CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195926_p0 (2538674)

Formula C₂₆H₂₆N₄

MW 394.52

InChIKey WJZJVPQEPURVRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.89618

PSA 53.64

MR 123.896

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.46875

PM7_Total_Energy_ev -4287.95517

PM7_Electronic_Energy_ev -39575.96384

PM7_Dipole_Debye 3.9606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 419.18

PM7_COSMO_Volue_cubic_ang 508.49

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 3.63097286061917

OPENEYE_Name 4-[5-[4-(ethylaminomethyl)-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]naphthalene-1-carbonitrile

SMILES C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)CNCC)C

Canonical_SMILES CCNCc1cc(C)c(c(c1)C)c1ncn(c1c1ccc(c2c1cccc2)C#N)C

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

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

AuxInfo 1/0/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)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.3911,-4.4206,0;.4992,2.5426,0;-2.8109,-3.8354,0;-4.3972,-4.5308,0;-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;-5.336,-3.9236,0;-5.4462,-4.9175,0;-5.8881,-4.3655,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.2137,-3.5392,0;-2.4081,-4.1316,0;-4.4523,-5.0278,0;-4.3421,-4.0339,0;-3.2025,-5.099,0;

Duplicates CHEMBL5195926_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p0.sdf

Formula	C₂₆H₂₆N₄
MW	394.52
InChIKey	WJZJVPQEPURVRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.89618
PSA	53.64
MR	123.896
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.46875
PM7_Total_Energy_ev	-4287.95517
PM7_Electronic_Energy_ev	-39575.96384
PM7_Dipole_Debye	3.9606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	419.18
PM7_COSMO_Volue_cubic_ang	508.49
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	3.63097286061917
OPENEYE_Name	4-[5-[4-(ethylaminomethyl)-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]naphthalene-1-carbonitrile
SMILES	C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)CNCC)C
Canonical_SMILES	CCNCc1cc(C)c(c(c1)C)c1ncn(c1c1ccc(c2c1cccc2)C#N)C
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
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
AuxInfo	1/0/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)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.3911,-4.4206,0;.4992,2.5426,0;-2.8109,-3.8354,0;-4.3972,-4.5308,0;-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;-5.336,-3.9236,0;-5.4462,-4.9175,0;-5.8881,-4.3655,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.2137,-3.5392,0;-2.4081,-4.1316,0;-4.4523,-5.0278,0;-4.3421,-4.0339,0;-3.2025,-5.099,0;
Duplicates	CHEMBL5195926_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195926_p0.sdf