CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01233_p0 (1449)

Formula C₁₄H₂₂ClN₃O₂

MW 299.8

InChIKey TTWJBBZEZQICBI-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.9745

PSA 67.59

MR 82.2756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.98328

PM7_Total_Energy_ev -3432.84039

PM7_Electronic_Energy_ev -24516.8285

PM7_Dipole_Debye 5.46499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 333.3

PM7_COSMO_Volue_cubic_ang 369.82

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 2.540004385964912

OPENEYE_Name 4-amino-5-chloro-~{N}-[2-(diethylamino)ethyl]-2-methoxy-benzamide

SMILES c1c(c(cc(c1Cl)N)OC)C(=O)NCCN(CC)CC

Canonical_SMILES CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N)CC

InChI 1/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/f/h17H

InChI_3D 1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

AuxInfo 1/1/N:8,9,10,11,12,13,14,1,2,3,6,4,5,7,20,15,16,17,18,19/E:(1,2)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s8;s9;;s13;s4;s7s13;s11s12s14;d7;s5s10;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;7.5779,-.3872,0;5.8415,-3.3847,0;.866,-1.5,0;6.7112,-.886,0;5.843,-2.3847,0;4.1138,-.3822,0;4.9791,-.8835,0;-1.735,2.0001,0;3.2485,.119,0;5.8444,-1.3847,0;2.3803,-1.3797,0;0,-1,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;7.8273,-.8206,0;7.3285,.0461,0;8.0113,-.1379,0;6.3415,-3.3854,0;5.3415,-3.384,0;5.8408,-3.8847,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;6.9605,-1.3194,0;6.4618,-.4526,0;5.343,-2.384,0;6.343,-2.3854,0;3.8632,-.8149,0;4.3645,.0504,0;4.7285,-1.3161,0;5.2297,-.4508,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.2492,.619,0;

Duplicates DB01233_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01233_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01233_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01233_p0.sdf

Formula	C₁₄H₂₂ClN₃O₂
MW	299.8
InChIKey	TTWJBBZEZQICBI-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.9745
PSA	67.59
MR	82.2756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.98328
PM7_Total_Energy_ev	-3432.84039
PM7_Electronic_Energy_ev	-24516.8285
PM7_Dipole_Debye	5.46499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	333.3
PM7_COSMO_Volue_cubic_ang	369.82
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	2.540004385964912
OPENEYE_Name	4-amino-5-chloro-~{N}-[2-(diethylamino)ethyl]-2-methoxy-benzamide
SMILES	c1c(c(cc(c1Cl)N)OC)C(=O)NCCN(CC)CC
Canonical_SMILES	CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N)CC
InChI	1/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/f/h17H
InChI_3D	1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
AuxInfo	1/1/N:8,9,10,11,12,13,14,1,2,3,6,4,5,7,20,15,16,17,18,19/E:(1,2)(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s8;s9;;s13;s4;s7s13;s11s12s14;d7;s5s10;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;7.5779,-.3872,0;5.8415,-3.3847,0;.866,-1.5,0;6.7112,-.886,0;5.843,-2.3847,0;4.1138,-.3822,0;4.9791,-.8835,0;-1.735,2.0001,0;3.2485,.119,0;5.8444,-1.3847,0;2.3803,-1.3797,0;0,-1,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;7.8273,-.8206,0;7.3285,.0461,0;8.0113,-.1379,0;6.3415,-3.3854,0;5.3415,-3.384,0;5.8408,-3.8847,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;6.9605,-1.3194,0;6.4618,-.4526,0;5.343,-2.384,0;6.343,-2.3854,0;3.8632,-.8149,0;4.3645,.0504,0;4.7285,-1.3161,0;5.2297,-.4508,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.2492,.619,0;
Duplicates	DB01233_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01233_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01233_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01233_p0.sdf