CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3720_p0 (1469)

Formula C₂₃H₂₉ClFN₃O₄

MW 465.95

InChIKey DCSUBABJRXZOMT-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.2681

PSA 86.05

MR 125.554

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.53632

PM7_Total_Energy_ev -5688.17862

PM7_Electronic_Energy_ev -48571.37109

PM7_Dipole_Debye 7.53949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 458.67

PM7_COSMO_Volue_cubic_ang 547.14

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.586984769775679

OPENEYE_Name 4-amino-5-chloro-~{N}-[(1~{R},3~{S},4~{R})-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide

SMILES c1cc(ccc1OCCCN2CCC(C(C2)OC)NC(=O)c3cc(c(cc3OC)N)Cl)F

Canonical_SMILES CO[C@H]1CN(CCCOc2ccc(cc2)F)CC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N

InChI 1/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/f/h27H

InChI_3D 1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1

AuxInfo 1/1/N:19,20,21,3,4,1,2,14,22,15,23,5,6,16,11,9,7,12,8,17,10,18,13,32,31,25,26,24,27,28,30,29/E:(4,5)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;d6s7;s3d4;s5d8;s7;;s14;;s14;s16s17;;;;s21;s21;s15s16s22;s8;s13s17;d13;s10s19;s9s23;s18s20;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;/rC:.8631,7.5104,0;1.7306,6.0079,0;1.7337,8.013,0;2.6012,6.5105,0;-2.413,-2.8755,0;-1.7198,-4.7571,0;-1.4227,-3.0477,0;-2.7102,-4.5849,0;.866,6.5104,0;-1.0811,-3.9876,0;2.6071,7.5156,0;-3.0618,-3.6433,0;-.7807,-2.281,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;.2484,-5.0977,0;2.8375,.8429,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;-3.3489,-5.3544,0;-1.1236,-1.3417,0;.2043,-2.4537,0;-.0959,-4.1588,0;0,6.0104,0;1.8525,.6702,0;3.4731,8.0156,0;-4.047,-3.472,0;.4297,7.7598,0;1.7299,5.5079,0;1.7322,8.513,0;3.0334,6.2592,0;-2.5838,-2.4056,0;-1.547,-5.2262,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;-.221,-5.2699,0;.7178,-4.9256,0;.4205,-5.5671,0;2.7511,1.3354,0;2.9238,.3504,0;3.3299,.9292,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-3.1753,-5.8233,0;-3.8417,-5.2702,0;-1.6161,-1.2553,0;

Duplicates ChEBI3720_p0;ChEBI93034_p0;ChEBI95129_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p0.sdf

Formula	C₂₃H₂₉ClFN₃O₄
MW	465.95
InChIKey	DCSUBABJRXZOMT-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.2681
PSA	86.05
MR	125.554
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.53632
PM7_Total_Energy_ev	-5688.17862
PM7_Electronic_Energy_ev	-48571.37109
PM7_Dipole_Debye	7.53949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	458.67
PM7_COSMO_Volue_cubic_ang	547.14
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.586984769775679
OPENEYE_Name	4-amino-5-chloro-~{N}-[(1~{R},3~{S},4~{R})-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidyl]-2-methoxy-benzamide
SMILES	c1cc(ccc1OCCCN2CCC(C(C2)OC)NC(=O)c3cc(c(cc3OC)N)Cl)F
Canonical_SMILES	CO[C@H]1CN(CCCOc2ccc(cc2)F)CC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N
InChI	1/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/f/h27H
InChI_3D	1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1
AuxInfo	1/1/N:19,20,21,3,4,1,2,14,22,15,23,5,6,16,11,9,7,12,8,17,10,18,13,32,31,25,26,24,27,28,30,29/E:(4,5)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;d6s7;s3d4;s5d8;s7;;s14;;s14;s16s17;;;;s21;s21;s15s16s22;s8;s13s17;d13;s10s19;s9s23;s18s20;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;/rC:.8631,7.5104,0;1.7306,6.0079,0;1.7337,8.013,0;2.6012,6.5105,0;-2.413,-2.8755,0;-1.7198,-4.7571,0;-1.4227,-3.0477,0;-2.7102,-4.5849,0;.866,6.5104,0;-1.0811,-3.9876,0;2.6071,7.5156,0;-3.0618,-3.6433,0;-.7807,-2.281,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;.2484,-5.0977,0;2.8375,.8429,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;-3.3489,-5.3544,0;-1.1236,-1.3417,0;.2043,-2.4537,0;-.0959,-4.1588,0;0,6.0104,0;1.8525,.6702,0;3.4731,8.0156,0;-4.047,-3.472,0;.4297,7.7598,0;1.7299,5.5079,0;1.7322,8.513,0;3.0334,6.2592,0;-2.5838,-2.4056,0;-1.547,-5.2262,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;-.221,-5.2699,0;.7178,-4.9256,0;.4205,-5.5671,0;2.7511,1.3354,0;2.9238,.3504,0;3.3299,.9292,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-3.1753,-5.8233,0;-3.8417,-5.2702,0;-1.6161,-1.2553,0;
Duplicates	ChEBI3720_p0;ChEBI93034_p0;ChEBI95129_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p0.sdf