CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105954_p7 (6224)

Formula C₂₆H₂₄N₃O₂

MW 410.49

InChIKey FFFAVVFHLJSPNS-RXUBSIPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.38148

PSA 59.46

MR 126.075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.95828

PM7_Total_Energy_ev -4657.61253

PM7_Electronic_Energy_ev -40876.79283

PM7_Dipole_Debye 24.61553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.038

PM7_LUMO_Energy_ev -4.524

PM7_COSMO_Area_square_ang 430.3

PM7_COSMO_Volue_cubic_ang 505.51

PM7_Electron_Affinity_ev 4.524

PM7_Ionization_Energy_ev 11.038

PM7_Energy_Gap_ev 6.514

PM7_Global_Hardness_ev 3.257

PM7_Global_Softness_ev 0.30703101013202333

PM7_Chemical_Potential_ev -7.781

PM7_Electronigativity_ev 7.781

PM7_Back_Donation_Energy_ev -0.81425

PM7_Electrophilicity_ev 9.294436751611913

OPENEYE_Name 4-[1-(2-morpholin-4-ium-4-ylethyl)indole-3-carbonyl]naphthalene-1-carbonitrile

SMILES C(#N)c1ccc(c2c1cccc2)C(=O)c3cn(c4c3cccc4)CC[NH+]5CCOCC5

Canonical_SMILES N#Cc1ccc(c2c1cccc2)C(=O)c1cn(c2c1cccc2)CC[NH+]1CCOCC1

InChI 1/C26H23N3O2/c27-17-19-9-10-23(21-6-2-1-5-20(19)21)26(30)24-18-29(25-8-4-3-7-22(24)25)12-11-28-13-15-31-16-14-28/h1-10,18H,11-16H2/p+1/fC26H24N3O2/h28H/q+1

InChI_3D 1S/C26H23N3O2/c27-17-19-9-10-23(21-6-2-1-5-20(19)21)26(30)24-18-29(25-8-4-3-7-22(24)25)12-11-28-13-15-31-16-14-28/h1-10,18H,11-16H2/p+1

AuxInfo 1/1/N:2,3,4,5,7,8,9,11,6,10,26,25,21,22,23,24,1,12,13,14,15,16,17,18,19,20,27,29,28,30,31/E:(13,14)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;s3;s4;s6;s5;;s1d6;d7s13;d8s14;d9;d10s15;d12s16;d11s16;s17s18;;;s21;s22;;s25;t1;s12s19s25;s21s22s26;d20;s23s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:6.9252,-2.1032,0;4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.581,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.9477,-1.8925,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;3.0028,2.268,0;3.3118,3.219,0;7.9028,-2.3139,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3573,4.952,0;

Duplicates CHEMBL105954_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p7.sdf

Formula	C₂₆H₂₄N₃O₂
MW	410.49
InChIKey	FFFAVVFHLJSPNS-RXUBSIPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.38148
PSA	59.46
MR	126.075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.95828
PM7_Total_Energy_ev	-4657.61253
PM7_Electronic_Energy_ev	-40876.79283
PM7_Dipole_Debye	24.61553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.038
PM7_LUMO_Energy_ev	-4.524
PM7_COSMO_Area_square_ang	430.3
PM7_COSMO_Volue_cubic_ang	505.51
PM7_Electron_Affinity_ev	4.524
PM7_Ionization_Energy_ev	11.038
PM7_Energy_Gap_ev	6.514
PM7_Global_Hardness_ev	3.257
PM7_Global_Softness_ev	0.30703101013202333
PM7_Chemical_Potential_ev	-7.781
PM7_Electronigativity_ev	7.781
PM7_Back_Donation_Energy_ev	-0.81425
PM7_Electrophilicity_ev	9.294436751611913
OPENEYE_Name	4-[1-(2-morpholin-4-ium-4-ylethyl)indole-3-carbonyl]naphthalene-1-carbonitrile
SMILES	C(#N)c1ccc(c2c1cccc2)C(=O)c3cn(c4c3cccc4)CC[NH+]5CCOCC5
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)C(=O)c1cn(c2c1cccc2)CC[NH+]1CCOCC1
InChI	1/C26H23N3O2/c27-17-19-9-10-23(21-6-2-1-5-20(19)21)26(30)24-18-29(25-8-4-3-7-22(24)25)12-11-28-13-15-31-16-14-28/h1-10,18H,11-16H2/p+1/fC26H24N3O2/h28H/q+1
InChI_3D	1S/C26H23N3O2/c27-17-19-9-10-23(21-6-2-1-5-20(19)21)26(30)24-18-29(25-8-4-3-7-22(24)25)12-11-28-13-15-31-16-14-28/h1-10,18H,11-16H2/p+1
AuxInfo	1/1/N:2,3,4,5,7,8,9,11,6,10,26,25,21,22,23,24,1,12,13,14,15,16,17,18,19,20,27,29,28,30,31/E:(13,14)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;s3;s4;s6;s5;;s1d6;d7s13;d8s14;d9;d10s15;d12s16;d11s16;s17s18;;;s21;s22;;s25;t1;s12s19s25;s21s22s26;d20;s23s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:6.9252,-2.1032,0;4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.581,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;4.6578,-.725,0;.868,1.5138,0;3.2858,.5023,0;5.9477,-1.8925,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;3.0028,2.268,0;3.3118,3.219,0;7.9028,-2.3139,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3573,4.952,0;
Duplicates	CHEMBL105954_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105954_p7.sdf