CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3398_s0_p0 (1230)

Formula C₁₆H₁₉ClN₂O

MW 290.79

InChIKey OJFSXZCBGQGRNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.4026

PSA 25.36

MR 81.909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.87555

PM7_Total_Energy_ev -3155.09609

PM7_Electronic_Energy_ev -22380.27951

PM7_Dipole_Debye 2.81709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 330.68

PM7_COSMO_Volue_cubic_ang 360.9

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.5225454003813157

OPENEYE_Name 2-[(~{R})-(4-chlorophenyl)-(2-pyridyl)methoxy]-~{N},~{N}-dimethyl-ethanamine

SMILES c1ccnc(c1)C(c2ccc(cc2)Cl)OCCN(C)C

Canonical_SMILES CN(CCO[C@@H](c1ccccn1)c1ccc(cc1)Cl)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

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/t16-/m1/s1

AuxInfo 1/0/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)/rA:39cCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;2.6025,3.4976,0;3.4656,1.9925,0;3.4745,3.9976,0;4.3376,2.4925,0;.8675,.4975,0;-.8675,1.5027,0;2.6025,2.4976,0;4.3465,3.4976,0;.8675,1.5027,0;4.7248,-1.4728,0;3.2222,-2.3344,0;3.2273,-.6023,0;2.7299,.2651,0;1.735,2.0001,0;0,2.0104,0;3.7248,-1.4698,0;2.2324,1.1326,0;5.214,3.9951,0;0,-.5,0;-1.3001,.2469,0;2.1699,3.7483,0;3.4634,1.4925,0;3.4745,4.4976,0;4.7691,2.24,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7262,-.9728,0;4.7233,-1.9728,0;5.2248,-1.4743,0;2.7899,-2.0831,0;3.6545,-2.5857,0;2.9709,-2.7667,0;3.6611,-.3536,0;2.7936,-.8511,0;2.2961,.0164,0;3.1636,.5139,0;1.4863,2.4339,0;

Duplicates ChEBI3398_s0_p0;ChEBI31353_m1_s0_p0;ChEBI59328_p0;ChEBI59329_p0;ChEBI59330_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p0.sdf

Formula	C₁₆H₁₉ClN₂O
MW	290.79
InChIKey	OJFSXZCBGQGRNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.4026
PSA	25.36
MR	81.909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.87555
PM7_Total_Energy_ev	-3155.09609
PM7_Electronic_Energy_ev	-22380.27951
PM7_Dipole_Debye	2.81709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	330.68
PM7_COSMO_Volue_cubic_ang	360.9
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.5225454003813157
OPENEYE_Name	2-[(~{R})-(4-chlorophenyl)-(2-pyridyl)methoxy]-~{N},~{N}-dimethyl-ethanamine
SMILES	c1ccnc(c1)C(c2ccc(cc2)Cl)OCCN(C)C
Canonical_SMILES	CN(CCO[C@@H](c1ccccn1)c1ccc(cc1)Cl)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
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/t16-/m1/s1
AuxInfo	1/0/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)/rA:39cCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;2.6025,3.4976,0;3.4656,1.9925,0;3.4745,3.9976,0;4.3376,2.4925,0;.8675,.4975,0;-.8675,1.5027,0;2.6025,2.4976,0;4.3465,3.4976,0;.8675,1.5027,0;4.7248,-1.4728,0;3.2222,-2.3344,0;3.2273,-.6023,0;2.7299,.2651,0;1.735,2.0001,0;0,2.0104,0;3.7248,-1.4698,0;2.2324,1.1326,0;5.214,3.9951,0;0,-.5,0;-1.3001,.2469,0;2.1699,3.7483,0;3.4634,1.4925,0;3.4745,4.4976,0;4.7691,2.24,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7262,-.9728,0;4.7233,-1.9728,0;5.2248,-1.4743,0;2.7899,-2.0831,0;3.6545,-2.5857,0;2.9709,-2.7667,0;3.6611,-.3536,0;2.7936,-.8511,0;2.2961,.0164,0;3.1636,.5139,0;1.4863,2.4339,0;
Duplicates	ChEBI3398_s0_p0;ChEBI31353_m1_s0_p0;ChEBI59328_p0;ChEBI59329_p0;ChEBI59330_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3398_s0_p0.sdf