CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105646_s0_p0 (5852)

Formula C₁₃H₁₈ClNO

MW 239.74

InChIKey BHSWGNCHNWRXBG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.0612

PSA 12.47

MR 71.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.74424

PM7_Total_Energy_ev -2587.87382

PM7_Electronic_Energy_ev -16932.06761

PM7_Dipole_Debye 2.81876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 276.8

PM7_COSMO_Volue_cubic_ang 296.68

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 2.4331296561604585

OPENEYE_Name (2~{R},4~{R})-2-(3-chlorophenyl)-4-propyl-morpholine

SMILES c1cc(cc(c1)Cl)C2CN(CCO2)CCC

Canonical_SMILES CCCN1CCO[C@@H](C1)c1cccc(c1)Cl

InChI 1/C13H18ClNO/c1-2-6-15-7-8-16-13(10-15)11-4-3-5-12(14)9-11/h3-5,9,13H,2,6-8,10H2,1H3

InChI_3D 1S/C13H18ClNO/c1-2-6-15-7-8-16-13(10-15)11-4-3-5-12(14)9-11/h3-5,9,13H,2,6-8,10H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:11,12,1,2,3,13,7,9,4,8,5,6,10,16,14,15/rA:34cCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;s11;s12;s7s8s13;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;/rC:1.7837,3.6529,0;1.442,2.7131,0;2.774,3.825,0;3.0711,2.1156,0;2.0807,1.9435,0;3.4228,3.0572,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;4.408,3.2284,0;1.4627,4.0363,0;.9494,2.6275,0;2.9448,4.2949,0;3.3904,1.7309,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates CHEMBL105646_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p0.sdf

Formula	C₁₃H₁₈ClNO
MW	239.74
InChIKey	BHSWGNCHNWRXBG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.0612
PSA	12.47
MR	71.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.74424
PM7_Total_Energy_ev	-2587.87382
PM7_Electronic_Energy_ev	-16932.06761
PM7_Dipole_Debye	2.81876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	276.8
PM7_COSMO_Volue_cubic_ang	296.68
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	2.4331296561604585
OPENEYE_Name	(2~{R},4~{R})-2-(3-chlorophenyl)-4-propyl-morpholine
SMILES	c1cc(cc(c1)Cl)C2CN(CCO2)CCC
Canonical_SMILES	CCCN1CCO[C@@H](C1)c1cccc(c1)Cl
InChI	1/C13H18ClNO/c1-2-6-15-7-8-16-13(10-15)11-4-3-5-12(14)9-11/h3-5,9,13H,2,6-8,10H2,1H3
InChI_3D	1S/C13H18ClNO/c1-2-6-15-7-8-16-13(10-15)11-4-3-5-12(14)9-11/h3-5,9,13H,2,6-8,10H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:11,12,1,2,3,13,7,9,4,8,5,6,10,16,14,15/rA:34cCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;s11;s12;s7s8s13;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;/rC:1.7837,3.6529,0;1.442,2.7131,0;2.774,3.825,0;3.0711,2.1156,0;2.0807,1.9435,0;3.4228,3.0572,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;4.408,3.2284,0;1.4627,4.0363,0;.9494,2.6275,0;2.9448,4.2949,0;3.3904,1.7309,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	CHEMBL105646_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p0.sdf