CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197201_t1 (2540058)

Formula C₂₄H₂₃ClN₆

MW 430.94

InChIKey VKOTYLIRWRFADJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

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 4.79

logP 4.9503

PSA 75.18

MR 123.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.14036

PM7_Total_Energy_ev -4640.82314

PM7_Electronic_Energy_ev -42950.00161

PM7_Dipole_Debye 8.11719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 408.08

PM7_COSMO_Volue_cubic_ang 516.04

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.561605758815742

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

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nnc(n3CCCc4cnc[nH]4)Cc5cccc(c5)Cl

Canonical_SMILES Clc1cccc(c1)Cc1nnc(n1CCCc1[nH]cnc1)Cc1c[nH]c2c1cccc2

InChI 1/C24H23ClN6/c25-19-6-3-5-17(11-19)12-23-29-30-24(31(23)10-4-7-20-15-26-16-28-20)13-18-14-27-22-9-2-1-8-21(18)22/h1-3,5-6,8-9,11,14-16,27H,4,7,10,12-13H2,(H,26,28)/f/h28H

InChI_3D 1S/C24H23ClN6/c25-19-6-3-5-17(11-19)12-23-29-30-24(31(23)10-4-7-20-15-26-16-28-20)13-18-14-27-22-9-2-1-8-21(18)22/h1-3,5-6,8-9,11,14-16,27H,4,7,10,12-13H2,(H,26,28)

AuxInfo 1/1/N:1,2,3,23,5,7,22,4,6,24,8,20,21,9,10,11,13,14,16,17,12,15,18,19,31,28,29,25,26,27,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;;d4;s5d8;d9s12;d6s12;d7s8;d10;;;s13s18;s14s19;s17;s22;s23;s11s17;d18;d19s26;s10d11;s9s15;s18s19s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:;0,1.0058,0;3.0489,-7.4305,0;.868,-.4978,0;3.3554,-6.4786,0;.868,1.5138,0;2.0657,-7.6393,0;1.7053,-5.9422,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;1.3889,-6.8962,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;.4107,-7.1039,0;-.4327,-.2506,0;-.4337,1.2545,0;3.384,-7.8017,0;.8677,-.9978,0;3.8445,-6.3748,0;.868,2.0138,0;1.9125,-8.1153,0;1.3719,-5.5695,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;

Duplicates CHEMBL5197201_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197201_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197201_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197201_t1.sdf

Formula	C₂₄H₂₃ClN₆
MW	430.94
InChIKey	VKOTYLIRWRFADJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
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	4.79
logP	4.9503
PSA	75.18
MR	123.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.14036
PM7_Total_Energy_ev	-4640.82314
PM7_Electronic_Energy_ev	-42950.00161
PM7_Dipole_Debye	8.11719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	408.08
PM7_COSMO_Volue_cubic_ang	516.04
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.561605758815742
OPENEYE_Name	3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1~{H}-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nnc(n3CCCc4cnc[nH]4)Cc5cccc(c5)Cl
Canonical_SMILES	Clc1cccc(c1)Cc1nnc(n1CCCc1[nH]cnc1)Cc1c[nH]c2c1cccc2
InChI	1/C24H23ClN6/c25-19-6-3-5-17(11-19)12-23-29-30-24(31(23)10-4-7-20-15-26-16-28-20)13-18-14-27-22-9-2-1-8-21(18)22/h1-3,5-6,8-9,11,14-16,27H,4,7,10,12-13H2,(H,26,28)/f/h28H
InChI_3D	1S/C24H23ClN6/c25-19-6-3-5-17(11-19)12-23-29-30-24(31(23)10-4-7-20-15-26-16-28-20)13-18-14-27-22-9-2-1-8-21(18)22/h1-3,5-6,8-9,11,14-16,27H,4,7,10,12-13H2,(H,26,28)
AuxInfo	1/1/N:1,2,3,23,5,7,22,4,6,24,8,20,21,9,10,11,13,14,16,17,12,15,18,19,31,28,29,25,26,27,30/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;;d4;s5d8;d9s12;d6s12;d7s8;d10;;;s13s18;s14s19;s17;s22;s23;s11s17;d18;d19s26;s10d11;s9s15;s18s19s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:;0,1.0058,0;3.0489,-7.4305,0;.868,-.4978,0;3.3554,-6.4786,0;.868,1.5138,0;2.0657,-7.6393,0;1.7053,-5.9422,0;3.2858,.5023,0;-1.8624,-2.2028,0;-2.8199,-3.5119,0;1.736,-.0012,0;2.6886,-5.7334,0;2.6938,-.3125,0;1.736,1.0058,0;1.3889,-6.8962,0;-1.2785,-3.0147,0;3.3098,-3.8323,0;3.3117,-2.2146,0;2.9992,-4.7828,0;3.0028,-1.2636,0;-.2785,-3.0165,0;.7215,-3.0182,0;1.7215,-3.02,0;-1.8654,-3.8247,0;4.2632,-3.5255,0;4.2641,-2.5209,0;-2.8154,-2.5102,0;2.6938,1.3169,0;2.7215,-3.0218,0;.4107,-7.1039,0;-.4327,-.2506,0;-.4337,1.2545,0;3.384,-7.8017,0;.8677,-.9978,0;3.8445,-6.3748,0;.868,2.0138,0;1.9125,-8.1153,0;1.3719,-5.5695,0;3.7858,.5023,0;-1.7062,-1.7279,0;-3.2254,-3.8043,0;2.5239,-4.6275,0;3.4745,-4.9381,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-.2776,-2.5165,0;-.2794,-3.5165,0;.7224,-2.5182,0;.7206,-3.5182,0;1.7224,-2.52,0;1.7206,-3.52,0;-1.7112,-4.3003,0;2.8483,1.7924,0;
Duplicates	CHEMBL5197201_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197201_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197201_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197201_t1.sdf