CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190592 (2532829)

Formula C₁₇H₁₄ClNO₂

MW 299.76

InChIKey DTLYOBQYMIIQCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.2648

PSA 33.45

MR 89.642

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.34885

PM7_Total_Energy_ev -3320.24005

PM7_Electronic_Energy_ev -23051.4752

PM7_Dipole_Debye 4.85062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 303.14

PM7_COSMO_Volue_cubic_ang 335.84

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 2.7910009212950775

OPENEYE_Name 5-chloro-3-pyrrolidin-1-yl-xanthen-9-one

SMILES c1cc2c(c(c1)Cl)oc3cc(ccc3c2=O)N4CCCC4

Canonical_SMILES Clc1cccc2c1oc1cc(ccc1c2=O)N1CCCC1

InChI 1/C17H14ClNO2/c18-14-5-3-4-13-16(20)12-7-6-11(19-8-1-2-9-19)10-15(12)21-17(13)14/h3-7,10H,1-2,8-9H2

InChI_3D 1S/C17H14ClNO2/c18-14-5-3-4-13-16(20)12-7-6-11(19-8-1-2-9-19)10-15(12)21-17(13)14/h3-7,10H,1-2,8-9H2

AuxInfo 1/0/N:14,15,1,2,5,4,3,16,17,6,9,8,7,12,10,13,11,21,18,19,20/E:(1,2)(8,9)/rA:35nCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;s7s8;;s14;s14;s15;s9s16s17;d13;s10s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-1.2509,7.5578,0;-.3758,7.0624,0;1.37,4.0594,0;1.3708,3.0492,0;-2.1206,7.0527,0;-.3731,3.0462,0;-.3791,6.0568,0;.4955,4.5552,0;.4993,2.5426,0;-.3761,4.0487,0;-1.2481,5.5506,0;-2.115,6.0523,0;.4937,5.5629,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.357,6.0674,0;-1.2443,4.5505,0;-2.9799,5.5504,0;-1.2536,8.0578,0;.0566,7.3135,0;1.8019,4.3112,0;1.8043,2.8,0;-2.5546,7.3009,0;-.8058,2.7955,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates CHEMBL5190592

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190592.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190592.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190592.sdf

Formula	C₁₇H₁₄ClNO₂
MW	299.76
InChIKey	DTLYOBQYMIIQCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.2648
PSA	33.45
MR	89.642
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.34885
PM7_Total_Energy_ev	-3320.24005
PM7_Electronic_Energy_ev	-23051.4752
PM7_Dipole_Debye	4.85062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	303.14
PM7_COSMO_Volue_cubic_ang	335.84
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	2.7910009212950775
OPENEYE_Name	5-chloro-3-pyrrolidin-1-yl-xanthen-9-one
SMILES	c1cc2c(c(c1)Cl)oc3cc(ccc3c2=O)N4CCCC4
Canonical_SMILES	Clc1cccc2c1oc1cc(ccc1c2=O)N1CCCC1
InChI	1/C17H14ClNO2/c18-14-5-3-4-13-16(20)12-7-6-11(19-8-1-2-9-19)10-15(12)21-17(13)14/h3-7,10H,1-2,8-9H2
InChI_3D	1S/C17H14ClNO2/c18-14-5-3-4-13-16(20)12-7-6-11(19-8-1-2-9-19)10-15(12)21-17(13)14/h3-7,10H,1-2,8-9H2
AuxInfo	1/0/N:14,15,1,2,5,4,3,16,17,6,9,8,7,12,10,13,11,21,18,19,20/E:(1,2)(8,9)/rA:35nCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;s7s8;;s14;s14;s15;s9s16s17;d13;s10s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-1.2509,7.5578,0;-.3758,7.0624,0;1.37,4.0594,0;1.3708,3.0492,0;-2.1206,7.0527,0;-.3731,3.0462,0;-.3791,6.0568,0;.4955,4.5552,0;.4993,2.5426,0;-.3761,4.0487,0;-1.2481,5.5506,0;-2.115,6.0523,0;.4937,5.5629,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.357,6.0674,0;-1.2443,4.5505,0;-2.9799,5.5504,0;-1.2536,8.0578,0;.0566,7.3135,0;1.8019,4.3112,0;1.8043,2.8,0;-2.5546,7.3009,0;-.8058,2.7955,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	CHEMBL5190592
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190592.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190592.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190592.sdf