CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185393_m1 (2527177)

Formula C₂₃H₂₀N₃O₂

MW 370.43

InChIKey XYKDEIYTHIIWIE-LZZQWRHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.063

PSA 65.84

MR 110.32

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.13317

PM7_Total_Energy_ev -4236.5504

PM7_Electronic_Energy_ev -33749.07234

PM7_Dipole_Debye 14.14793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.814

PM7_LUMO_Energy_ev -5.919

PM7_COSMO_Area_square_ang 391.12

PM7_COSMO_Volue_cubic_ang 435.72

PM7_Electron_Affinity_ev 5.919

PM7_Ionization_Energy_ev 11.814

PM7_Energy_Gap_ev 5.895

PM7_Global_Hardness_ev 2.9475

PM7_Global_Softness_ev 0.33927056827820185

PM7_Chemical_Potential_ev -8.8665

PM7_Electronigativity_ev 8.8665

PM7_Back_Donation_Energy_ev -0.736875

PM7_Electrophilicity_ev 13.335847709923664

OPENEYE_Name ~{N}-butyl-20-oxo-3-aza-13-azoniapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene-7-carboxamide

SMILES c1ccc-2c(c1)C(=O)c3[n+]2ccc4c3[nH]c5c4cc(cc5)C(=O)NCCCC

Canonical_SMILES CCCCNC(=O)c1ccc2c(c1)c1cc[n+]3c(c1[nH]2)C(=O)c1c3cccc1

InChI 1/C23H19N3O2/c1-2-3-11-24-23(28)14-8-9-18-17(13-14)15-10-12-26-19-7-5-4-6-16(19)22(27)21(26)20(15)25-18/h4-10,12-13H,2-3,11H2,1H3,(H,24,28)/p+1/fC23H20N3O2/h24-25H/q+1

InChI_3D 1S/C23H19N3O2/c1-2-3-11-24-23(28)14-8-9-18-17(13-14)15-10-12-26-19-7-5-4-6-16(19)22(27)21(26)20(15)25-18/h4-10,12-13H,2-3,11H2,1H3,(H,24,28)/p+1

AuxInfo 1/5/N:20,21,22,1,2,3,6,4,5,7,23,9,8,13,10,12,11,14,16,15,17,18,19,26,24,25,27,28/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7;s8s10;d3;s4d8;s5d11;d10;d6s12;s15;s12s17;s13;;s20;s21;s22;s14s15;s9s16d17;s19s23;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.5,-.866,0;1,0,0;6.157,-4.4733,0;5.848,-3.5223,0;0,-1.7321,0;2.3736,-4.0575,0;4.5097,-5.0086,0;1.5646,-3.4697,0;3.2872,-3.6508,0;4.2007,-4.0575,0;1.5,-.866,0;5.4879,-5.2165,0;4.8698,-3.3144,0;3.3917,-2.6562,0;1,-1.7321,0;2.5827,-2.0685,0;2.4781,-1.0739,0;5.7969,-6.1675,0;8.0111,-10.1797,0;7.7021,-9.2286,0;7.3931,-8.2776,0;7.0841,-7.3265,0;4.3698,-2.4483,0;1.6691,-2.4752,0;6.775,-6.3754,0;3.2213,-.4048,0;5.1278,-6.9107,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;6.6461,-4.5773,0;6.1826,-3.1507,0;-.25,-2.1651,0;2.3214,-4.5548,0;4.1752,-5.3801,0;1.1078,-3.6731,0;8.4866,-10.0252,0;7.5356,-10.3342,0;8.1656,-10.6552,0;7.2266,-9.3831,0;8.1776,-9.0741,0;6.9175,-8.4321,0;7.8686,-8.123,0;6.6085,-7.481,0;7.5596,-7.172,0;4.5732,-1.9916,0;7.1096,-6.0039,0;

Duplicates CHEMBL5185393_m1;CHEMBL5221906

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185393_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185393_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185393_m1.sdf

