CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105724 (5938)

Formula C₂₀H₂₁ClN₆O

MW 396.88

InChIKey MVTFABNYCADBDU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 3.753

PSA 92.51

MR 109.178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.88235

PM7_Total_Energy_ev -4417.01947

PM7_Electronic_Energy_ev -36780.8404

PM7_Dipole_Debye 6.71312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 388.15

PM7_COSMO_Volue_cubic_ang 472.76

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -5.2325

PM7_Electronigativity_ev 5.2325

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.542380159140898

OPENEYE_Name [2-butyl-5-chloro-3-[[7-(2~{H}-tetrazol-5-yl)-2-naphthyl]methyl]imidazol-4-yl]methanol

SMILES c1cc(cc2c1ccc(c2)Cn3c(c(nc3CCCC)Cl)CO)c4nn[nH]n4

Canonical_SMILES CCCCc1nc(c(n1Cc1ccc2c(c1)cc(cc2)c1n[nH]nn1)CO)Cl

InChI 1/C20H21ClN6O/c1-2-3-4-18-22-19(21)17(12-28)27(18)11-13-5-6-14-7-8-15(10-16(14)9-13)20-23-25-26-24-20/h5-10,28H,2-4,11-12H2,1H3,(H,23,24,25,26)/f/h25H

InChI_3D 1S/C20H21ClN6O/c1-2-3-4-18-22-19(21)17(12-28)27(18)11-13-5-6-14-7-8-15(10-16(14)9-13)20-23-25-26-24-20/h5-10,28H,2-4,11-12H2,1H3,(H,23,24,25,26)

AuxInfo 1/1/N:15,19,20,18,4,2,1,3,6,5,16,17,10,7,9,8,11,14,12,13,28,21,22,23,24,25,26,27/E:(23,24)(25,26)/F:15,19,20,18,4,2,1,3,6,5,16,17,10,7,9,8,11,14,12,13,28,21,23,22,25,24,26,27/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s5s6d7;s3d5;s4d6;;d11;s9;;;s10;s11;s14;s15;s18s19;s12d14;s13;d13;d22;s23s24;s11s14s16;s17;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s27;/rC:.7992,5.6001,0;-.0678,4.0962,0;1.6636,6.1039,0;-.0681,3.0913,0;2.5423,4.5966,0;1.6766,3.095,0;.7969,4.5984,0;1.6692,4.0978,0;2.5352,5.6021,0;.8041,2.5907,0;;.3065,-.9519,0;3.3991,6.1057,0;1.6196,0,0;3.4943,-2.5466,0;.8057,1.5907,0;-.9512,.3087,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;1.3079,-.9519,0;4.3131,5.6999,0;3.4965,7.1014,0;4.9805,6.4467,0;4.4785,7.3135,0;.8072,.5907,0;-1.9024,.6173,0;-.2824,-1.7601,0;.3659,5.8497,0;-.5011,4.3457,0;1.6623,6.6039,0;-.5008,2.8408,0;2.9756,4.3471,0;2.1106,2.8467,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;1.3057,1.5915,0;.3057,1.5899,0;-1.1055,-.1669,0;-.7969,.7842,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;4.6808,7.7707,0;-2.2738,.2826,0;

Duplicates CHEMBL105724

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105724.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105724.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105724.sdf

Formula	C₂₀H₂₁ClN₆O
MW	396.88
InChIKey	MVTFABNYCADBDU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	3.753
PSA	92.51
MR	109.178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.88235
PM7_Total_Energy_ev	-4417.01947
PM7_Electronic_Energy_ev	-36780.8404
PM7_Dipole_Debye	6.71312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	388.15
PM7_COSMO_Volue_cubic_ang	472.76
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-5.2325
PM7_Electronigativity_ev	5.2325
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.542380159140898
OPENEYE_Name	[2-butyl-5-chloro-3-[[7-(2~{H}-tetrazol-5-yl)-2-naphthyl]methyl]imidazol-4-yl]methanol
SMILES	c1cc(cc2c1ccc(c2)Cn3c(c(nc3CCCC)Cl)CO)c4nn[nH]n4
Canonical_SMILES	CCCCc1nc(c(n1Cc1ccc2c(c1)cc(cc2)c1n[nH]nn1)CO)Cl
InChI	1/C20H21ClN6O/c1-2-3-4-18-22-19(21)17(12-28)27(18)11-13-5-6-14-7-8-15(10-16(14)9-13)20-23-25-26-24-20/h5-10,28H,2-4,11-12H2,1H3,(H,23,24,25,26)/f/h25H
InChI_3D	1S/C20H21ClN6O/c1-2-3-4-18-22-19(21)17(12-28)27(18)11-13-5-6-14-7-8-15(10-16(14)9-13)20-23-25-26-24-20/h5-10,28H,2-4,11-12H2,1H3,(H,23,24,25,26)
AuxInfo	1/1/N:15,19,20,18,4,2,1,3,6,5,16,17,10,7,9,8,11,14,12,13,28,21,22,23,24,25,26,27/E:(23,24)(25,26)/F:15,19,20,18,4,2,1,3,6,5,16,17,10,7,9,8,11,14,12,13,28,21,23,22,25,24,26,27/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s5s6d7;s3d5;s4d6;;d11;s9;;;s10;s11;s14;s15;s18s19;s12d14;s13;d13;d22;s23s24;s11s14s16;s17;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s27;/rC:.7992,5.6001,0;-.0678,4.0962,0;1.6636,6.1039,0;-.0681,3.0913,0;2.5423,4.5966,0;1.6766,3.095,0;.7969,4.5984,0;1.6692,4.0978,0;2.5352,5.6021,0;.8041,2.5907,0;;.3065,-.9519,0;3.3991,6.1057,0;1.6196,0,0;3.4943,-2.5466,0;.8057,1.5907,0;-.9512,.3087,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;1.3079,-.9519,0;4.3131,5.6999,0;3.4965,7.1014,0;4.9805,6.4467,0;4.4785,7.3135,0;.8072,.5907,0;-1.9024,.6173,0;-.2824,-1.7601,0;.3659,5.8497,0;-.5011,4.3457,0;1.6623,6.6039,0;-.5008,2.8408,0;2.9756,4.3471,0;2.1106,2.8467,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;1.3057,1.5915,0;.3057,1.5899,0;-1.1055,-.1669,0;-.7969,.7842,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;4.6808,7.7707,0;-2.2738,.2826,0;
Duplicates	CHEMBL105724
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105724.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105724.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105724.sdf