CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00678 (745)

Formula C₂₂H₂₃ClN₆O

MW 422.92

InChIKey PSIFNNKUMBGKDQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

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 1

XLogP3 0

XLogP 5.27

logP 4.2668

PSA 92.51

MR 117.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.42279

PM7_Total_Energy_ev -4689.52848

PM7_Electronic_Energy_ev -41265.64462

PM7_Dipole_Debye 6.25991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.934

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 414.99

PM7_COSMO_Volue_cubic_ang 506.82

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.934

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.9121820752397345

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

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCCC)Cl)CO)c4nn[nH]n4

Canonical_SMILES CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CO)Cl

InChI 1/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)/f/h27H

InChI_3D 1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)

AuxInfo 1/1/N:17,21,22,1,2,3,4,20,7,8,5,6,18,19,12,9,10,11,13,16,14,15,30,23,24,25,26,27,28,29/E:(9,10)(11,12)(25,26)(27,28)/F:17,21,22,1,2,3,4,20,7,8,5,6,18,19,12,9,10,11,13,16,14,15,30,23,25,24,27,26,28,29/E:(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;;d13;s11;;;s12;s13;s16;s17;s20s21;s14d16;s15;d15;d24;s25s26;s13s16s18;s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s29;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6592,7.8575,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;.8041,2.5907,0;;.3065,-.9519,0;2.5378,6.3563,0;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;2.6438,5.3619,0;3.4487,6.7701,0;3.6242,5.1576,0;4.1236,6.0259,0;.8072,.5907,0;-1.9024,.6173,0;-.2824,-1.7601,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.0903,8.1107,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;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;4.6207,6.0795,0;-2.2738,.2826,0;

Duplicates DB00678

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00678.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00678.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00678.sdf

Formula	C₂₂H₂₃ClN₆O
MW	422.92
InChIKey	PSIFNNKUMBGKDQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
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	1
XLogP3	0
XLogP	5.27
logP	4.2668
PSA	92.51
MR	117.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.42279
PM7_Total_Energy_ev	-4689.52848
PM7_Electronic_Energy_ev	-41265.64462
PM7_Dipole_Debye	6.25991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.934
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	414.99
PM7_COSMO_Volue_cubic_ang	506.82
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.934
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.9121820752397345
OPENEYE_Name	[2-butyl-5-chloro-3-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c(c(nc3CCCC)Cl)CO)c4nn[nH]n4
Canonical_SMILES	CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CO)Cl
InChI	1/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)/f/h27H
InChI_3D	1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
AuxInfo	1/1/N:17,21,22,1,2,3,4,20,7,8,5,6,18,19,12,9,10,11,13,16,14,15,30,23,24,25,26,27,28,29/E:(9,10)(11,12)(25,26)(27,28)/F:17,21,22,1,2,3,4,20,7,8,5,6,18,19,12,9,10,11,13,16,14,15,30,23,25,24,27,26,28,29/E:(9,10)(11,12)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;;d13;s11;;;s12;s13;s16;s17;s20s21;s14d16;s15;d15;d24;s25s26;s13s16s18;s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s29;/rC:-.076,7.8498,0;.7864,8.3562,0;-.0744,6.8498,0;1.6592,7.8575,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;.8011,4.6011,0;.7984,6.3511,0;1.6696,6.8524,0;.8041,2.5907,0;;.3065,-.9519,0;2.5378,6.3563,0;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;2.6438,5.3619,0;3.4487,6.7701,0;3.6242,5.1576,0;4.1236,6.0259,0;.8072,.5907,0;-1.9024,.6173,0;-.2824,-1.7601,0;-.5101,8.0979,0;.7834,8.8562,0;-.5066,6.5985,0;2.0903,8.1107,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;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;4.6207,6.0795,0;-2.2738,.2826,0;
Duplicates	DB00678
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00678.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00678.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00678.sdf