CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11675_s0_p7 (9380)

Formula C₂₁H₂₆ClFN₃O₃

MW 422.91

InChIKey YPELFRMCRYSPKZ-XCXPHNPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

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 2.48

logP 4.215

PSA 78.02

MR 115.376

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.34061

PM7_Total_Energy_ev -5100.90185

PM7_Electronic_Energy_ev -44103.39481

PM7_Dipole_Debye 12.48473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.964

PM7_LUMO_Energy_ev -3.93

PM7_COSMO_Area_square_ang 392.3

PM7_COSMO_Volue_cubic_ang 502.26

PM7_Electron_Affinity_ev 3.93

PM7_Ionization_Energy_ev 10.964

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -7.447

PM7_Electronigativity_ev 7.447

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 7.884249218083594

OPENEYE_Name 4-amino-5-chloro-2-ethoxy-~{N}-[[(2~{S},4~{S})-4-[(4-fluorophenyl)methyl]morpholin-4-ium-2-yl]methyl]benzamide

SMILES c1cc(ccc1C[NH+]2CCOC(C2)CNC(=O)c3cc(c(cc3OCC)N)Cl)F

Canonical_SMILES CCOc1cc(N)c(cc1C(=O)NC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)F)Cl

InChI 1/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)/p+1/fC21H26ClFN3O3/h25-26H/q+1

InChI_3D 1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)/p+1/t16-/m0/s1

AuxInfo 1/1/N:18,21,1,2,3,4,14,16,5,6,20,19,15,8,11,17,7,12,9,10,13,29,28,23,24,22,25,27,26/E:(3,4)(5,6)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s6;d6s7;s3d4;s5d9;s7;;;s14;s15;;s8;s17;s18;s14s15s19;s9;s13s20;d13;s16s17;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s22;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;4.263,-3.2009,0;2.9328,-4.3149,0;5.1573,1.6053,0;6.6946,2.8927,0;4.9852,2.5956,0;2.6331,-2.6058,0;6.8667,1.9023,0;5.7548,3.2343,0;3.9239,-4.1471,0;6.099,1.2536,0;4.0469,2.9414,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.1188,5.5013,0;1.9911,-1.8392,0;2.34,2.6473,0;6.3512,4.8604,0;.8675,-.4975,0;7.8066,1.5607,0;3.2783,2.3016,0;3.8771,3.9268,0;.8675,1.5129,0;5.5836,4.2195,0;4.5659,-4.9138,0;6.2702,.2684,0;3.7884,-1.9603,0;1.7949,-3.6299,0;4.7552,-3.1131,0;2.76,-4.784,0;4.7726,1.286,0;7.078,3.2137,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;7.4393,5.1175,0;6.7984,5.8851,0;7.5027,5.8218,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.5129,3.1165,0;1.8708,2.8202,0;6.0308,5.2442,0;6.6716,4.4766,0;8.1894,1.8823,0;7.8936,1.0684,0;3.3632,1.8088,0;.5465,-.8808,0;

Duplicates DB11675_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p7.sdf

Formula	C₂₁H₂₆ClFN₃O₃
MW	422.91
InChIKey	YPELFRMCRYSPKZ-XCXPHNPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
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	2.48
logP	4.215
PSA	78.02
MR	115.376
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.34061
PM7_Total_Energy_ev	-5100.90185
PM7_Electronic_Energy_ev	-44103.39481
PM7_Dipole_Debye	12.48473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.964
PM7_LUMO_Energy_ev	-3.93
PM7_COSMO_Area_square_ang	392.3
PM7_COSMO_Volue_cubic_ang	502.26
PM7_Electron_Affinity_ev	3.93
PM7_Ionization_Energy_ev	10.964
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-7.447
PM7_Electronigativity_ev	7.447
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	7.884249218083594
OPENEYE_Name	4-amino-5-chloro-2-ethoxy-~{N}-[[(2~{S},4~{S})-4-[(4-fluorophenyl)methyl]morpholin-4-ium-2-yl]methyl]benzamide
SMILES	c1cc(ccc1C[NH+]2CCOC(C2)CNC(=O)c3cc(c(cc3OCC)N)Cl)F
Canonical_SMILES	CCOc1cc(N)c(cc1C(=O)NC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)F)Cl
InChI	1/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)/p+1/fC21H26ClFN3O3/h25-26H/q+1
InChI_3D	1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)/p+1/t16-/m0/s1
AuxInfo	1/1/N:18,21,1,2,3,4,14,16,5,6,20,19,15,8,11,17,7,12,9,10,13,29,28,23,24,22,25,27,26/E:(3,4)(5,6)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s6;d6s7;s3d4;s5d9;s7;;;s14;s15;;s8;s17;s18;s14s15s19;s9;s13s20;d13;s16s17;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s22;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;4.263,-3.2009,0;2.9328,-4.3149,0;5.1573,1.6053,0;6.6946,2.8927,0;4.9852,2.5956,0;2.6331,-2.6058,0;6.8667,1.9023,0;5.7548,3.2343,0;3.9239,-4.1471,0;6.099,1.2536,0;4.0469,2.9414,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.1188,5.5013,0;1.9911,-1.8392,0;2.34,2.6473,0;6.3512,4.8604,0;.8675,-.4975,0;7.8066,1.5607,0;3.2783,2.3016,0;3.8771,3.9268,0;.8675,1.5129,0;5.5836,4.2195,0;4.5659,-4.9138,0;6.2702,.2684,0;3.7884,-1.9603,0;1.7949,-3.6299,0;4.7552,-3.1131,0;2.76,-4.784,0;4.7726,1.286,0;7.078,3.2137,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;7.4393,5.1175,0;6.7984,5.8851,0;7.5027,5.8218,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.5129,3.1165,0;1.8708,2.8202,0;6.0308,5.2442,0;6.6716,4.4766,0;8.1894,1.8823,0;7.8936,1.0684,0;3.3632,1.8088,0;.5465,-.8808,0;
Duplicates	DB11675_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p7.sdf