CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186066_s0 (2527892)

Formula C₁₈H₁₈ClNO

MW 299.8

InChIKey RVCBBXAGRKITDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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 4.88

logP 5.2627

PSA 12.47

MR 90.428

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.70932

PM7_Total_Energy_ev -3201.98789

PM7_Electronic_Energy_ev -23635.14022

PM7_Dipole_Debye 3.6275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.887

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 315.02

PM7_COSMO_Volue_cubic_ang 353.69

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 7.887

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.012

PM7_Electronigativity_ev 4.012

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 2.076921806451613

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

SMILES c1cc2c(c(c1)Cl)Oc3cc(ccc3C2C)N4CCCC4

Canonical_SMILES C[C@@H]1c2ccc(cc2Oc2c1cccc2Cl)N1CCCC1

InChI 1/C18H18ClNO/c1-12-14-8-7-13(20-9-2-3-10-20)11-17(14)21-18-15(12)5-4-6-16(18)19/h4-8,11-12H,2-3,9-10H2,1H3

InChI_3D 1S/C18H18ClNO/c1-12-14-8-7-13(20-9-2-3-10-20)11-17(14)21-18-15(12)5-4-6-16(18)19/h4-8,11-12H,2-3,9-10H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:18,13,14,1,2,5,4,3,15,16,6,17,9,8,7,12,10,11,21,19,20/E:(2,3)(9,10)/rA:39cCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;;s13;s13;s14;s7s8;s17;s9s15s16;s10s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/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;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4937,5.5629,0;.8297,6.5048,0;.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;.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;.9864,5.4781,0;.3587,6.6728,0;1.3006,6.3368,0;.9977,6.9757,0;

Duplicates CHEMBL5186066_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186066_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186066_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186066_s0.sdf

Formula	C₁₈H₁₈ClNO
MW	299.8
InChIKey	RVCBBXAGRKITDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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	4.88
logP	5.2627
PSA	12.47
MR	90.428
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.70932
PM7_Total_Energy_ev	-3201.98789
PM7_Electronic_Energy_ev	-23635.14022
PM7_Dipole_Debye	3.6275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.887
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	315.02
PM7_COSMO_Volue_cubic_ang	353.69
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	7.887
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.012
PM7_Electronigativity_ev	4.012
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	2.076921806451613
OPENEYE_Name	1-[(9~{R})-5-chloro-9-methyl-9~{H}-xanthen-3-yl]pyrrolidine
SMILES	c1cc2c(c(c1)Cl)Oc3cc(ccc3C2C)N4CCCC4
Canonical_SMILES	C[C@@H]1c2ccc(cc2Oc2c1cccc2Cl)N1CCCC1
InChI	1/C18H18ClNO/c1-12-14-8-7-13(20-9-2-3-10-20)11-17(14)21-18-15(12)5-4-6-16(18)19/h4-8,11-12H,2-3,9-10H2,1H3
InChI_3D	1S/C18H18ClNO/c1-12-14-8-7-13(20-9-2-3-10-20)11-17(14)21-18-15(12)5-4-6-16(18)19/h4-8,11-12H,2-3,9-10H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:18,13,14,1,2,5,4,3,15,16,6,17,9,8,7,12,10,11,21,19,20/E:(2,3)(9,10)/rA:39cCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d7;d5s11;;s13;s13;s14;s7s8;s17;s9s15s16;s10s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/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;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4937,5.5629,0;.8297,6.5048,0;.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;.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;.9864,5.4781,0;.3587,6.6728,0;1.3006,6.3368,0;.9977,6.9757,0;
Duplicates	CHEMBL5186066_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186066_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186066_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186066_s0.sdf