CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195926_p7 (2538675)

Formula C₂₆H₂₇N₄

MW 395.53

InChIKey WJZJVPQEPURVRX-DLLRXBETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 4.47908

PSA 58.22

MR 125.153

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.89243

PM7_Total_Energy_ev -4295.44551

PM7_Electronic_Energy_ev -40064.96448

PM7_Dipole_Debye 15.99428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.098

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 423.73

PM7_COSMO_Volue_cubic_ang 513.01

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 11.098

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -7.4185

PM7_Electronigativity_ev 7.4185

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 7.478481077592064

OPENEYE_Name [4-[5-(4-cyano-1-naphthyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methyl-ethyl-ammonium

SMILES C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)C[NH2+]CC)C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)C[NH2+]CC

InChI 1/C26H26N4/c1-5-28-15-19-12-17(2)24(18(3)13-19)25-26(30(4)16-29-25)23-11-10-20(14-27)21-8-6-7-9-22(21)23/h6-13,16,28H,5,15H2,1-4H3/p+1/fC26H27N4/h28H/q+1

InChI_3D 1S/C26H26N4/c1-5-28-15-19-12-17(2)24(18(3)13-19)25-26(30(4)16-29-25)23-11-10-20(14-27)21-8-6-7-9-22(21)23/h6-13,16,28H,5,15H2,1-4H3/p+1

AuxInfo 1/1/N:23,21,22,24,26,2,3,5,6,4,7,8,9,1,25,10,17,18,16,11,12,13,14,15,19,20,27,30,28,29/E:(2,3)(12,13)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s9;s8d15;d9s15;s15;s14d19;s17;s18;;;s16;s23;t1;d10s19;s10s20s24;s25s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s30;/rC:-4.8336,2.4268,0;-2.5989,4.4347,0;-1.6431,4.1218,0;-3.6781,1.1318,0;-3.3421,3.7648,0;-1.4306,3.1389,0;-2.722,.82,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.8833,2.1155,0;-3.1395,2.7839,0;-2.1833,2.4721,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;-4.5881,-6.2523,0;.4992,2.5426,0;-2.8109,-3.8354,0;-3.9957,-5.4467,0;-5.7839,2.7381,0;1.0014,0,0;.5007,1.5426,0;-3.4033,-4.641,0;-2.7024,4.9239,0;-1.2718,4.4566,0;-4.0505,.7981,0;-3.8172,3.9206,0;-.9555,2.9833,0;-2.619,.3308,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;1.7888,1.1058,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-4.1853,-6.5485,0;-4.9909,-5.9561,0;-4.8843,-6.6551,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-2.4081,-4.1316,0;-3.2137,-3.5392,0;-4.3985,-5.1505,0;-3.5929,-5.7429,0;-3.0005,-4.9372,0;-3.8061,-4.3448,0;

Duplicates CHEMBL5195926_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p7.sdf

Formula	C₂₆H₂₇N₄
MW	395.53
InChIKey	WJZJVPQEPURVRX-DLLRXBETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	4.47908
PSA	58.22
MR	125.153
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.89243
PM7_Total_Energy_ev	-4295.44551
PM7_Electronic_Energy_ev	-40064.96448
PM7_Dipole_Debye	15.99428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.098
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	423.73
PM7_COSMO_Volue_cubic_ang	513.01
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	11.098
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-7.4185
PM7_Electronigativity_ev	7.4185
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	7.478481077592064
OPENEYE_Name	[4-[5-(4-cyano-1-naphthyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methyl-ethyl-ammonium
SMILES	C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)C[NH2+]CC)C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)C[NH2+]CC
InChI	1/C26H26N4/c1-5-28-15-19-12-17(2)24(18(3)13-19)25-26(30(4)16-29-25)23-11-10-20(14-27)21-8-6-7-9-22(21)23/h6-13,16,28H,5,15H2,1-4H3/p+1/fC26H27N4/h28H/q+1
InChI_3D	1S/C26H26N4/c1-5-28-15-19-12-17(2)24(18(3)13-19)25-26(30(4)16-29-25)23-11-10-20(14-27)21-8-6-7-9-22(21)23/h6-13,16,28H,5,15H2,1-4H3/p+1
AuxInfo	1/1/N:23,21,22,24,26,2,3,5,6,4,7,8,9,1,25,10,17,18,16,11,12,13,14,15,19,20,27,30,28,29/E:(2,3)(12,13)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s9;s8d15;d9s15;s15;s14d19;s17;s18;;;s16;s23;t1;d10s19;s10s20s24;s25s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s30;/rC:-4.8336,2.4268,0;-2.5989,4.4347,0;-1.6431,4.1218,0;-3.6781,1.1318,0;-3.3421,3.7648,0;-1.4306,3.1389,0;-2.722,.82,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.8833,2.1155,0;-3.1395,2.7839,0;-2.1833,2.4721,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;-4.5881,-6.2523,0;.4992,2.5426,0;-2.8109,-3.8354,0;-3.9957,-5.4467,0;-5.7839,2.7381,0;1.0014,0,0;.5007,1.5426,0;-3.4033,-4.641,0;-2.7024,4.9239,0;-1.2718,4.4566,0;-4.0505,.7981,0;-3.8172,3.9206,0;-.9555,2.9833,0;-2.619,.3308,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;1.7888,1.1058,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-4.1853,-6.5485,0;-4.9909,-5.9561,0;-4.8843,-6.6551,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-2.4081,-4.1316,0;-3.2137,-3.5392,0;-4.3985,-5.1505,0;-3.5929,-5.7429,0;-3.0005,-4.9372,0;-3.8061,-4.3448,0;
Duplicates	CHEMBL5195926_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p7.sdf