CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06480_p0 (5876)

Formula C₁₈H₂₆ClN₃O₃

MW 367.87

InChIKey ZPMNHBXQOOVQJL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.9978

PSA 76.82

MR 102.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.33903

PM7_Total_Energy_ev -4273.36186

PM7_Electronic_Energy_ev -33113.17558

PM7_Dipole_Debye 4.68566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 394.57

PM7_COSMO_Volue_cubic_ang 435.12

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.423657825567503

OPENEYE_Name 4-amino-5-chloro-~{N}-[1-(3-methoxypropyl)-4-piperidyl]-2,3-dihydrobenzofuran-7-carboxamide

SMILES c1c(c2c(c(c1Cl)N)CCO2)C(=O)NC3CCN(CC3)CCCOC

Canonical_SMILES COCCCN1CCC(CC1)NC(=O)c1cc(Cl)c(c2c1OCC2)N

InChI 1/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)

AuxInfo 1/1/N:15,16,9,10,8,17,11,12,18,13,1,14,3,2,6,4,5,7,25,20,21,19,22,24,23/E:(3,4)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2d3;s1d4;s2;s3;;;s9;s10;s8;s9s10;;;s16;s16;s11s12s17;s4;s7s14;d7;s5s13;s15s18;s6;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;/rC:2.4143,-2.8799,0;1.4227,-3.0477,0;1.7299,-4.7665,0;2.7142,-4.5899,0;1.0834,-3.9945,0;3.0601,-3.651,0;.7807,-2.281,0;1.1955,-5.6201,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2185,-5.3755,0;;-3,4.0104,0;0,4.0104,0;0,3.0104,0;-1,4.0104,0;0,2.0104,0;3.3567,-5.3563,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.1493,-4.3709,0;-2,4.0104,0;4.0453,-3.4797,0;2.5872,-2.4107,0;1.024,-6.0898,0;1.6447,-5.8397,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.2812,-5.3575,0;.1484,-5.8706,0;-.321,-.3833,0;-3,3.5104,0;-3,4.5104,0;-3.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1,3.5104,0;-1,4.5104,0;3.1855,-5.826,0;3.8491,-5.2696,0;1.6161,-1.2553,0;

Duplicates DB06480_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p0.sdf

Formula	C₁₈H₂₆ClN₃O₃
MW	367.87
InChIKey	ZPMNHBXQOOVQJL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.9978
PSA	76.82
MR	102.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.33903
PM7_Total_Energy_ev	-4273.36186
PM7_Electronic_Energy_ev	-33113.17558
PM7_Dipole_Debye	4.68566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	394.57
PM7_COSMO_Volue_cubic_ang	435.12
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.423657825567503
OPENEYE_Name	4-amino-5-chloro-~{N}-[1-(3-methoxypropyl)-4-piperidyl]-2,3-dihydrobenzofuran-7-carboxamide
SMILES	c1c(c2c(c(c1Cl)N)CCO2)C(=O)NC3CCN(CC3)CCCOC
Canonical_SMILES	COCCCN1CCC(CC1)NC(=O)c1cc(Cl)c(c2c1OCC2)N
InChI	1/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)
AuxInfo	1/1/N:15,16,9,10,8,17,11,12,18,13,1,14,3,2,6,4,5,7,25,20,21,19,22,24,23/E:(3,4)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2d3;s1d4;s2;s3;;;s9;s10;s8;s9s10;;;s16;s16;s11s12s17;s4;s7s14;d7;s5s13;s15s18;s6;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;/rC:2.4143,-2.8799,0;1.4227,-3.0477,0;1.7299,-4.7665,0;2.7142,-4.5899,0;1.0834,-3.9945,0;3.0601,-3.651,0;.7807,-2.281,0;1.1955,-5.6201,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2185,-5.3755,0;;-3,4.0104,0;0,4.0104,0;0,3.0104,0;-1,4.0104,0;0,2.0104,0;3.3567,-5.3563,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.1493,-4.3709,0;-2,4.0104,0;4.0453,-3.4797,0;2.5872,-2.4107,0;1.024,-6.0898,0;1.6447,-5.8397,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.2812,-5.3575,0;.1484,-5.8706,0;-.321,-.3833,0;-3,3.5104,0;-3,4.5104,0;-3.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1,3.5104,0;-1,4.5104,0;3.1855,-5.826,0;3.8491,-5.2696,0;1.6161,-1.2553,0;
Duplicates	DB06480_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p0.sdf