CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11675_s0_p0 (9379)

Formula C₂₁H₂₅ClFN₃O₃

MW 421.9

InChIKey YPELFRMCRYSPKZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

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 2.48

logP 4.0008

PSA 76.82

MR 114.414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.70828

PM7_Total_Energy_ev -5093.5421

PM7_Electronic_Energy_ev -43609.66594

PM7_Dipole_Debye 3.09012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 394.15

PM7_COSMO_Volue_cubic_ang 503.96

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.4585690169689878

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

SMILES c1cc(ccc1CN2CCOC(C2)CNC(=O)c3cc(c(cc3OCC)N)Cl)F

Canonical_SMILES CCOc1cc(N)c(cc1C(=O)NC[C@@H]1OCCN(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)/f/h25H

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)/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:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.735,-2.995,0;0,-2.995,0;1.735,-4.0002,0;0,-4.0002,0;5.1573,1.6053,0;6.6946,2.8927,0;4.9852,2.5956,0;.8675,-2.4975,0;6.8667,1.9023,0;5.7548,3.2343,0;.8675,-4.5079,0;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;.8675,-1.4975,0;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;.8675,-5.5079,0;6.2702,.2684,0;2.1677,-2.7444,0;-.4326,-2.7444,0;2.1688,-4.2489,0;-.4337,-4.2489,0;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;.3675,-1.4975,0;1.3675,-1.4975,0;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;

Duplicates DB11675_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p0.sdf

Formula	C₂₁H₂₅ClFN₃O₃
MW	421.9
InChIKey	YPELFRMCRYSPKZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
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	2.48
logP	4.0008
PSA	76.82
MR	114.414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.70828
PM7_Total_Energy_ev	-5093.5421
PM7_Electronic_Energy_ev	-43609.66594
PM7_Dipole_Debye	3.09012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	394.15
PM7_COSMO_Volue_cubic_ang	503.96
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.4585690169689878
OPENEYE_Name	4-amino-5-chloro-2-ethoxy-~{N}-[[(2~{S},4~{S})-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide
SMILES	c1cc(ccc1CN2CCOC(C2)CNC(=O)c3cc(c(cc3OCC)N)Cl)F
Canonical_SMILES	CCOc1cc(N)c(cc1C(=O)NC[C@@H]1OCCN(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)/f/h25H
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)/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:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.735,-2.995,0;0,-2.995,0;1.735,-4.0002,0;0,-4.0002,0;5.1573,1.6053,0;6.6946,2.8927,0;4.9852,2.5956,0;.8675,-2.4975,0;6.8667,1.9023,0;5.7548,3.2343,0;.8675,-4.5079,0;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;.8675,-1.4975,0;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;.8675,-5.5079,0;6.2702,.2684,0;2.1677,-2.7444,0;-.4326,-2.7444,0;2.1688,-4.2489,0;-.4337,-4.2489,0;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;.3675,-1.4975,0;1.3675,-1.4975,0;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;
Duplicates	DB11675_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11675_s0_p0.sdf