CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105288 (5487)

Formula C₁₇H₁₈ClN₃O₃

MW 347.8

InChIKey SGVXKLFRDRCBCG-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 5

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 1.62

logP 1.8044

PSA 83.96

MR 93.6104

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.811

PM7_Total_Energy_ev -4043.0397

PM7_Electronic_Energy_ev -30364.47275

PM7_Dipole_Debye 4.25185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 339.78

PM7_COSMO_Volue_cubic_ang 416.81

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 2.890544398830278

OPENEYE_Name 2-(4-chlorophenyl)-~{N}-[(~{Z})-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]acetamide

SMILES c1cc(ccc1CC(=O)NCC=CCn2cc(c(=O)[nH]c2=O)C)Cl

Canonical_SMILES O=C(Cc1ccc(cc1)Cl)NC/C=CCn1cc(C)c(=O)[nH]c1=O

InChI 1/C17H18ClN3O3/c1-12-11-21(17(24)20-16(12)23)9-3-2-8-19-15(22)10-13-4-6-14(18)7-5-13/h2-7,11H,8-10H2,1H3,(H,19,22)(H,20,23,24)/f/h19-20H

InChI_3D 1S/C17H18ClN3O3/c1-12-11-21(17(24)20-16(12)23)9-3-2-8-19-15(22)10-13-4-6-14(18)7-5-13/h2-7,11H,8-10H2,1H3,(H,19,22)(H,20,23,24)/b3-2-

AuxInfo 1/1/N:14,12,11,1,2,3,4,17,16,15,7,8,5,6,13,9,10,24,20,18,19,23,21,22/E:(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;;w11;;s8;s5s13;s11;s12;s9s10;s7s10s16;s13s17;d9;d10;d13;s6;s1;s2;s3;s4;s7;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:-.0001,9.0101,0;1.7349,9.0101,0;-.0001,10.0153,0;1.7349,10.0153,0;.8674,8.5126,0;.8674,10.523,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,3.5126,0;1.7334,4.0126,0;.8674,6.5126,0;-.8653,-.5012,0;.8674,7.5126,0;.8674,2.5126,0;1.7334,5.0126,0;1.7348,0,0;.8674,1.5126,0;1.7334,6.0126,0;.8674,-1.4976,0;2.6023,1.5026,0;.0014,6.0126,0;.8674,11.523,0;-.4327,8.7595,0;2.1676,8.7595,0;-.4338,10.264,0;2.1686,10.264,0;-.4337,1.2538,0;.4344,3.7626,0;2.1664,3.7626,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.3674,7.5126,0;.3674,7.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;2.1675,-.2506,0;2.1664,6.2626,0;

Duplicates CHEMBL105288

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105288.sdf

Formula	C₁₇H₁₈ClN₃O₃
MW	347.8
InChIKey	SGVXKLFRDRCBCG-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	5
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	1.62
logP	1.8044
PSA	83.96
MR	93.6104
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.811
PM7_Total_Energy_ev	-4043.0397
PM7_Electronic_Energy_ev	-30364.47275
PM7_Dipole_Debye	4.25185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	339.78
PM7_COSMO_Volue_cubic_ang	416.81
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	2.890544398830278
OPENEYE_Name	2-(4-chlorophenyl)-~{N}-[(~{Z})-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]acetamide
SMILES	c1cc(ccc1CC(=O)NCC=CCn2cc(c(=O)[nH]c2=O)C)Cl
Canonical_SMILES	O=C(Cc1ccc(cc1)Cl)NC/C=CCn1cc(C)c(=O)[nH]c1=O
InChI	1/C17H18ClN3O3/c1-12-11-21(17(24)20-16(12)23)9-3-2-8-19-15(22)10-13-4-6-14(18)7-5-13/h2-7,11H,8-10H2,1H3,(H,19,22)(H,20,23,24)/f/h19-20H
InChI_3D	1S/C17H18ClN3O3/c1-12-11-21(17(24)20-16(12)23)9-3-2-8-19-15(22)10-13-4-6-14(18)7-5-13/h2-7,11H,8-10H2,1H3,(H,19,22)(H,20,23,24)/b3-2-
AuxInfo	1/1/N:14,12,11,1,2,3,4,17,16,15,7,8,5,6,13,9,10,24,20,18,19,23,21,22/E:(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;;;w11;;s8;s5s13;s11;s12;s9s10;s7s10s16;s13s17;d9;d10;d13;s6;s1;s2;s3;s4;s7;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:-.0001,9.0101,0;1.7349,9.0101,0;-.0001,10.0153,0;1.7349,10.0153,0;.8674,8.5126,0;.8674,10.523,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,3.5126,0;1.7334,4.0126,0;.8674,6.5126,0;-.8653,-.5012,0;.8674,7.5126,0;.8674,2.5126,0;1.7334,5.0126,0;1.7348,0,0;.8674,1.5126,0;1.7334,6.0126,0;.8674,-1.4976,0;2.6023,1.5026,0;.0014,6.0126,0;.8674,11.523,0;-.4327,8.7595,0;2.1676,8.7595,0;-.4338,10.264,0;2.1686,10.264,0;-.4337,1.2538,0;.4344,3.7626,0;2.1664,3.7626,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.3674,7.5126,0;.3674,7.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;2.1675,-.2506,0;2.1664,6.2626,0;
Duplicates	CHEMBL105288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105288.sdf