CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3398_s0_p7 (1231)

Formula C₁₆H₂₀ClN₂O

MW 291.8

InChIKey OJFSXZCBGQGRNV-OYHODOGFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 1.9855

PSA 26.56

MR 83.1667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.66255

PM7_Total_Energy_ev -3162.82286

PM7_Electronic_Energy_ev -23665.48515

PM7_Dipole_Debye 15.11186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.966

PM7_LUMO_Energy_ev -3.43

PM7_COSMO_Area_square_ang 312.8

PM7_COSMO_Volue_cubic_ang 365.72

PM7_Electron_Affinity_ev 3.43

PM7_Ionization_Energy_ev 11.966

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -7.698

PM7_Electronigativity_ev 7.698

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 6.942268509840675

OPENEYE_Name 2-[(~{R})-(4-chlorophenyl)-(2-pyridyl)methoxy]ethyl-dimethyl-ammonium

SMILES c1ccnc(c1)C(c2ccc(cc2)Cl)OCC[NH+](C)C

Canonical_SMILES Clc1ccc(cc1)[C@H](c1ccccn1)OCC[NH+](C)C

InChI 1/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/p+1/fC16H20ClN2O/h19H/q+1

InChI_3D 1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:12,13,1,2,7,3,4,5,6,8,14,15,9,10,11,16,20,17,18,19/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s14;s9s11;d8s11;s12s13s14;s15s16;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;3.4656,1.9925,0;2.6025,3.4976,0;4.3376,2.4925,0;3.4745,3.9976,0;.8675,.4975,0;-.8675,1.5027,0;2.6025,2.4976,0;4.3465,3.4976,0;.8675,1.5027,0;.6127,5.9676,0;-.7522,6.3376,0;.2427,4.6026,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;-.2548,5.4701,0;1.2376,2.8676,0;5.214,3.9951,0;0,-.5,0;-1.3001,.2469,0;3.4634,1.4925,0;2.1699,3.7483,0;4.7691,2.24,0;3.4745,4.4976,0;1.3001,.2469,0;-1.3012,1.7514,0;.8614,5.5338,0;.364,6.4013,0;1.0465,6.2163,0;-1.186,6.0889,0;-.3185,6.5863,0;-1.0009,6.7714,0;.6764,4.8514,0;-.1911,4.3539,0;.3064,3.4864,0;1.1739,3.9839,0;1.9837,1.5664,0;-.6885,5.2214,0;

Duplicates ChEBI3398_s0_p7;ChEBI31353_m1_s0_p7;ChEBI59328_p7;ChEBI59329_p7;ChEBI59330_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p7.sdf

Formula	C₁₆H₂₀ClN₂O
MW	291.8
InChIKey	OJFSXZCBGQGRNV-OYHODOGFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	1.9855
PSA	26.56
MR	83.1667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.66255
PM7_Total_Energy_ev	-3162.82286
PM7_Electronic_Energy_ev	-23665.48515
PM7_Dipole_Debye	15.11186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.966
PM7_LUMO_Energy_ev	-3.43
PM7_COSMO_Area_square_ang	312.8
PM7_COSMO_Volue_cubic_ang	365.72
PM7_Electron_Affinity_ev	3.43
PM7_Ionization_Energy_ev	11.966
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-7.698
PM7_Electronigativity_ev	7.698
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	6.942268509840675
OPENEYE_Name	2-[(~{R})-(4-chlorophenyl)-(2-pyridyl)methoxy]ethyl-dimethyl-ammonium
SMILES	c1ccnc(c1)C(c2ccc(cc2)Cl)OCC[NH+](C)C
Canonical_SMILES	Clc1ccc(cc1)[C@H](c1ccccn1)OCC[NH+](C)C
InChI	1/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/p+1/fC16H20ClN2O/h19H/q+1
InChI_3D	1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:12,13,1,2,7,3,4,5,6,8,14,15,9,10,11,16,20,17,18,19/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s14;s9s11;d8s11;s12s13s14;s15s16;s10;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;3.4656,1.9925,0;2.6025,3.4976,0;4.3376,2.4925,0;3.4745,3.9976,0;.8675,.4975,0;-.8675,1.5027,0;2.6025,2.4976,0;4.3465,3.4976,0;.8675,1.5027,0;.6127,5.9676,0;-.7522,6.3376,0;.2427,4.6026,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;-.2548,5.4701,0;1.2376,2.8676,0;5.214,3.9951,0;0,-.5,0;-1.3001,.2469,0;3.4634,1.4925,0;2.1699,3.7483,0;4.7691,2.24,0;3.4745,4.4976,0;1.3001,.2469,0;-1.3012,1.7514,0;.8614,5.5338,0;.364,6.4013,0;1.0465,6.2163,0;-1.186,6.0889,0;-.3185,6.5863,0;-1.0009,6.7714,0;.6764,4.8514,0;-.1911,4.3539,0;.3064,3.4864,0;1.1739,3.9839,0;1.9837,1.5664,0;-.6885,5.2214,0;
Duplicates	ChEBI3398_s0_p7;ChEBI31353_m1_s0_p7;ChEBI59328_p7;ChEBI59329_p7;ChEBI59330_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p7.sdf