CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105646_s0_p7 (5853)

Formula C₁₃H₁₉ClNO

MW 240.75

InChIKey BHSWGNCHNWRXBG-PBHFOHHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.2754

PSA 13.67

MR 72.0047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.38897

PM7_Total_Energy_ev -2594.98703

PM7_Electronic_Energy_ev -17267.5947

PM7_Dipole_Debye 13.44101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.31

PM7_LUMO_Energy_ev -4.059

PM7_COSMO_Area_square_ang 279.28

PM7_COSMO_Volue_cubic_ang 301.38

PM7_Electron_Affinity_ev 4.059

PM7_Ionization_Energy_ev 12.31

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -8.1845

PM7_Electronigativity_ev 8.1845

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 8.118535965337534

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

SMILES c1cc(cc(c1)Cl)C2C[NH+](CCO2)CCC

Canonical_SMILES CCC[N@@H+]1CCO[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/p+1/fC13H19ClNO/h15H/q+1

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/p+1/t13-/m0/s1

AuxInfo 1/1/N:11,12,1,2,3,13,7,9,4,8,5,6,10,16,14,15/F:m/rA:35cCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/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;s14;/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;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.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;2.8918,-3.6935,0;3.6585,-3.0515,0;3.5962,-3.7558,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL105646_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p7.sdf

Formula	C₁₃H₁₉ClNO
MW	240.75
InChIKey	BHSWGNCHNWRXBG-PBHFOHHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.2754
PSA	13.67
MR	72.0047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.38897
PM7_Total_Energy_ev	-2594.98703
PM7_Electronic_Energy_ev	-17267.5947
PM7_Dipole_Debye	13.44101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.31
PM7_LUMO_Energy_ev	-4.059
PM7_COSMO_Area_square_ang	279.28
PM7_COSMO_Volue_cubic_ang	301.38
PM7_Electron_Affinity_ev	4.059
PM7_Ionization_Energy_ev	12.31
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-8.1845
PM7_Electronigativity_ev	8.1845
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	8.118535965337534
OPENEYE_Name	(2~{R},4~{R})-2-(3-chlorophenyl)-4-propyl-morpholin-4-ium
SMILES	c1cc(cc(c1)Cl)C2C[NH+](CCO2)CCC
Canonical_SMILES	CCC[N@@H+]1CCO[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/p+1/fC13H19ClNO/h15H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/N:11,12,1,2,3,13,7,9,4,8,5,6,10,16,14,15/F:m/rA:35cCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHH/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;s14;/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;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.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;2.8918,-3.6935,0;3.6585,-3.0515,0;3.5962,-3.7558,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL105646_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105646_s0_p7.sdf