CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08968_p0 (8592)

Formula C₂₁H₂₄ClN₃O₃

MW 401.89

InChIKey KSNNEUZOAFRTDS-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.8938

PSA 61.88

MR 113.159

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.43421

PM7_Total_Energy_ev -4614.20286

PM7_Electronic_Energy_ev -39123.43306

PM7_Dipole_Debye 6.20935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 395.23

PM7_COSMO_Volue_cubic_ang 481.09

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.4946946474888

OPENEYE_Name ~{N}-[3-chloro-2-[[methyl-(2-morpholino-2-oxo-ethyl)amino]methyl]phenyl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2cccc(c2CN(C)CC(=O)N3CCOCC3)Cl

Canonical_SMILES CN(Cc1c(Cl)cccc1NC(=O)c1ccccc1)CC(=O)N1CCOCC1

InChI 1/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)/f/h23H

InChI_3D 1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)

AuxInfo 1/1/N:19,1,2,3,4,5,6,8,7,15,16,17,18,20,21,9,10,12,11,14,13,28,23,24,22,26,25,27/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;s9;;;;s15;s16;;s10;s14;s14s15s16;s11s13;s19s20s21;d13;d14;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:-6.0734,-3.4858,0;-5.2081,-2.9846,0;-6.0778,-4.4858,0;-.8735,-6.5026,0;-4.3383,-3.4885,0;-5.2081,-4.9898,0;-1.7366,-5.9976,0;-.0015,-6.0026,0;-4.3339,-4.4936,0;-.8645,-4.4975,0;-1.7366,-4.9975,0;.0074,-4.9975,0;-3.4686,-4.9949,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.7306,-1.9975,0;-.8645,-3.4975,0;.0015,-1.9975,0;.8675,-.4975,0;-2.6018,-4.4962,0;-.8645,-2.4975,0;-3.4701,-5.9949,0;1.7335,-1.9975,0;.8675,1.5129,0;.8749,-4.5001,0;-6.5061,-3.2352,0;-5.2081,-2.4846,0;-6.5116,-4.7346,0;-.8757,-7.0026,0;-3.9057,-3.2379,0;-5.2103,-5.4897,0;-2.1704,-6.2463,0;.43,-6.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.4806,-1.5645,0;-1.9806,-2.4305,0;-2.1636,-1.7475,0;-.3645,-3.4975,0;-1.3645,-3.4975,0;-.2485,-1.5645,0;.2515,-2.4305,0;-2.6011,-3.9962,0;

Duplicates DB08968_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p0.sdf

Formula	C₂₁H₂₄ClN₃O₃
MW	401.89
InChIKey	KSNNEUZOAFRTDS-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.8938
PSA	61.88
MR	113.159
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.43421
PM7_Total_Energy_ev	-4614.20286
PM7_Electronic_Energy_ev	-39123.43306
PM7_Dipole_Debye	6.20935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	395.23
PM7_COSMO_Volue_cubic_ang	481.09
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.4946946474888
OPENEYE_Name	~{N}-[3-chloro-2-[[methyl-(2-morpholino-2-oxo-ethyl)amino]methyl]phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cccc(c2CN(C)CC(=O)N3CCOCC3)Cl
Canonical_SMILES	CN(Cc1c(Cl)cccc1NC(=O)c1ccccc1)CC(=O)N1CCOCC1
InChI	1/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)
AuxInfo	1/1/N:19,1,2,3,4,5,6,8,7,15,16,17,18,20,21,9,10,12,11,14,13,28,23,24,22,26,25,27/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;s9;;;;s15;s16;;s10;s14;s14s15s16;s11s13;s19s20s21;d13;d14;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:-6.0734,-3.4858,0;-5.2081,-2.9846,0;-6.0778,-4.4858,0;-.8735,-6.5026,0;-4.3383,-3.4885,0;-5.2081,-4.9898,0;-1.7366,-5.9976,0;-.0015,-6.0026,0;-4.3339,-4.4936,0;-.8645,-4.4975,0;-1.7366,-4.9975,0;.0074,-4.9975,0;-3.4686,-4.9949,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.7306,-1.9975,0;-.8645,-3.4975,0;.0015,-1.9975,0;.8675,-.4975,0;-2.6018,-4.4962,0;-.8645,-2.4975,0;-3.4701,-5.9949,0;1.7335,-1.9975,0;.8675,1.5129,0;.8749,-4.5001,0;-6.5061,-3.2352,0;-5.2081,-2.4846,0;-6.5116,-4.7346,0;-.8757,-7.0026,0;-3.9057,-3.2379,0;-5.2103,-5.4897,0;-2.1704,-6.2463,0;.43,-6.2552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.4806,-1.5645,0;-1.9806,-2.4305,0;-2.1636,-1.7475,0;-.3645,-3.4975,0;-1.3645,-3.4975,0;-.2485,-1.5645,0;.2515,-2.4305,0;-2.6011,-3.9962,0;
Duplicates	DB08968_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08968_p0.sdf