CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06480_p7 (5877)

Formula C₁₈H₂₇ClN₃O₃

MW 368.88

InChIKey ZPMNHBXQOOVQJL-YPNVQKLDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 3.212

PSA 78.02

MR 103.397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.56442

PM7_Total_Energy_ev -4280.83174

PM7_Electronic_Energy_ev -33561.85655

PM7_Dipole_Debye 15.72391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.807

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 394.38

PM7_COSMO_Volue_cubic_ang 438.1

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 10.807

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -7.2455

PM7_Electronigativity_ev 7.2455

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 7.3701067317141655

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

SMILES c1c(c2c(c(c1Cl)N)CCO2)C(=O)NC3CC[NH+](CC3)CCCOC

Canonical_SMILES COCCC[N@@H+]1CC[C@H](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)/p+1/fC18H27ClN3O3/h21-22H/q+1

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)/p+1

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:52nCCCCCCCCCCCCCCCCCCN+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;;-3.2215,5.8343,0;-1.2886,3.54,0;-.6443,2.7752,0;-1.9329,4.3047,0;0,2.0104,0;3.3567,-5.3563,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.1493,-4.3709,0;-2.5772,5.0695,0;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;-3.6039,5.5121,0;-2.8391,6.1564,0;-3.5436,6.2167,0;-1.671,3.2178,0;-.9062,3.8621,0;-.2619,3.0973,0;-1.0267,2.453,0;-2.3153,3.9826,0;-1.5505,4.6269,0;3.1855,-5.826,0;3.8491,-5.2696,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates DB06480_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p7.sdf

Formula	C₁₈H₂₇ClN₃O₃
MW	368.88
InChIKey	ZPMNHBXQOOVQJL-YPNVQKLDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	3.212
PSA	78.02
MR	103.397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.56442
PM7_Total_Energy_ev	-4280.83174
PM7_Electronic_Energy_ev	-33561.85655
PM7_Dipole_Debye	15.72391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.807
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	394.38
PM7_COSMO_Volue_cubic_ang	438.1
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	10.807
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-7.2455
PM7_Electronigativity_ev	7.2455
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	7.3701067317141655
OPENEYE_Name	4-amino-5-chloro-~{N}-[1-(3-methoxypropyl)piperidin-1-ium-4-yl]-2,3-dihydrobenzofuran-7-carboxamide
SMILES	c1c(c2c(c(c1Cl)N)CCO2)C(=O)NC3CC[NH+](CC3)CCCOC
Canonical_SMILES	COCCC[N@@H+]1CC[C@H](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)/p+1/fC18H27ClN3O3/h21-22H/q+1
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)/p+1
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:52nCCCCCCCCCCCCCCCCCCN+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;;-3.2215,5.8343,0;-1.2886,3.54,0;-.6443,2.7752,0;-1.9329,4.3047,0;0,2.0104,0;3.3567,-5.3563,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.1493,-4.3709,0;-2.5772,5.0695,0;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;-3.6039,5.5121,0;-2.8391,6.1564,0;-3.5436,6.2167,0;-1.671,3.2178,0;-.9062,3.8621,0;-.2619,3.0973,0;-1.0267,2.453,0;-2.3153,3.9826,0;-1.5505,4.6269,0;3.1855,-5.826,0;3.8491,-5.2696,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	DB06480_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06480_p7.sdf