CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196599 (2539407)

Formula C₁₇H₁₆ClNO

MW 285.77

InChIKey ACOREPVVNOIUBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.7017

PSA 12.47

MR 85.621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.00598

PM7_Total_Energy_ev -3052.03309

PM7_Electronic_Energy_ev -21467.49585

PM7_Dipole_Debye 3.62718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.883

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 301.06

PM7_COSMO_Volue_cubic_ang 332.25

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 7.883

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -4.024

PM7_Electronigativity_ev 4.024

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 2.0980274682560247

OPENEYE_Name 1-(5-chloro-9~{H}-xanthen-3-yl)pyrrolidine

SMILES c1cc2c(c(c1)Cl)Oc3cc(ccc3C2)N4CCCC4

Canonical_SMILES Clc1cccc2c1Oc1cc(ccc1C2)N1CCCC1

InChI 1/C17H16ClNO/c18-15-5-3-4-13-10-12-6-7-14(19-8-1-2-9-19)11-16(12)20-17(13)15/h3-7,11H,1-2,8-10H2

InChI_3D 1S/C17H16ClNO/c18-15-5-3-4-13-10-12-6-7-14(19-8-1-2-9-19)11-16(12)20-17(13)15/h3-7,11H,1-2,8-10H2

AuxInfo 1/0/N:14,15,1,2,5,3,4,16,17,13,6,8,7,9,12,10,11,20,18,19/E:(1,2)(8,9)/rA:36nCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;s7s8;;s14;s14;s15;s9s16s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;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;-1.2443,4.5505,0;-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;.6617,6.0338,0;.9864,5.4781,0;.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 CHEMBL5196599

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196599.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196599.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196599.sdf

Formula	C₁₇H₁₆ClNO
MW	285.77
InChIKey	ACOREPVVNOIUBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.7017
PSA	12.47
MR	85.621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.00598
PM7_Total_Energy_ev	-3052.03309
PM7_Electronic_Energy_ev	-21467.49585
PM7_Dipole_Debye	3.62718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.883
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	301.06
PM7_COSMO_Volue_cubic_ang	332.25
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	7.883
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-4.024
PM7_Electronigativity_ev	4.024
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	2.0980274682560247
OPENEYE_Name	1-(5-chloro-9~{H}-xanthen-3-yl)pyrrolidine
SMILES	c1cc2c(c(c1)Cl)Oc3cc(ccc3C2)N4CCCC4
Canonical_SMILES	Clc1cccc2c1Oc1cc(ccc1C2)N1CCCC1
InChI	1/C17H16ClNO/c18-15-5-3-4-13-10-12-6-7-14(19-8-1-2-9-19)11-16(12)20-17(13)15/h3-7,11H,1-2,8-10H2
InChI_3D	1S/C17H16ClNO/c18-15-5-3-4-13-10-12-6-7-14(19-8-1-2-9-19)11-16(12)20-17(13)15/h3-7,11H,1-2,8-10H2
AuxInfo	1/0/N:14,15,1,2,5,3,4,16,17,13,6,8,7,9,12,10,11,20,18,19/E:(1,2)(8,9)/rA:36nCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;s7s8;;s14;s14;s15;s9s16s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;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;-1.2443,4.5505,0;-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;.6617,6.0338,0;.9864,5.4781,0;.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	CHEMBL5196599
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196599.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196599.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196599.sdf