dihydrooxazol-2-yl]phenoxy]heptyl]-3-methyl-isoxazole
SMILES	c1cc(ccc1C2=NC(CO2)CC)OCCCCCCCc3cc(no3)C
Canonical_SMILES	CC[C@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C
InChI	1/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3
InChI_3D	1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:14,13,16,19,18,20,17,21,15,1,2,3,4,22,5,11,8,6,12,7,9,10,24,23,27,26,25/E:(10,11)(12,13)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s6;;s11;s8;;s9;s12s14;s15;s17;s18;s19;s20;s21;d8;d10s12;s9s23;s10s11;s7s22;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/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;-8.5849,8.9542,0;-9.5633,8.7472,0;1.5883,-.8097,0;-12.3133,8.7449,0;-1.2577,1.2604,0;-11.3133,8.7457,0;-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;-8.7399,9.4296,0;-8.1288,9.159,0;-9.6155,9.2445,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-12.3128,8.2449,0;-12.3137,9.2449,0;-12.8133,8.7444,0;-1.412,.7848,0;-1.1034,1.736,0;-11.3128,8.2457,0;-11.3137,9.2457,0;-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	ChEBI3845_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3845_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3845_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3845_s0.sdf