CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3720_p7 (1470)

Formula C₂₃H₃₀ClFN₃O₄

MW 466.96

InChIKey DCSUBABJRXZOMT-USHXDICMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.4823

PSA 87.25

MR 126.516

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.18053

PM7_Total_Energy_ev -5695.65398

PM7_Electronic_Energy_ev -50122.22018

PM7_Dipole_Debye 8.75617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.855

PM7_LUMO_Energy_ev -3.284

PM7_COSMO_Area_square_ang 455.13

PM7_COSMO_Volue_cubic_ang 551.73

PM7_Electron_Affinity_ev 3.284

PM7_Ionization_Energy_ev 10.855

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -7.0695

PM7_Electronigativity_ev 7.0695

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 6.60121915863162

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

SMILES c1cc(ccc1OCCC[NH+]2CCC(C(C2)OC)NC(=O)c3cc(c(cc3OC)N)Cl)F

Canonical_SMILES CO[C@H]1C[N@@H+](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)/p+1/fC23H30ClFN3O4/h27-28H/q+1

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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;-3.0248,8.2916,0;-1.3933,7.7014,0;-2.413,-2.8755,0;-1.7198,-4.7571,0;-1.4227,-3.0477,0;-2.7102,-4.5849,0;-2.7202,6.5835,0;-1.0811,-3.9876,0;-2.0363,8.474,0;-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;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-3.3489,-5.3544,0;-1.1236,-1.3417,0;.2043,-2.4537,0;-.0959,-4.1588,0;-3.0604,5.6431,0;1.8525,.6702,0;-1.6962,9.4143,0;-4.047,-3.472,0;-3.8589,7.2579,0;-1.4136,6.3733,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-3.1753,-5.8233,0;-3.8417,-5.2702,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates ChEBI3720_p7;ChEBI93034_p7;ChEBI95129_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p7.sdf

Formula	C₂₃H₃₀ClFN₃O₄
MW	466.96
InChIKey	DCSUBABJRXZOMT-USHXDICMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.4823
PSA	87.25
MR	126.516
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.18053
PM7_Total_Energy_ev	-5695.65398
PM7_Electronic_Energy_ev	-50122.22018
PM7_Dipole_Debye	8.75617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.855
PM7_LUMO_Energy_ev	-3.284
PM7_COSMO_Area_square_ang	455.13
PM7_COSMO_Volue_cubic_ang	551.73
PM7_Electron_Affinity_ev	3.284
PM7_Ionization_Energy_ev	10.855
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-7.0695
PM7_Electronigativity_ev	7.0695
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	6.60121915863162
OPENEYE_Name	4-amino-5-chloro-~{N}-[(1~{R},3~{S},4~{R})-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-piperidin-1-ium-4-yl]-2-methoxy-benzamide
SMILES	c1cc(ccc1OCCC[NH+]2CCC(C(C2)OC)NC(=O)c3cc(c(cc3OC)N)Cl)F
Canonical_SMILES	CO[C@H]1C[N@@H+](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)/p+1/fC23H30ClFN3O4/h27-28H/q+1
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)/p+1/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:62cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;-3.0248,8.2916,0;-1.3933,7.7014,0;-2.413,-2.8755,0;-1.7198,-4.7571,0;-1.4227,-3.0477,0;-2.7102,-4.5849,0;-2.7202,6.5835,0;-1.0811,-3.9876,0;-2.0363,8.474,0;-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;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-3.3489,-5.3544,0;-1.1236,-1.3417,0;.2043,-2.4537,0;-.0959,-4.1588,0;-3.0604,5.6431,0;1.8525,.6702,0;-1.6962,9.4143,0;-4.047,-3.472,0;-3.8589,7.2579,0;-1.4136,6.3733,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-3.1753,-5.8233,0;-3.8417,-5.2702,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	ChEBI3720_p7;ChEBI93034_p7;ChEBI95129_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3720_p7.sdf