CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08374_p7 (7970)

Formula C₁₀H₁₃ClNO

MW 198.67

InChIKey CNNSBPMDYXZFTQ-UDDNTFLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 0.6475

PSA 44.71

MR 54.7901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.12506

PM7_Total_Energy_ev -2145.15163

PM7_Electronic_Energy_ev -12455.6932

PM7_Dipole_Debye 10.89557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.946

PM7_LUMO_Energy_ev -4.625

PM7_COSMO_Area_square_ang 219.44

PM7_COSMO_Volue_cubic_ang 243.65

PM7_Electron_Affinity_ev 4.625

PM7_Ionization_Energy_ev 12.946

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -8.7855

PM7_Electronigativity_ev 8.7855

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 9.275929605816609

OPENEYE_Name [(1~{S})-1-benzyl-3-chloro-2-oxo-propyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)CCl)[NH3+]

Canonical_SMILES ClCC(=O)[C@H](Cc1ccccc1)[NH3+]

InChI 1/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/p+1/fC10H13ClNO/h12H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,13,11,12/E:(2,3)(4,5)/F:m/E:m/rA:26cCCCCCCCCCCN+OClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s7s8;s10;d7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;1.5,4.8764,0;0,4.0104,0;0,5.0104,0;1.5,3.1444,0;2,5.7425,0;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;1.067,5.1264,0;1.933,4.6264,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;

Duplicates DB08374_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p7.sdf

Formula	C₁₀H₁₃ClNO
MW	198.67
InChIKey	CNNSBPMDYXZFTQ-UDDNTFLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	0.6475
PSA	44.71
MR	54.7901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.12506
PM7_Total_Energy_ev	-2145.15163
PM7_Electronic_Energy_ev	-12455.6932
PM7_Dipole_Debye	10.89557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.946
PM7_LUMO_Energy_ev	-4.625
PM7_COSMO_Area_square_ang	219.44
PM7_COSMO_Volue_cubic_ang	243.65
PM7_Electron_Affinity_ev	4.625
PM7_Ionization_Energy_ev	12.946
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-8.7855
PM7_Electronigativity_ev	8.7855
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	9.275929605816609
OPENEYE_Name	[(1~{S})-1-benzyl-3-chloro-2-oxo-propyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)CCl)[NH3+]
Canonical_SMILES	ClCC(=O)[C@H](Cc1ccccc1)[NH3+]
InChI	1/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/p+1/fC10H13ClNO/h12H/q+1
InChI_3D	1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,13,11,12/E:(2,3)(4,5)/F:m/E:m/rA:26cCCCCCCCCCCN+OClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s7s8;s10;d7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;1.5,4.8764,0;0,4.0104,0;0,5.0104,0;1.5,3.1444,0;2,5.7425,0;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;1.067,5.1264,0;1.933,4.6264,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;
Duplicates	DB08374_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08374_p7.sdf