CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08374_p0 (7969)

Formula C₁₀H₁₂ClNO

MW 197.66

InChIKey CNNSBPMDYXZFTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.0646

PSA 43.09

MR 53.5324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.92479

PM7_Total_Energy_ev -2138.45342

PM7_Electronic_Energy_ev -12209.93099

PM7_Dipole_Debye 3.92365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 218.46

PM7_COSMO_Volue_cubic_ang 244.41

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 9.647

PM7_Global_Hardness_ev 4.8235

PM7_Global_Softness_ev 0.2073183373069348

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.205875

PM7_Electrophilicity_ev 2.5342676738882552

OPENEYE_Name (3~{S})-3-amino-1-chloro-4-phenyl-butan-2-one

SMILES c1ccc(cc1)CC(C(=O)CCl)N

Canonical_SMILES ClCC(=O)[C@H](Cc1ccccc1)N

InChI 1/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2

InChI_3D 1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,10,7,13,11,12/E:(2,3)(4,5)/rA:25cCCCCCCCCCCNOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s7s8;s10;d7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;-.866,5.5104,0;0,4.0104,0;1,4.0104,0;.866,5.5104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;-1.116,5.0774,0;-.616,5.9434,0;-.5,4.0104,0;1.25,4.4434,0;1.25,3.5774,0;

Duplicates DB08374_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p0.sdf

Formula	C₁₀H₁₂ClNO
MW	197.66
InChIKey	CNNSBPMDYXZFTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.0646
PSA	43.09
MR	53.5324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.92479
PM7_Total_Energy_ev	-2138.45342
PM7_Electronic_Energy_ev	-12209.93099
PM7_Dipole_Debye	3.92365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	218.46
PM7_COSMO_Volue_cubic_ang	244.41
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	9.647
PM7_Global_Hardness_ev	4.8235
PM7_Global_Softness_ev	0.2073183373069348
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.205875
PM7_Electrophilicity_ev	2.5342676738882552
OPENEYE_Name	(3~{S})-3-amino-1-chloro-4-phenyl-butan-2-one
SMILES	c1ccc(cc1)CC(C(=O)CCl)N
Canonical_SMILES	ClCC(=O)[C@H](Cc1ccccc1)N
InChI	1/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2
InChI_3D	1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,10,7,13,11,12/E:(2,3)(4,5)/rA:25cCCCCCCCCCCNOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s7s8;s10;d7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;-.866,5.5104,0;0,4.0104,0;1,4.0104,0;.866,5.5104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;-1.116,5.0774,0;-.616,5.9434,0;-.5,4.0104,0;1.25,4.4434,0;1.25,3.5774,0;
Duplicates	DB08374_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p0.sdf