CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191421_s0_p0_t1 (2533744)

Formula C₁₅H₁₈ClNO₃

MW 295.77

InChIKey NQLXSCXGGDRXIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.3585

PSA 54.63

MR 80.4467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.53115

PM7_Total_Energy_ev -3422.49646

PM7_Electronic_Energy_ev -23567.19425

PM7_Dipole_Debye 3.40105

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.371

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 325.51

PM7_COSMO_Volue_cubic_ang 354.55

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 7.371

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -3.7665

PM7_Electronigativity_ev 3.7665

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 1.9678904494382023

OPENEYE_Name 5-benzyloxy-3-chloro-4-(isobutylamino)furan-2-ol

SMILES c1ccc(cc1)COc2c(c(c(o2)O)Cl)NCC(C)C

Canonical_SMILES CC(CNc1c(OCc2ccccc2)oc(c1Cl)O)C

InChI 1/C15H18ClNO3/c1-10(2)8-17-13-12(16)14(18)20-15(13)19-9-11-6-4-3-5-7-11/h3-7,10,17-18H,8-9H2,1-2H3

InChI_3D 1S/C15H18ClNO3/c1-10(2)8-17-13-12(16)14(18)20-15(13)19-9-11-6-4-3-5-7-11/h3-7,10,17-18H,8-9H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,4,5,14,13,15,6,8,7,10,9,20,16,18,19,17/E:(1,2)(4,5)(6,7)/rA:38nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;;;s6;;s11s12s14;s7s14;s9s10;s10;s9s13;s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:-4.2369,-1.4243,0;-4.448,-.4468,0;-3.2866,-1.7357,0;-3.7013,.2261,0;-2.5398,-1.0628,0;-2.7434,-.0784,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.1363,-2.2309,0;.6278,-3.5505,0;-2.0006,.591,0;-.1833,-1.7223,0;.2222,-2.6364,0;-.5888,-.8082,0;.5008,1.5426,0;2.2648,1.2595,0;-1.2577,1.2604,0;1.5883,-.8097,0;-4.6083,-1.759,0;-4.9239,-.2932,0;-3.1831,-2.2249,0;-3.8069,.7148,0;-2.0647,-1.2185,0;1.3391,-2.6879,0;.9335,-1.7738,0;1.5933,-2.0281,0;1.0848,-3.3477,0;.1707,-3.7532,0;.8305,-4.0075,0;-2.3353,.9624,0;-1.6658,.2196,0;-.6403,-1.9251,0;.2737,-1.5196,0;-.2348,-2.8392,0;-1.086,-.7553,0;2.3694,1.7484,0;

Duplicates CHEMBL5191421_s0_p0_t1;CHEMBL5191421_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t1.sdf

Formula	C₁₅H₁₈ClNO₃
MW	295.77
InChIKey	NQLXSCXGGDRXIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.3585
PSA	54.63
MR	80.4467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.53115
PM7_Total_Energy_ev	-3422.49646
PM7_Electronic_Energy_ev	-23567.19425
PM7_Dipole_Debye	3.40105
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.371
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	325.51
PM7_COSMO_Volue_cubic_ang	354.55
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	7.371
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-3.7665
PM7_Electronigativity_ev	3.7665
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	1.9678904494382023
OPENEYE_Name	5-benzyloxy-3-chloro-4-(isobutylamino)furan-2-ol
SMILES	c1ccc(cc1)COc2c(c(c(o2)O)Cl)NCC(C)C
Canonical_SMILES	CC(CNc1c(OCc2ccccc2)oc(c1Cl)O)C
InChI	1/C15H18ClNO3/c1-10(2)8-17-13-12(16)14(18)20-15(13)19-9-11-6-4-3-5-7-11/h3-7,10,17-18H,8-9H2,1-2H3
InChI_3D	1S/C15H18ClNO3/c1-10(2)8-17-13-12(16)14(18)20-15(13)19-9-11-6-4-3-5-7-11/h3-7,10,17-18H,8-9H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,5,14,13,15,6,8,7,10,9,20,16,18,19,17/E:(1,2)(4,5)(6,7)/rA:38nCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;;;s6;;s11s12s14;s7s14;s9s10;s10;s9s13;s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:-4.2369,-1.4243,0;-4.448,-.4468,0;-3.2866,-1.7357,0;-3.7013,.2261,0;-2.5398,-1.0628,0;-2.7434,-.0784,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.1363,-2.2309,0;.6278,-3.5505,0;-2.0006,.591,0;-.1833,-1.7223,0;.2222,-2.6364,0;-.5888,-.8082,0;.5008,1.5426,0;2.2648,1.2595,0;-1.2577,1.2604,0;1.5883,-.8097,0;-4.6083,-1.759,0;-4.9239,-.2932,0;-3.1831,-2.2249,0;-3.8069,.7148,0;-2.0647,-1.2185,0;1.3391,-2.6879,0;.9335,-1.7738,0;1.5933,-2.0281,0;1.0848,-3.3477,0;.1707,-3.7532,0;.8305,-4.0075,0;-2.3353,.9624,0;-1.6658,.2196,0;-.6403,-1.9251,0;.2737,-1.5196,0;-.2348,-2.8392,0;-1.086,-.7553,0;2.3694,1.7484,0;
Duplicates	CHEMBL5191421_s0_p0_t1;CHEMBL5191421_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191421_s0_p0_t1.sdf