CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3763_p0 (1500)

Formula C₁₃H₁₅Cl₂NO

MW 272.17

InChIKey BTFHLQRNAMSNLC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.3273

PSA 12.47

MR 72.854

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.20422

PM7_Total_Energy_ev -2812.32764

PM7_Electronic_Energy_ev -18135.33043

PM7_Dipole_Debye 4.75624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 289.83

PM7_COSMO_Volue_cubic_ang 328.51

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 2.668400928074246

OPENEYE_Name 3-(2,4-dichlorophenoxy)-~{N}-methyl-~{N}-prop-2-ynyl-propan-1-amine

SMILES C#CCN(C)CCCOc1ccc(cc1Cl)Cl

Canonical_SMILES C#CCN(CCCOc1ccc(cc1Cl)Cl)C

InChI 1/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

InChI_3D 1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

AuxInfo 1/0/N:1,9,2,11,4,3,10,12,13,5,7,8,6,16,17,14,15/rA:32cCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s4d5;s5d6;;s2;;s11;s11;s9s10s12;s6s13;s7;s8;s1;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-4.3493,7.4925,0;-3.4818,6.995,0;-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.8823,6.5027,0;-2.6143,6.4976,0;-1.7409,4.0001,0;-1.7438,5.0001,0;-1.7379,3.0001,0;-1.7468,6.0001,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-4.783,7.7412,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.1335,6.935,0;-.631,6.0704,0;-.45,6.754,0;-2.863,6.0638,0;-2.3656,6.9313,0;-2.2409,3.9987,0;-1.2409,4.0016,0;-1.2439,5.0016,0;-2.2438,4.9987,0;-2.2379,2.9987,0;-1.2379,3.0016,0;

Duplicates ChEBI3763_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p0.sdf

Formula	C₁₃H₁₅Cl₂NO
MW	272.17
InChIKey	BTFHLQRNAMSNLC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.3273
PSA	12.47
MR	72.854
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.20422
PM7_Total_Energy_ev	-2812.32764
PM7_Electronic_Energy_ev	-18135.33043
PM7_Dipole_Debye	4.75624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	289.83
PM7_COSMO_Volue_cubic_ang	328.51
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	2.668400928074246
OPENEYE_Name	3-(2,4-dichlorophenoxy)-~{N}-methyl-~{N}-prop-2-ynyl-propan-1-amine
SMILES	C#CCN(C)CCCOc1ccc(cc1Cl)Cl
Canonical_SMILES	C#CCN(CCCOc1ccc(cc1Cl)Cl)C
InChI	1/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
InChI_3D	1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
AuxInfo	1/0/N:1,9,2,11,4,3,10,12,13,5,7,8,6,16,17,14,15/rA:32cCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s4d5;s5d6;;s2;;s11;s11;s9s10s12;s6s13;s7;s8;s1;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:-4.3493,7.4925,0;-3.4818,6.995,0;-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.8823,6.5027,0;-2.6143,6.4976,0;-1.7409,4.0001,0;-1.7438,5.0001,0;-1.7379,3.0001,0;-1.7468,6.0001,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-4.783,7.7412,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.1335,6.935,0;-.631,6.0704,0;-.45,6.754,0;-2.863,6.0638,0;-2.3656,6.9313,0;-2.2409,3.9987,0;-1.2409,4.0016,0;-1.2439,5.0016,0;-2.2438,4.9987,0;-2.2379,2.9987,0;-1.2379,3.0016,0;
Duplicates	ChEBI3763_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3763_p0.sdf