CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106435_t0 (6785)

Formula C₂₆H₂₂N₃O₂

MW 408.48

InChIKey VUZLBLDVLYRZEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 4.9189

PSA 48.22

MR 123.545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.68633

PM7_Total_Energy_ev -4630.59834

PM7_Electronic_Energy_ev -40352.15837

PM7_Dipole_Debye 4.15598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.797

PM7_LUMO_Energy_ev -4.859

PM7_COSMO_Area_square_ang 423.63

PM7_COSMO_Volue_cubic_ang 483.02

PM7_Electron_Affinity_ev 4.859

PM7_Ionization_Energy_ev 11.797

PM7_Energy_Gap_ev 6.938

PM7_Global_Hardness_ev 3.469

PM7_Global_Softness_ev 0.28826751225136926

PM7_Chemical_Potential_ev -8.328

PM7_Electronigativity_ev 8.328

PM7_Back_Donation_Energy_ev -0.86725

PM7_Electrophilicity_ev 9.996480830210436

OPENEYE_Name ethyl 4-(3,11-diaza-4-azoniahexacyclo[13.7.1.0^{2,14}.0^{4,12}.0^{5,10}.0^{19,23}]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-11-yl)butanoate

SMILES c1ccc2c(c1)n(c3[n+]2nc-4c(c3)-c5cccc6c5c4ccc6)CCCC(=O)OCC

Canonical_SMILES CCOC(=O)CCCn1c2cc3c(n[n+]2c2c1cccc2)c1c2c3cccc2ccc1

InChI 1/C26H22N3O2/c1-2-31-24(30)14-7-15-28-21-12-3-4-13-22(21)29-23(28)16-20-18-10-5-8-17-9-6-11-19(25(17)18)26(20)27-29/h3-6,8-13,16H,2,7,14-15H2,1H3/q+1

InChI_3D 1S/C26H22N3O2/c1-2-31-24(30)14-7-15-28-21-12-3-4-13-22(21)29-23(28)16-20-18-10-5-8-17-9-6-11-19(25(17)18)26(20)27-29/h3-6,8-13,16H,2,7,14-15H2,1H3/q+1

AuxInfo 1/0/N:22,26,1,2,3,4,24,5,6,7,8,9,10,23,25,11,12,14,15,16,17,18,20,21,13,19,27,28,29,30,31/CRV:29+1/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s3;s4;s1;s2;;s5s6;d12;d7s13;d8s13;d11s14;d9;d10s17;s15s16;s11;;;s21;s23;s24;s22;d19;s17s20s25;s18d20s27;d21;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;-.5,-.866,0;5.4563,-5.2599,0;2.4563,-6.992,0;4.9563,-6.126,0;3.4563,-6.992,0;4.9563,-4.3939,0;1.9563,-6.126,0;1,0,0;0,-1.7321,0;3.3917,-2.6562,0;3.9563,-6.126,0;3.4563,-5.2599,0;3.9563,-4.3939,0;2.4563,-5.2599,0;3.2872,-3.6508,0;1.5,-.866,0;1,-1.7321,0;2.1473,-4.3089,0;2.5827,-2.0685,0;5.4507,1.6026,0;3.3407,3.1988,0;4.7076,.9335,0;3.9644,.2643,0;3.2213,-.4048,0;4.2918,2.8897,0;1.2337,-3.9021,0;2.4781,-1.0739,0;1.1292,-2.9076,0;6.4018,1.2936,0;5.2428,2.5807,0;-.25,.433,0;-1,-.866,0;5.9563,-5.2599,0;2.2063,-7.425,0;5.2063,-6.559,0;3.7063,-7.425,0;5.2063,-3.9609,0;1.4563,-6.126,0;1.25,.433,0;-.25,-2.1651,0;3.8485,-2.4529,0;3.4952,3.6743,0;3.1862,2.7232,0;2.8652,3.3533,0;5.0421,.5619,0;4.373,1.305,0;4.299,-.1072,0;3.6299,.6359,0;3.5559,-.7764,0;2.8867,-.0332,0;4.1373,2.4142,0;4.4463,3.3653,0;

Duplicates CHEMBL106435_t0;CHEMBL106435_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106435_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106435_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106435_t0.sdf

