CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32100_m1_p7 (10035)

Formula C₂₁H₂₁Cl₂N₆O₃

MW 476.34

InChIKey KYHFRCPLIGODFH-URPSMUDONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 1.7559

PSA 124.83

MR 120.698

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.51269

PM7_Total_Energy_ev -5391.75653

PM7_Electronic_Energy_ev -49384.18484

PM7_Dipole_Debye 10.75958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.075

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 421.7

PM7_COSMO_Volue_cubic_ang 528.88

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 11.075

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -7.5165

PM7_Electronigativity_ev 7.5165

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 7.938425214275678

OPENEYE_Name [2-[[2-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]methylamino]-2-oxo-ethyl]ammonium

SMILES c1ccc(c(c1)C(=O)c2cc(ccc2n3c(nc(n3)C(=O)N(C)C)CNC(=O)C[NH3+])Cl)Cl

Canonical_SMILES [NH3+]CC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C

InChI 1/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)/p+1/fC21H21Cl2N6O3/h24-25H/q+1

InChI_3D 1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)/p+1

AuxInfo 1/1/N:18,19,1,2,3,5,6,4,7,21,20,11,8,9,12,10,14,17,15,13,16,31,32,25,26,22,23,27,24,30,28,29/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;;s8s9;s13;;;;s14;s17;s13d14;d13;s10s14s23;s21;s17s20;s16s18s19;d15;d16;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s25;s26;s25;/rC:3.609,4.9219,0;4.478,4.4271,0;2.743,4.4218,0;-1.3705,3.0388,0;4.481,3.4219,0;-1.372,4.044,0;.363,4.0466,0;2.7461,3.4166,0;.3645,3.0414,0;-.5022,2.5426,0;-.5053,4.553,0;3.6151,2.9115,0;;-1.308,.9518,0;1.2306,2.5415,0;.5868,-.8097,0;-3.9532,.8996,0;1.9893,.2067,0;2.1683,-1.5161,0;-2.2592,1.2604,0;-4.9044,1.2082,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-5.8556,1.5169,0;-3.2104,1.5691,0;1.5815,-.7064,0;1.2307,1.5415,0;.179,-1.7228,0;-3.7449,-.0784,0;-.5068,5.553,0;3.6181,1.9115,0;3.6075,5.4219,0;4.9099,4.679,0;2.3096,4.6711,0;-1.8028,2.7875,0;4.9155,3.1745,0;-1.8062,4.292,0;.7963,4.296,0;1.5328,.4106,0;2.1932,.6632,0;2.4458,.0027,0;2.5731,-1.2227,0;1.7634,-1.8095,0;2.4617,-1.921,0;-2.4135,.7848,0;-2.1049,1.736,0;-5.0587,.7326,0;-4.7501,1.6838,0;-6.0099,1.0413,0;-6.3312,1.6712,0;-3.3145,2.0581,0;-5.7013,1.9925,0;

Duplicates ChEBI32100_m1_p7;ChEBI135767_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32100_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32100_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32100_m1_p7.sdf

Formula	C₂₁H₂₁Cl₂N₆O₃
MW	476.34
InChIKey	KYHFRCPLIGODFH-URPSMUDONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	1.7559
PSA	124.83
MR	120.698
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.51269
PM7_Total_Energy_ev	-5391.75653
PM7_Electronic_Energy_ev	-49384.18484
PM7_Dipole_Debye	10.75958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.075
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	421.7
PM7_COSMO_Volue_cubic_ang	528.88
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	11.075
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-7.5165
PM7_Electronigativity_ev	7.5165
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	7.938425214275678
OPENEYE_Name	[2-[[2-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]methylamino]-2-oxo-ethyl]ammonium
SMILES	c1ccc(c(c1)C(=O)c2cc(ccc2n3c(nc(n3)C(=O)N(C)C)CNC(=O)C[NH3+])Cl)Cl
Canonical_SMILES	[NH3+]CC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C
InChI	1/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)/p+1/fC21H21Cl2N6O3/h24-25H/q+1
InChI_3D	1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)/p+1
AuxInfo	1/1/N:18,19,1,2,3,5,6,4,7,21,20,11,8,9,12,10,14,17,15,13,16,31,32,25,26,22,23,27,24,30,28,29/E:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;;s8s9;s13;;;;s14;s17;s13d14;d13;s10s14s23;s21;s17s20;s16s18s19;d15;d16;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s25;s26;s25;/rC:3.609,4.9219,0;4.478,4.4271,0;2.743,4.4218,0;-1.3705,3.0388,0;4.481,3.4219,0;-1.372,4.044,0;.363,4.0466,0;2.7461,3.4166,0;.3645,3.0414,0;-.5022,2.5426,0;-.5053,4.553,0;3.6151,2.9115,0;;-1.308,.9518,0;1.2306,2.5415,0;.5868,-.8097,0;-3.9532,.8996,0;1.9893,.2067,0;2.1683,-1.5161,0;-2.2592,1.2604,0;-4.9044,1.2082,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-5.8556,1.5169,0;-3.2104,1.5691,0;1.5815,-.7064,0;1.2307,1.5415,0;.179,-1.7228,0;-3.7449,-.0784,0;-.5068,5.553,0;3.6181,1.9115,0;3.6075,5.4219,0;4.9099,4.679,0;2.3096,4.6711,0;-1.8028,2.7875,0;4.9155,3.1745,0;-1.8062,4.292,0;.7963,4.296,0;1.5328,.4106,0;2.1932,.6632,0;2.4458,.0027,0;2.5731,-1.2227,0;1.7634,-1.8095,0;2.4617,-1.921,0;-2.4135,.7848,0;-2.1049,1.736,0;-5.0587,.7326,0;-4.7501,1.6838,0;-6.0099,1.0413,0;-6.3312,1.6712,0;-3.3145,2.0581,0;-5.7013,1.9925,0;
Duplicates	ChEBI32100_m1_p7;ChEBI135767_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32100_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32100_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32100_m1_p7.sdf