CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190235 (2532417)

Formula C₁₈H₁₇Cl₂N₅O

MW 390.27

InChIKey OMZNBNFFIUQEKS-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.2997

PSA 64.26

MR 111.789

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.32147

PM7_Total_Energy_ev -4199.10013

PM7_Electronic_Energy_ev -32259.14163

PM7_Dipole_Debye 3.95671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 373.32

PM7_COSMO_Volue_cubic_ang 428.15

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.5915

PM7_Electronigativity_ev 4.5915

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.6615165067541975

OPENEYE_Name 4-(2,3-dichlorophenyl)-~{N}-(1~{H}-indazol-4-yl)piperazine-1-carboxamide

SMILES c1cc2c(cn[nH]2)c(c1)NC(=O)N3CCN(CC3)c4cccc(c4Cl)Cl

Canonical_SMILES O=C(N1CCN(CC1)c1cccc(c1Cl)Cl)Nc1cccc2c1cn[nH]2

InChI 1/C18H17Cl2N5O/c19-13-3-1-6-16(17(13)20)24-7-9-25(10-8-24)18(26)22-14-4-2-5-15-12(14)11-21-23-15/h1-6,11H,7-10H2,(H,21,23)(H,22,26)/f/h22-23H

InChI_3D 1S/C18H17Cl2N5O/c19-13-3-1-6-16(17(13)20)24-7-9-25(10-8-24)18(26)22-14-4-2-5-15-12(14)11-21-23-15/h1-6,11H,7-10H2,(H,21,23)(H,22,26)

AuxInfo 1/1/N:2,1,6,5,3,4,15,16,17,18,7,8,12,11,9,10,13,14,25,26,19,23,20,21,22,24/E:(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s7;s3d8;s4;d5s8;d6;d10s12;;;;s15;s16;d7;s9s19;s10s15s16;s14s17s18;s11s14;d14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;/rC:0,1.0058,0;.8701,-7.5082,0;.868,1.5137,0;.8706,-6.5081,0;;.0067,-8.0128,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-.0011,-6.0076,0;.868,-.4979,0;-.865,-7.5122,0;-.8734,-6.5071,0;.0011,-1.9974,0;.8671,-4.5105,0;-.8677,-4.5095,0;.8677,-3.5054,0;-.8671,-3.5044,0;3.2858,.5022,0;2.6938,1.3168,0;-.0006,-5.0076,0;.0006,-2.9974,0;.8674,-1.4979,0;-.8646,-1.4969,0;-1.7284,-8.0168,0;-1.7406,-6.0092,0;-.4337,1.2545,0;1.3037,-7.7571,0;.868,2.0137,0;1.3034,-6.2577,0;-.4327,-.2506,0;.0086,-8.5127,0;2.8483,-.7881,0;1.037,-4.9808,0;1.3596,-4.4244,0;-1.3601,-4.4229,0;-1.0381,-4.9796,0;1.3599,-3.5935,0;1.0408,-3.0363,0;-1.0397,-3.0351,0;-1.3594,-3.5919,0;2.8483,1.7923,0;1.3003,-1.7481,0;

Duplicates CHEMBL5190235

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190235.sdf

Formula	C₁₈H₁₇Cl₂N₅O
MW	390.27
InChIKey	OMZNBNFFIUQEKS-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.2997
PSA	64.26
MR	111.789
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.32147
PM7_Total_Energy_ev	-4199.10013
PM7_Electronic_Energy_ev	-32259.14163
PM7_Dipole_Debye	3.95671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	373.32
PM7_COSMO_Volue_cubic_ang	428.15
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.5915
PM7_Electronigativity_ev	4.5915
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.6615165067541975
OPENEYE_Name	4-(2,3-dichlorophenyl)-~{N}-(1~{H}-indazol-4-yl)piperazine-1-carboxamide
SMILES	c1cc2c(cn[nH]2)c(c1)NC(=O)N3CCN(CC3)c4cccc(c4Cl)Cl
Canonical_SMILES	O=C(N1CCN(CC1)c1cccc(c1Cl)Cl)Nc1cccc2c1cn[nH]2
InChI	1/C18H17Cl2N5O/c19-13-3-1-6-16(17(13)20)24-7-9-25(10-8-24)18(26)22-14-4-2-5-15-12(14)11-21-23-15/h1-6,11H,7-10H2,(H,21,23)(H,22,26)/f/h22-23H
InChI_3D	1S/C18H17Cl2N5O/c19-13-3-1-6-16(17(13)20)24-7-9-25(10-8-24)18(26)22-14-4-2-5-15-12(14)11-21-23-15/h1-6,11H,7-10H2,(H,21,23)(H,22,26)
AuxInfo	1/1/N:2,1,6,5,3,4,15,16,17,18,7,8,12,11,9,10,13,14,25,26,19,23,20,21,22,24/E:(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s7;s3d8;s4;d5s8;d6;d10s12;;;;s15;s16;d7;s9s19;s10s15s16;s14s17s18;s11s14;d14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;/rC:0,1.0058,0;.8701,-7.5082,0;.868,1.5137,0;.8706,-6.5081,0;;.0067,-8.0128,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-.0011,-6.0076,0;.868,-.4979,0;-.865,-7.5122,0;-.8734,-6.5071,0;.0011,-1.9974,0;.8671,-4.5105,0;-.8677,-4.5095,0;.8677,-3.5054,0;-.8671,-3.5044,0;3.2858,.5022,0;2.6938,1.3168,0;-.0006,-5.0076,0;.0006,-2.9974,0;.8674,-1.4979,0;-.8646,-1.4969,0;-1.7284,-8.0168,0;-1.7406,-6.0092,0;-.4337,1.2545,0;1.3037,-7.7571,0;.868,2.0137,0;1.3034,-6.2577,0;-.4327,-.2506,0;.0086,-8.5127,0;2.8483,-.7881,0;1.037,-4.9808,0;1.3596,-4.4244,0;-1.3601,-4.4229,0;-1.0381,-4.9796,0;1.3599,-3.5935,0;1.0408,-3.0363,0;-1.0397,-3.0351,0;-1.3594,-3.5919,0;2.8483,1.7923,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5190235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190235.sdf