Formula	C₂₆H₂₂N₃O₂
MW	408.48
InChIKey	VUZLBLDVLYRZEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	4.9189
PSA	48.22
MR	123.545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.68633
PM7_Total_Energy_ev	-4630.59834
PM7_Electronic_Energy_ev	-40352.15837
PM7_Dipole_Debye	4.15598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.797
PM7_LUMO_Energy_ev	-4.859
PM7_COSMO_Area_square_ang	423.63
PM7_COSMO_Volue_cubic_ang	483.02
PM7_Electron_Affinity_ev	4.859
PM7_Ionization_Energy_ev	11.797
PM7_Energy_Gap_ev	6.938
PM7_Global_Hardness_ev	3.469
PM7_Global_Softness_ev	0.28826751225136926
PM7_Chemical_Potential_ev	-8.328
PM7_Electronigativity_ev	8.328
PM7_Back_Donation_Energy_ev	-0.86725
PM7_Electrophilicity_ev	9.996480830210436
OPENEYE_Name	ethyl 4-(3,11-diaza-4-azoniahexacyclo[13.7.1.0^{2,14}.0^{4,12}.0^{5,10}.0^{19,23}]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-11-yl)butanoate
SMILES	c1ccc2c(c1)n(c3[n+]2nc-4c(c3)-c5cccc6c5c4ccc6)CCCC(=O)OCC
Canonical_SMILES	CCOC(=O)CCCn1c2cc3c(n[n+]2c2c1cccc2)c1c2c3cccc2ccc1
InChI	1/C26H22N3O2/c1-2-31-24(30)14-7-15-28-21-12-3-4-13-22(21)29-23(28)16-20-18-10-5-8-17-9-6-11-19(25(17)18)26(20)27-29/h3-6,8-13,16H,2,7,14-15H2,1H3/q+1
InChI_3D	1S/C26H22N3O2/c1-2-31-24(30)14-7-15-28-21-12-3-4-13-22(21)29-23(28)16-20-18-10-5-8-17-9-6-11-19(25(17)18)26(20)27-29/h3-6,8-13,16H,2,7,14-15H2,1H3/q+1
AuxInfo	1/0/N:22,26,1,2,3,4,24,5,6,7,8,9,10,23,25,11,12,14,15,16,17,18,20,21,13,19,27,28,29,30,31/CRV:29+1/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s3;s4;s1;s2;;s5s6;d12;d7s13;d8s13;d11s14;d9;d10s17;s15s16;s11;;;s21;s23;s24;s22;d19;s17s20s25;s18d20s27;d21;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;-.5,-.866,0;5.4563,-5.2599,0;2.4563,-6.992,0;4.9563,-6.126,0;3.4563,-6.992,0;4.9563,-4.3939,0;1.9563,-6.126,0;1,0,0;0,-1.7321,0;3.3917,-2.6562,0;3.9563,-6.126,0;3.4563,-5.2599,0;3.9563,-4.3939,0;2.4563,-5.2599,0;3.2872,-3.6508,0;1.5,-.866,0;1,-1.7321,0;2.1473,-4.3089,0;2.5827,-2.0685,0;5.4507,1.6026,0;3.3407,3.1988,0;4.7076,.9335,0;3.9644,.2643,0;3.2213,-.4048,0;4.2918,2.8897,0;1.2337,-3.9021,0;2.4781,-1.0739,0;1.1292,-2.9076,0;6.4018,1.2936,0;5.2428,2.5807,0;-.25,.433,0;-1,-.866,0;5.9563,-5.2599,0;2.2063,-7.425,0;5.2063,-6.559,0;3.7063,-7.425,0;5.2063,-3.9609,0;1.4563,-6.126,0;1.25,.433,0;-.25,-2.1651,0;3.8485,-2.4529,0;3.4952,3.6743,0;3.1862,2.7232,0;2.8652,3.3533,0;5.0421,.5619,0;4.373,1.305,0;4.299,-.1072,0;3.6299,.6359,0;3.5559,-.7764,0;2.8867,-.0332,0;4.1373,2.4142,0;4.4463,3.3653,0;
Duplicates	CHEMBL106435_t0;CHEMBL106435_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106435_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106435_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106435_t0.sdf