CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185995_p0 (2527814)

Formula C₂₅H₃₀N₄O₂

MW 418.54

InChIKey RXVZFZXQJFFOPA-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

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 1.91

logP 4.5114

PSA 71.25

MR 126.459

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.19745

PM7_Total_Energy_ev -4809.1239

PM7_Electronic_Energy_ev -38547.99493

PM7_Dipole_Debye 4.57859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 482.38

PM7_COSMO_Volue_cubic_ang 527.06

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.073870607429719

OPENEYE_Name 1-[[4-[4-(4-hexylphenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylic acid

SMILES c1cc(ccc1c2cn(nn2)c3ccc(cc3)CN4CC(C4)C(=O)O)CCCCCC

Canonical_SMILES CCCCCCc1ccc(cc1)c1nnn(c1)c1ccc(cc1)CN1CC(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/h30H

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)

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:19,22,24,25,23,20,3,4,5,6,1,2,7,8,21,16,17,9,11,12,10,18,13,14,15,26,27,29,28,31,30/E:(7,8)(9,10)(11,12)(13,14)(16,17)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;.0893,7.7213,0;1.5056,6.3093,0;.0915,6.3072,0;.7975,7.0153,0;-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;.7996,5.6012,0;.3466,8.6876,0;-.8762,7.461,0;-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;1.8586,6.6634,0;1.8597,5.9563,0;-.2615,5.9531,0;-.2626,6.6602,0;1.1505,7.3694,0;-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;-1.2303,7.814,0;

Duplicates CHEMBL5185995_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p0.sdf

Formula	C₂₅H₃₀N₄O₂
MW	418.54
InChIKey	RXVZFZXQJFFOPA-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
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	1.91
logP	4.5114
PSA	71.25
MR	126.459
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.19745
PM7_Total_Energy_ev	-4809.1239
PM7_Electronic_Energy_ev	-38547.99493
PM7_Dipole_Debye	4.57859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	482.38
PM7_COSMO_Volue_cubic_ang	527.06
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.073870607429719
OPENEYE_Name	1-[[4-[4-(4-hexylphenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILES	c1cc(ccc1c2cn(nn2)c3ccc(cc3)CN4CC(C4)C(=O)O)CCCCCC
Canonical_SMILES	CCCCCCc1ccc(cc1)c1nnn(c1)c1ccc(cc1)CN1CC(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/h30H
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)
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:19,22,24,25,23,20,3,4,5,6,1,2,7,8,21,16,17,9,11,12,10,18,13,14,15,26,27,29,28,31,30/E:(7,8)(9,10)(11,12)(13,14)(16,17)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;.0893,7.7213,0;1.5056,6.3093,0;.0915,6.3072,0;.7975,7.0153,0;-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;.7996,5.6012,0;.3466,8.6876,0;-.8762,7.461,0;-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;1.8586,6.6634,0;1.8597,5.9563,0;-.2615,5.9531,0;-.2626,6.6602,0;1.1505,7.3694,0;-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;-1.2303,7.814,0;
Duplicates	CHEMBL5185995_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185995_p0.sdf