CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06422_p7 (5837)

Formula C₁₄H₂₁ClN₃O₃

MW 314.79

InChIKey OMLDMGPCWMBPAN-ZBYKCBSBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.5526

PSA 90.19

MR 86.03

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.7553

PM7_Total_Energy_ev -3707.92448

PM7_Electronic_Energy_ev -27879.51577

PM7_Dipole_Debye 16.25294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.969

PM7_LUMO_Energy_ev -3.577

PM7_COSMO_Area_square_ang 315.27

PM7_COSMO_Volue_cubic_ang 364.2

PM7_Electron_Affinity_ev 3.577

PM7_Ionization_Energy_ev 10.969

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -7.273

PM7_Electronigativity_ev 7.273

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 7.15591571969697

OPENEYE_Name 4-amino-5-chloro-2-methoxy-~{N}-[(3~{S},4~{R})-3-methoxypiperidin-1-ium-4-yl]benzamide

SMILES c1c(c(cc(c1Cl)N)OC)C(=O)NC2CC[NH2+]CC2OC

Canonical_SMILES CO[C@H]1C[NH2+]CC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N

InChI 1/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/p+1/fC14H21ClN3O3/h17-18H/q+1

InChI_3D 1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/p+1/t11-,13+/m1/s1

AuxInfo 1/1/N:13,14,8,9,1,2,10,3,6,4,11,5,12,7,21,16,15,17,18,19,20/F:m/rA:42cCCCCCCCCCCCCCCN+NNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;s8;;s8;s10s11;;;s9s10;s4;s7s11;d7;s5s13;s12s14;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s17;s15;/rC:-2.413,-2.8755,0;-1.7198,-4.7571,0;-1.4227,-3.0477,0;-2.7102,-4.5849,0;-1.0811,-3.9876,0;-3.0618,-3.6433,0;-.7807,-2.281,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;.2484,-5.0977,0;2.8375,.8429,0;0,2.0104,0;-3.3489,-5.3544,0;-1.1236,-1.3417,0;.2043,-2.4537,0;-.0959,-4.1588,0;1.8525,.6702,0;-4.047,-3.472,0;-2.5838,-2.4056,0;-1.547,-5.2262,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;-.221,-5.2699,0;.7178,-4.9256,0;.4205,-5.5671,0;2.7511,1.3354,0;2.9238,.3504,0;3.3299,.9292,0;-.3221,2.3928,0;-3.1753,-5.8233,0;-3.8417,-5.2702,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates DB06422_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06422_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06422_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06422_p7.sdf

Formula	C₁₄H₂₁ClN₃O₃
MW	314.79
InChIKey	OMLDMGPCWMBPAN-ZBYKCBSBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.5526
PSA	90.19
MR	86.03
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.7553
PM7_Total_Energy_ev	-3707.92448
PM7_Electronic_Energy_ev	-27879.51577
PM7_Dipole_Debye	16.25294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.969
PM7_LUMO_Energy_ev	-3.577
PM7_COSMO_Area_square_ang	315.27
PM7_COSMO_Volue_cubic_ang	364.2
PM7_Electron_Affinity_ev	3.577
PM7_Ionization_Energy_ev	10.969
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-7.273
PM7_Electronigativity_ev	7.273
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	7.15591571969697
OPENEYE_Name	4-amino-5-chloro-2-methoxy-~{N}-[(3~{S},4~{R})-3-methoxypiperidin-1-ium-4-yl]benzamide
SMILES	c1c(c(cc(c1Cl)N)OC)C(=O)NC2CC[NH2+]CC2OC
Canonical_SMILES	CO[C@H]1C[NH2+]CC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N
InChI	1/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/p+1/fC14H21ClN3O3/h17-18H/q+1
InChI_3D	1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/p+1/t11-,13+/m1/s1
AuxInfo	1/1/N:13,14,8,9,1,2,10,3,6,4,11,5,12,7,21,16,15,17,18,19,20/F:m/rA:42cCCCCCCCCCCCCCCN+NNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;s8;;s8;s10s11;;;s9s10;s4;s7s11;d7;s5s13;s12s14;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s17;s15;/rC:-2.413,-2.8755,0;-1.7198,-4.7571,0;-1.4227,-3.0477,0;-2.7102,-4.5849,0;-1.0811,-3.9876,0;-3.0618,-3.6433,0;-.7807,-2.281,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;.2484,-5.0977,0;2.8375,.8429,0;0,2.0104,0;-3.3489,-5.3544,0;-1.1236,-1.3417,0;.2043,-2.4537,0;-.0959,-4.1588,0;1.8525,.6702,0;-4.047,-3.472,0;-2.5838,-2.4056,0;-1.547,-5.2262,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;-.221,-5.2699,0;.7178,-4.9256,0;.4205,-5.5671,0;2.7511,1.3354,0;2.9238,.3504,0;3.3299,.9292,0;-.3221,2.3928,0;-3.1753,-5.8233,0;-3.8417,-5.2702,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	DB06422_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06422_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06422_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06422_p7.sdf