CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191532_t1 (2533870)

Formula C₂₅H₂₅ClN₆

MW 444.97

InChIKey OGBRZLZIMYQONO-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 5.1447

PSA 75.18

MR 128.11

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.65206

PM7_Total_Energy_ev -4790.86229

PM7_Electronic_Energy_ev -47895.27652

PM7_Dipole_Debye 6.33299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 372.51

PM7_COSMO_Volue_cubic_ang 552.11

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.333232980332829

OPENEYE_Name 3-[2-[5-[(2-chlorophenyl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCc4cnc[nH]4)Cc5ccccc5Cl

Canonical_SMILES Clc1ccccc1Cc1nnc(n1CCCc1[nH]cnc1)CCc1c[nH]c2c1cccc2

InChI 1/C25H25ClN6/c26-22-9-3-1-6-18(22)14-25-31-30-24(32(25)13-5-7-20-16-27-17-29-20)12-11-19-15-28-23-10-4-2-8-21(19)23/h1-4,6,8-10,15-17,28H,5,7,11-14H2,(H,27,29)/f/h29H

InChI_3D 1S/C25H25ClN6/c26-22-9-3-1-6-18(22)14-25-31-30-24(32(25)13-5-7-20-16-27-17-29-20)12-11-19-15-28-23-10-4-2-8-21(19)23/h1-4,6,8-10,15-17,28H,5,7,11-14H2,(H,27,29)

AuxInfo 1/1/N:2,1,4,3,24,6,22,5,8,7,21,23,25,20,9,10,11,13,14,17,12,16,15,19,18,32,29,30,26,28,27,31/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;d5;d6;d9s12;d7s12;d8s13;d10;;;s13s18;s14;s17;s19s21;s22;s24;s11s17;d18;d19s27;s10d11;s9s15;s18s19s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:;3.3606,-8.3812,0;0,1.0058,0;2.3833,-8.5932,0;.868,-.4978,0;3.6711,-7.4306,0;.868,1.5138,0;1.7097,-7.847,0;3.2858,.5023,0;-1.5534,-3.1539,0;-2.5109,-4.4629,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;2.0134,-6.8889,0;-.9695,-3.9658,0;3.6188,-4.7834,0;3.6207,-3.1657,0;3.3082,-5.7339,0;3.0028,-1.2636,0;.0305,-3.9675,0;3.3117,-2.2146,0;1.0305,-3.9693,0;2.0305,-3.9711,0;-1.5564,-4.7757,0;4.5722,-4.4766,0;4.5731,-3.472,0;-2.5065,-3.4613,0;2.6938,1.3169,0;3.0305,-3.9729,0;1.3433,-6.1466,0;-.4327,-.2506,0;3.6956,-8.7523,0;-.4337,1.2545,0;2.2301,-9.0691,0;.8677,-.9978,0;4.1602,-7.3267,0;.868,2.0138,0;1.2211,-7.9531,0;3.7858,.5023,0;-1.3973,-2.6789,0;-2.9165,-4.7554,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0314,-3.4675,0;.0296,-4.4675,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-1.4022,-5.2514,0;2.8483,1.7924,0;

Duplicates CHEMBL5191532_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191532_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191532_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191532_t1.sdf

Formula	C₂₅H₂₅ClN₆
MW	444.97
InChIKey	OGBRZLZIMYQONO-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	5.1447
PSA	75.18
MR	128.11
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.65206
PM7_Total_Energy_ev	-4790.86229
PM7_Electronic_Energy_ev	-47895.27652
PM7_Dipole_Debye	6.33299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	372.51
PM7_COSMO_Volue_cubic_ang	552.11
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.333232980332829
OPENEYE_Name	3-[2-[5-[(2-chlorophenyl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CCc3nnc(n3CCCc4cnc[nH]4)Cc5ccccc5Cl
Canonical_SMILES	Clc1ccccc1Cc1nnc(n1CCCc1[nH]cnc1)CCc1c[nH]c2c1cccc2
InChI	1/C25H25ClN6/c26-22-9-3-1-6-18(22)14-25-31-30-24(32(25)13-5-7-20-16-27-17-29-20)12-11-19-15-28-23-10-4-2-8-21(19)23/h1-4,6,8-10,15-17,28H,5,7,11-14H2,(H,27,29)/f/h29H
InChI_3D	1S/C25H25ClN6/c26-22-9-3-1-6-18(22)14-25-31-30-24(32(25)13-5-7-20-16-27-17-29-20)12-11-19-15-28-23-10-4-2-8-21(19)23/h1-4,6,8-10,15-17,28H,5,7,11-14H2,(H,27,29)
AuxInfo	1/1/N:2,1,4,3,24,6,22,5,8,7,21,23,25,20,9,10,11,13,14,17,12,16,15,19,18,32,29,30,26,28,27,31/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;d5;d6;d9s12;d7s12;d8s13;d10;;;s13s18;s14;s17;s19s21;s22;s24;s11s17;d18;d19s27;s10d11;s9s15;s18s19s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:;3.3606,-8.3812,0;0,1.0058,0;2.3833,-8.5932,0;.868,-.4978,0;3.6711,-7.4306,0;.868,1.5138,0;1.7097,-7.847,0;3.2858,.5023,0;-1.5534,-3.1539,0;-2.5109,-4.4629,0;1.736,-.0012,0;2.9976,-6.6844,0;2.6938,-.3125,0;1.736,1.0058,0;2.0134,-6.8889,0;-.9695,-3.9658,0;3.6188,-4.7834,0;3.6207,-3.1657,0;3.3082,-5.7339,0;3.0028,-1.2636,0;.0305,-3.9675,0;3.3117,-2.2146,0;1.0305,-3.9693,0;2.0305,-3.9711,0;-1.5564,-4.7757,0;4.5722,-4.4766,0;4.5731,-3.472,0;-2.5065,-3.4613,0;2.6938,1.3169,0;3.0305,-3.9729,0;1.3433,-6.1466,0;-.4327,-.2506,0;3.6956,-8.7523,0;-.4337,1.2545,0;2.2301,-9.0691,0;.8677,-.9978,0;4.1602,-7.3267,0;.868,2.0138,0;1.2211,-7.9531,0;3.7858,.5023,0;-1.3973,-2.6789,0;-2.9165,-4.7554,0;2.8329,-5.5786,0;3.7834,-5.8892,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.0314,-3.4675,0;.0296,-4.4675,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.0314,-3.4693,0;1.0296,-4.4693,0;2.0314,-3.4711,0;2.0296,-4.4711,0;-1.4022,-5.2514,0;2.8483,1.7924,0;
Duplicates	CHEMBL5191532_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191532_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191532_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191532_t1.sdf