CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193951_t1 (2536509)

Formula C₂₅H₂₅ClN₆

MW 444.97

InChIKey OFRYEKCADGLSOA-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 111.76846

PM7_Total_Energy_ev -4790.76578

PM7_Electronic_Energy_ev -47551.87163

PM7_Dipole_Debye 8.76058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 378.87

PM7_COSMO_Volue_cubic_ang 555.79

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.584395098985997

OPENEYE_Name 3-[2-[5-[(4-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)Cc5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)Cc1nnc(n1CCCc1cnc[nH]1)CCc1c[nH]c2c1cccc2

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

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

AuxInfo 1/1/N:1,2,24,22,3,6,4,5,21,7,8,23,25,20,9,10,11,13,14,16,17,12,15,19,18,32,29,30,26,28,27,31/E:(7,8)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d9s12;d6s12;s7d8;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:;0,1.0058,0;.868,-.4978,0;3.6676,-7.4268,0;2.0184,-6.8879,0;.868,1.5138,0;3.3554,-8.3823,0;1.7062,-7.8434,0;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;2.3731,-8.5954,0;-.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;2.0625,-9.5459,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.1567,-7.3229,0;1.685,-6.5153,0;.868,2.0138,0;3.6905,-8.7534,0;1.2167,-7.9451,0;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 CHEMBL5193951_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193951_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193951_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193951_t1.sdf

Formula	C₂₅H₂₅ClN₆
MW	444.97
InChIKey	OFRYEKCADGLSOA-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	111.76846
PM7_Total_Energy_ev	-4790.76578
PM7_Electronic_Energy_ev	-47551.87163
PM7_Dipole_Debye	8.76058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	378.87
PM7_COSMO_Volue_cubic_ang	555.79
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.584395098985997
OPENEYE_Name	3-[2-[5-[(4-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)Cc5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)Cc1nnc(n1CCCc1cnc[nH]1)CCc1c[nH]c2c1cccc2
InChI	1/C25H25ClN6/c26-20-10-7-18(8-11-20)14-25-31-30-24(32(25)13-3-4-21-16-27-17-29-21)12-9-19-15-28-23-6-2-1-5-22(19)23/h1-2,5-8,10-11,15-17,28H,3-4,9,12-14H2,(H,27,29)/f/h29H
InChI_3D	1S/C25H25ClN6/c26-20-10-7-18(8-11-20)14-25-31-30-24(32(25)13-3-4-21-16-27-17-29-21)12-9-19-15-28-23-6-2-1-5-22(19)23/h1-2,5-8,10-11,15-17,28H,3-4,9,12-14H2,(H,27,29)
AuxInfo	1/1/N:1,2,24,22,3,6,4,5,21,7,8,23,25,20,9,10,11,13,14,16,17,12,15,19,18,32,29,30,26,28,27,31/E:(7,8)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;d3;s4d5;d9s12;d6s12;s7d8;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:;0,1.0058,0;.868,-.4978,0;3.6676,-7.4268,0;2.0184,-6.8879,0;.868,1.5138,0;3.3554,-8.3823,0;1.7062,-7.8434,0;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;2.3731,-8.5954,0;-.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;2.0625,-9.5459,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.1567,-7.3229,0;1.685,-6.5153,0;.868,2.0138,0;3.6905,-8.7534,0;1.2167,-7.9451,0;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	CHEMBL5193951_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193951_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193951_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193951_t1.sdf