CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13328_p7 (11065)

Formula C₁₃H₂₀ClN₂O

MW 255.77

InChIKey VWYQKFLLGRBICZ-BXEBPAGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 2.0234

PSA 45.71

MR 74.0181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.87458

PM7_Total_Energy_ev -2795.50984

PM7_Electronic_Energy_ev -18461.90299

PM7_Dipole_Debye 10.34802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.078

PM7_LUMO_Energy_ev -4.055

PM7_COSMO_Area_square_ang 302.13

PM7_COSMO_Volue_cubic_ang 324.43

PM7_Electron_Affinity_ev 4.055

PM7_Ionization_Energy_ev 12.078

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -8.0665

PM7_Electronigativity_ev 8.0665

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 8.11023585317213

OPENEYE_Name butyl-[2-(2-chloro-6-methyl-anilino)-2-oxo-ethyl]ammonium

SMILES c1cc(c(c(c1)Cl)NC(=O)C[NH2+]CCCC)C

Canonical_SMILES CCCC[NH2+]CC(=O)Nc1c(C)cccc1Cl

InChI 1/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)/p+1/fC13H20ClN2O/h15-16H/q+1

InChI_3D 1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)/p+1

AuxInfo 1/1/N:9,8,11,12,1,2,3,13,10,4,6,7,5,17,15,14,16/F:m/rA:37nCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;;s7;s9;s11;s12;s5s7;s10s13;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.7328,-.0038,0;.1182,7.8351,0;2.6054,3.4976,0;.6157,6.9676,0;1.1131,6.1001,0;1.6106,5.2326,0;1.735,2.0001,0;2.108,4.3651,0;.8734,3.5027,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.3155,7.5863,0;.552,8.0838,0;-.1305,8.2688,0;3.0392,3.7463,0;2.8542,3.0638,0;1.0494,7.2163,0;.1819,6.7188,0;1.5469,6.3488,0;.6794,5.8514,0;2.0443,5.4813,0;1.1768,4.9839,0;2.1673,1.7489,0;1.6743,4.1164,0;2.5417,4.6138,0;

Duplicates DB13328_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p7.sdf

Formula	C₁₃H₂₀ClN₂O
MW	255.77
InChIKey	VWYQKFLLGRBICZ-BXEBPAGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	2.0234
PSA	45.71
MR	74.0181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.87458
PM7_Total_Energy_ev	-2795.50984
PM7_Electronic_Energy_ev	-18461.90299
PM7_Dipole_Debye	10.34802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.078
PM7_LUMO_Energy_ev	-4.055
PM7_COSMO_Area_square_ang	302.13
PM7_COSMO_Volue_cubic_ang	324.43
PM7_Electron_Affinity_ev	4.055
PM7_Ionization_Energy_ev	12.078
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-8.0665
PM7_Electronigativity_ev	8.0665
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	8.11023585317213
OPENEYE_Name	butyl-[2-(2-chloro-6-methyl-anilino)-2-oxo-ethyl]ammonium
SMILES	c1cc(c(c(c1)Cl)NC(=O)C[NH2+]CCCC)C
Canonical_SMILES	CCCC[NH2+]CC(=O)Nc1c(C)cccc1Cl
InChI	1/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)/p+1/fC13H20ClN2O/h15-16H/q+1
InChI_3D	1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)/p+1
AuxInfo	1/1/N:9,8,11,12,1,2,3,13,10,4,6,7,5,17,15,14,16/F:m/rA:37nCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;;s7;s9;s11;s12;s5s7;s10s13;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;1.7328,-.0038,0;.1182,7.8351,0;2.6054,3.4976,0;.6157,6.9676,0;1.1131,6.1001,0;1.6106,5.2326,0;1.735,2.0001,0;2.108,4.3651,0;.8734,3.5027,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.3155,7.5863,0;.552,8.0838,0;-.1305,8.2688,0;3.0392,3.7463,0;2.8542,3.0638,0;1.0494,7.2163,0;.1819,6.7188,0;1.5469,6.3488,0;.6794,5.8514,0;2.0443,5.4813,0;1.1768,4.9839,0;2.1673,1.7489,0;1.6743,4.1164,0;2.5417,4.6138,0;
Duplicates	DB13328_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13328_p7.sdf