CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3844_s0 (1517)

Formula C₂₁H₂₇ClN₂O₃

MW 390.91

InChIKey WOJFAPUTPSWFLJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

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 5.28

logP 4.8093

PSA 56.85

MR 111.669

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.8621

PM7_Total_Energy_ev -4467.32465

PM7_Electronic_Energy_ev -33335.05307

PM7_Dipole_Debye 2.16731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 442.83

PM7_COSMO_Volue_cubic_ang 477.45

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 2.699156300765839

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

SMILES c1cc(c(cc1C2=NC(CO2)C)Cl)OCCCCCCCc3cc(no3)C

Canonical_SMILES C[C@@H]1COC(=N1)c1ccc(c(c1)Cl)OCCCCCCCc1onc(c1)C

InChI 1/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3

InChI_3D 1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:13,14,18,17,19,16,20,15,1,2,21,4,3,11,8,12,5,9,7,6,10,27,23,22,26,25,24/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4;d4;s5;;s11;s8;s12;s9;s15;s16;s17;s18;s19;s20;d8;d10s12;s9s22;s10s11;s6s21;s7;s1;s2;s3;s4;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-7.5838,6.0477,0;-7.3756,5.0696,0;-9.2819,5.6912,0;;-8.5332,6.3619,0;-8.1243,4.3989,0;-9.0813,4.7063,0;1.0015,0,0;-.3065,.9518,0;-8.7372,7.3408,0;-8.5637,8.9511,0;-9.5429,8.7484,0;1.5883,-.8097,0;-11.2929,8.7546,0;-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;-9.6503,7.7528,0;.5008,1.5426,0;-8.0629,8.0853,0;-7.916,3.4208,0;-9.8261,4.039,0;-7.2114,6.3813,0;-6.9002,4.9146,0;-9.7566,5.8483,0;-.2944,-.4041,0;-8.7166,9.4272,0;-8.1066,9.1539,0;-9.593,9.2459,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-11.2947,8.2546,0;-11.2911,9.2546,0;-11.7929,8.7564,0;-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 ChEBI3844_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3844_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3844_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3844_s0.sdf

Formula	C₂₁H₂₇ClN₂O₃
MW	390.91
InChIKey	WOJFAPUTPSWFLJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
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	5.28
logP	4.8093
PSA	56.85
MR	111.669
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.8621
PM7_Total_Energy_ev	-4467.32465
PM7_Electronic_Energy_ev	-33335.05307
PM7_Dipole_Debye	2.16731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	442.83
PM7_COSMO_Volue_cubic_ang	477.45
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	2.699156300765839
OPENEYE_Name	5-[7-[2-chloro-4-[(4~{R})-4-methyl-4,5-dihydrooxazol-2-yl]phenoxy]heptyl]-3-methyl-isoxazole
SMILES	c1cc(c(cc1C2=NC(CO2)C)Cl)OCCCCCCCc3cc(no3)C
Canonical_SMILES	C[C@@H]1COC(=N1)c1ccc(c(c1)Cl)OCCCCCCCc1onc(c1)C
InChI	1/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3
InChI_3D	1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:13,14,18,17,19,16,20,15,1,2,21,4,3,11,8,12,5,9,7,6,10,27,23,22,26,25,24/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;s4;d4;s5;;s11;s8;s12;s9;s15;s16;s17;s18;s19;s20;d8;d10s12;s9s22;s10s11;s6s21;s7;s1;s2;s3;s4;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-7.5838,6.0477,0;-7.3756,5.0696,0;-9.2819,5.6912,0;;-8.5332,6.3619,0;-8.1243,4.3989,0;-9.0813,4.7063,0;1.0015,0,0;-.3065,.9518,0;-8.7372,7.3408,0;-8.5637,8.9511,0;-9.5429,8.7484,0;1.5883,-.8097,0;-11.2929,8.7546,0;-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;-9.6503,7.7528,0;.5008,1.5426,0;-8.0629,8.0853,0;-7.916,3.4208,0;-9.8261,4.039,0;-7.2114,6.3813,0;-6.9002,4.9146,0;-9.7566,5.8483,0;-.2944,-.4041,0;-8.7166,9.4272,0;-8.1066,9.1539,0;-9.593,9.2459,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-11.2947,8.2546,0;-11.2911,9.2546,0;-11.7929,8.7564,0;-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	ChEBI3844_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3844_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3844_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3844_s0.sdf