Formula	C₂₃H₂₀N₃O₂
MW	370.43
InChIKey	XYKDEIYTHIIWIE-LZZQWRHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.063
PSA	65.84
MR	110.32
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.13317
PM7_Total_Energy_ev	-4236.5504
PM7_Electronic_Energy_ev	-33749.07234
PM7_Dipole_Debye	14.14793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.814
PM7_LUMO_Energy_ev	-5.919
PM7_COSMO_Area_square_ang	391.12
PM7_COSMO_Volue_cubic_ang	435.72
PM7_Electron_Affinity_ev	5.919
PM7_Ionization_Energy_ev	11.814
PM7_Energy_Gap_ev	5.895
PM7_Global_Hardness_ev	2.9475
PM7_Global_Softness_ev	0.33927056827820185
PM7_Chemical_Potential_ev	-8.8665
PM7_Electronigativity_ev	8.8665
PM7_Back_Donation_Energy_ev	-0.736875
PM7_Electrophilicity_ev	13.335847709923664
OPENEYE_Name	~{N}-butyl-20-oxo-3-aza-13-azoniapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene-7-carboxamide
SMILES	c1ccc-2c(c1)C(=O)c3[n+]2ccc4c3[nH]c5c4cc(cc5)C(=O)NCCCC
Canonical_SMILES	CCCCNC(=O)c1ccc2c(c1)c1cc[n+]3c(c1[nH]2)C(=O)c1c3cccc1
InChI	1/C23H19N3O2/c1-2-3-11-24-23(28)14-8-9-18-17(13-14)15-10-12-26-19-7-5-4-6-16(19)22(27)21(26)20(15)25-18/h4-10,12-13H,2-3,11H2,1H3,(H,24,28)/p+1/fC23H20N3O2/h24-25H/q+1
InChI_3D	1S/C23H19N3O2/c1-2-3-11-24-23(28)14-8-9-18-17(13-14)15-10-12-26-19-7-5-4-6-16(19)22(27)21(26)20(15)25-18/h4-10,12-13H,2-3,11H2,1H3,(H,24,28)/p+1
AuxInfo	1/5/N:20,21,22,1,2,3,6,4,5,7,23,9,8,13,10,12,11,14,16,15,17,18,19,26,24,25,27,28/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7;s8s10;d3;s4d8;s5d11;d10;d6s12;s15;s12s17;s13;;s20;s21;s22;s14s15;s9s16d17;s19s23;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;-.5,-.866,0;1,0,0;6.157,-4.4733,0;5.848,-3.5223,0;0,-1.7321,0;2.3736,-4.0575,0;4.5097,-5.0086,0;1.5646,-3.4697,0;3.2872,-3.6508,0;4.2007,-4.0575,0;1.5,-.866,0;5.4879,-5.2165,0;4.8698,-3.3144,0;3.3917,-2.6562,0;1,-1.7321,0;2.5827,-2.0685,0;2.4781,-1.0739,0;5.7969,-6.1675,0;8.0111,-10.1797,0;7.7021,-9.2286,0;7.3931,-8.2776,0;7.0841,-7.3265,0;4.3698,-2.4483,0;1.6691,-2.4752,0;6.775,-6.3754,0;3.2213,-.4048,0;5.1278,-6.9107,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;6.6461,-4.5773,0;6.1826,-3.1507,0;-.25,-2.1651,0;2.3214,-4.5548,0;4.1752,-5.3801,0;1.1078,-3.6731,0;8.4866,-10.0252,0;7.5356,-10.3342,0;8.1656,-10.6552,0;7.2266,-9.3831,0;8.1776,-9.0741,0;6.9175,-8.4321,0;7.8686,-8.123,0;6.6085,-7.481,0;7.5596,-7.172,0;4.5732,-1.9916,0;7.1096,-6.0039,0;
Duplicates	CHEMBL5185393_m1;CHEMBL5221906
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185393_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185393_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185393_m1.sdf