CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107862 (8414)

Formula C₂₀H₂₁ClN₆O

MW 396.88

InChIKey SXSVYJMURHZZEB-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 92.63469

PM7_Total_Energy_ev -4416.82275

PM7_Electronic_Energy_ev -36491.90167

PM7_Dipole_Debye 7.27086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 404.66

PM7_COSMO_Volue_cubic_ang 460.91

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.538238333988727

OPENEYE_Name [2-butyl-5-chloro-3-[[5-(2~{H}-tetrazol-5-yl)-1-naphthyl]methyl]imidazol-4-yl]methanol

SMILES c1cc2c(cccc2Cn3c(c(nc3CCCC)Cl)CO)c(c1)c4nn[nH]n4

Canonical_SMILES CCCCc1nc(c(n1Cc1cccc2c1cccc2c1n[nH]nn1)CO)Cl

InChI 1/C20H21ClN6O/c1-2-3-10-18-22-19(21)17(12-28)27(18)11-13-6-4-8-15-14(13)7-5-9-16(15)20-23-25-26-24-20/h4-9,28H,2-3,10-12H2,1H3,(H,23,24,25,26)/f/h25H

InChI_3D 1S/C20H21ClN6O/c1-2-3-10-18-22-19(21)17(12-28)27(18)11-13-6-4-8-15-14(13)7-5-9-16(15)20-23-25-26-24-20/h4-9,28H,2-3,10-12H2,1H3,(H,23,24,25,26)

AuxInfo 1/1/N:15,19,20,2,1,6,3,4,5,18,16,17,10,8,7,9,11,14,12,13,28,21,22,23,24,25,26,27/E:(23,24)(25,26)/F:15,19,20,2,1,6,3,4,5,18,16,17,10,8,7,9,11,14,12,13,28,21,23,22,25,24,26,27/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;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:3.4059,3.0944,0;-.0677,4.1019,0;2.5374,2.5876,0;.8038,4.602,0;3.4071,4.1001,0;-.0676,3.0962,0;1.67,4.1021,0;1.6701,3.0964,0;2.5397,4.5989,0;.8041,2.5907,0;;.3065,-.9519,0;2.5412,5.5989,0;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;3.3529,6.183,0;1.7309,6.1856,0;3.0452,7.1361,0;2.0436,7.1404,0;.8072,.5907,0;-1.9024,.6173,0;-.2824,-1.7601,0;3.8394,2.8452,0;-.5004,4.3524,0;2.5369,2.0876,0;.8045,5.102,0;3.84,4.3502,0;-.5008,2.8466,0;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;1.751,7.5459,0;-2.2738,.2826,0;

Duplicates CHEMBL107862

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107862.sdf

Formula	C₂₀H₂₁ClN₆O
MW	396.88
InChIKey	SXSVYJMURHZZEB-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	92.63469
PM7_Total_Energy_ev	-4416.82275
PM7_Electronic_Energy_ev	-36491.90167
PM7_Dipole_Debye	7.27086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	404.66
PM7_COSMO_Volue_cubic_ang	460.91
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.538238333988727
OPENEYE_Name	[2-butyl-5-chloro-3-[[5-(2~{H}-tetrazol-5-yl)-1-naphthyl]methyl]imidazol-4-yl]methanol
SMILES	c1cc2c(cccc2Cn3c(c(nc3CCCC)Cl)CO)c(c1)c4nn[nH]n4
Canonical_SMILES	CCCCc1nc(c(n1Cc1cccc2c1cccc2c1n[nH]nn1)CO)Cl
InChI	1/C20H21ClN6O/c1-2-3-10-18-22-19(21)17(12-28)27(18)11-13-6-4-8-15-14(13)7-5-9-16(15)20-23-25-26-24-20/h4-9,28H,2-3,10-12H2,1H3,(H,23,24,25,26)/f/h25H
InChI_3D	1S/C20H21ClN6O/c1-2-3-10-18-22-19(21)17(12-28)27(18)11-13-6-4-8-15-14(13)7-5-9-16(15)20-23-25-26-24-20/h4-9,28H,2-3,10-12H2,1H3,(H,23,24,25,26)
AuxInfo	1/1/N:15,19,20,2,1,6,3,4,5,18,16,17,10,8,7,9,11,14,12,13,28,21,22,23,24,25,26,27/E:(23,24)(25,26)/F:15,19,20,2,1,6,3,4,5,18,16,17,10,8,7,9,11,14,12,13,28,21,23,22,25,24,26,27/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;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:3.4059,3.0944,0;-.0677,4.1019,0;2.5374,2.5876,0;.8038,4.602,0;3.4071,4.1001,0;-.0676,3.0962,0;1.67,4.1021,0;1.6701,3.0964,0;2.5397,4.5989,0;.8041,2.5907,0;;.3065,-.9519,0;2.5412,5.5989,0;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;3.3529,6.183,0;1.7309,6.1856,0;3.0452,7.1361,0;2.0436,7.1404,0;.8072,.5907,0;-1.9024,.6173,0;-.2824,-1.7601,0;3.8394,2.8452,0;-.5004,4.3524,0;2.5369,2.0876,0;.8045,5.102,0;3.84,4.3502,0;-.5008,2.8466,0;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;1.751,7.5459,0;-2.2738,.2826,0;
Duplicates	CHEMBL107862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107862.sdf