CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185995_p7 (2527815)

Formula C₂₅H₃₀N₄O₂

MW 418.54

InChIKey RXVZFZXQJFFOPA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 4.7256

PSA 72.45

MR 127.422

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.36186

PM7_Total_Energy_ev -4807.67663

PM7_Electronic_Energy_ev -38969.0179

PM7_Dipole_Debye 18.0122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -1.916

PM7_COSMO_Area_square_ang 475.31

PM7_COSMO_Volue_cubic_ang 523.33

PM7_Electron_Affinity_ev 1.916

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 6.518

PM7_Global_Hardness_ev 3.259

PM7_Global_Softness_ev 0.3068425897514575

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -0.81475

PM7_Electrophilicity_ev 4.108718165081314

OPENEYE_Name 1-[[4-[4-(4-hexylphenyl)triazol-1-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate

SMILES c1cc(ccc1c2cn(nn2)c3ccc(cc3)C[NH+]4CC(C4)C(=O)[O-])CCCCCC

Canonical_SMILES CCCCCCc1ccc(cc1)c1nnn(c1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)O

InChI 1/C25H30N4O2/c1-2-3-4-5-6-19-7-11-21(12-8-19)24-18-29(27-26-24)23-13-9-20(10-14-23)15-28-16-22(17-28)25(30)31/h7-14,18,22H,2-6,15-17H2,1H3,(H,30,31)/f/h28H

InChI_3D 1S/C25H30N4O2/c1-2-3-4-5-6-19-7-11-21(12-8-19)24-18-29(27-26-24)23-13-9-20(10-14-23)15-28-16-22(17-28)25(30)31/h7-14,18,22H,2-6,15-17H2,1H3,(H,30,31)/p+1

AuxInfo 1/1/N:19,22,24,25,23,20,3,4,5,6,1,2,7,8,21,16,17,9,11,12,10,18,13,14,15,26,27,29,28,30,31/E:(7,8)(9,10)(11,12)(13,14)(16,17)(30,31)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s15s16s17;;s11;s12;s19;s20;s22;s23s24;s14;d26;s9s13s27;s16s17s21;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-1.2765,-1.6513,0;.1259,-2.673,0;-1.8684,-2.4638,0;-.4661,-3.4854,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.2823,-1.76,0;-1.4662,-3.3849,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;1.7953,8.3526,0;1.7984,6.3527,0;.797,7.3511,0;1.7969,7.3526,0;-6.5379,-1.8551,0;-2.4966,-4.7994,0;.8012,4.6012,0;-5.7296,-2.444,0;-3.3049,-4.2105,0;-4.9214,-3.0328,0;-4.1131,-3.6217,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7985,6.3512,0;2.6606,8.854,0;.9286,8.8513,0;-1.4786,-1.194,0;.6231,-2.7252,0;-2.3654,-2.4094,0;-.2619,-3.9419,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;2.2984,6.3535,0;1.7992,5.8527,0;.297,7.3503,0;.7962,7.8511,0;2.2969,7.3534,0;-6.2434,-1.451,0;-6.8323,-2.2593,0;-6.942,-1.5607,0;-2.0925,-5.0938,0;-2.7911,-5.2035,0;.3012,4.6004,0;1.3012,4.602,0;-6.024,-2.8481,0;-5.4352,-2.0399,0;-3.0105,-3.8064,0;-3.5993,-4.6146,0;-5.2158,-3.437,0;-4.627,-2.6287,0;-3.8187,-3.2176,0;-4.4076,-4.0258,0;.2985,6.3504,0;

Duplicates CHEMBL5185995_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p7.sdf

Formula	C₂₅H₃₀N₄O₂
MW	418.54
InChIKey	RXVZFZXQJFFOPA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	4.7256
PSA	72.45
MR	127.422
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.36186
PM7_Total_Energy_ev	-4807.67663
PM7_Electronic_Energy_ev	-38969.0179
PM7_Dipole_Debye	18.0122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-1.916
PM7_COSMO_Area_square_ang	475.31
PM7_COSMO_Volue_cubic_ang	523.33
PM7_Electron_Affinity_ev	1.916
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	6.518
PM7_Global_Hardness_ev	3.259
PM7_Global_Softness_ev	0.3068425897514575
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-0.81475
PM7_Electrophilicity_ev	4.108718165081314
OPENEYE_Name	1-[[4-[4-(4-hexylphenyl)triazol-1-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1c2cn(nn2)c3ccc(cc3)C[NH+]4CC(C4)C(=O)[O-])CCCCCC
Canonical_SMILES	CCCCCCc1ccc(cc1)c1nnn(c1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)O
InChI	1/C25H30N4O2/c1-2-3-4-5-6-19-7-11-21(12-8-19)24-18-29(27-26-24)23-13-9-20(10-14-23)15-28-16-22(17-28)25(30)31/h7-14,18,22H,2-6,15-17H2,1H3,(H,30,31)/f/h28H
InChI_3D	1S/C25H30N4O2/c1-2-3-4-5-6-19-7-11-21(12-8-19)24-18-29(27-26-24)23-13-9-20(10-14-23)15-28-16-22(17-28)25(30)31/h7-14,18,22H,2-6,15-17H2,1H3,(H,30,31)/p+1
AuxInfo	1/1/N:19,22,24,25,23,20,3,4,5,6,1,2,7,8,21,16,17,9,11,12,10,18,13,14,15,26,27,29,28,30,31/E:(7,8)(9,10)(11,12)(13,14)(16,17)(30,31)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s15s16s17;;s11;s12;s19;s20;s22;s23s24;s14;d26;s9s13s27;s16s17s21;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-1.2765,-1.6513,0;.1259,-2.673,0;-1.8684,-2.4638,0;-.4661,-3.4854,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.2823,-1.76,0;-1.4662,-3.3849,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;1.7953,8.3526,0;1.7984,6.3527,0;.797,7.3511,0;1.7969,7.3526,0;-6.5379,-1.8551,0;-2.4966,-4.7994,0;.8012,4.6012,0;-5.7296,-2.444,0;-3.3049,-4.2105,0;-4.9214,-3.0328,0;-4.1131,-3.6217,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7985,6.3512,0;2.6606,8.854,0;.9286,8.8513,0;-1.4786,-1.194,0;.6231,-2.7252,0;-2.3654,-2.4094,0;-.2619,-3.9419,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;2.2984,6.3535,0;1.7992,5.8527,0;.297,7.3503,0;.7962,7.8511,0;2.2969,7.3534,0;-6.2434,-1.451,0;-6.8323,-2.2593,0;-6.942,-1.5607,0;-2.0925,-5.0938,0;-2.7911,-5.2035,0;.3012,4.6004,0;1.3012,4.602,0;-6.024,-2.8481,0;-5.4352,-2.0399,0;-3.0105,-3.8064,0;-3.5993,-4.6146,0;-5.2158,-3.437,0;-4.627,-2.6287,0;-3.8187,-3.2176,0;-4.4076,-4.0258,0;.2985,6.3504,0;
Duplicates	CHEMBL5185995_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p7.sdf