CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196016_p0 (2538772)

Formula C₁₈H₂₅N₅O

MW 327.43

InChIKey IXPCDIBTNSORAZ-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.9939

PSA 64.26

MR 103.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.68408

PM7_Total_Energy_ev -3773.83939

PM7_Electronic_Energy_ev -29870.13402

PM7_Dipole_Debye 5.65391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 356.09

PM7_COSMO_Volue_cubic_ang 401.43

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 2.521175998981929

OPENEYE_Name 4-cyclohexyl-~{N}-(1~{H}-indazol-5-yl)piperazine-1-carboxamide

SMILES c1cc(cc2c1[nH]nc2)NC(=O)N3CCN(CC3)C4CCCCC4

Canonical_SMILES O=C(N1CCN(CC1)C1CCCCC1)Nc1ccc2c(c1)cn[nH]2

InChI 1/C18H25N5O/c24-18(20-15-6-7-17-14(12-15)13-19-21-17)23-10-8-22(9-11-23)16-4-2-1-3-5-16/h6-7,12-13,16H,1-5,8-11H2,(H,19,21)(H,20,24)/f/h20-21H

InChI_3D 1S/C18H25N5O/c24-18(20-15-6-7-17-14(12-15)13-19-21-17)23-10-8-22(9-11-23)16-4-2-1-3-5-16/h6-7,12-13,16H,1-5,8-11H2,(H,19,21)(H,20,24)

AuxInfo 1/1/N:9,10,11,12,13,2,1,16,17,14,15,3,4,5,7,18,6,8,19,23,20,22,21,24/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;;;s9;s9;s10;s11;;;s14;s15;s12s13;d4;s6s19;s8s14s15;s16s17s18;s7s8;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s23;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;-.8639,-1.5012,0;-6.9627,-3.5369,0;-6.3217,-2.7693,0;-6.6239,-4.4778,0;-5.3318,-2.9444,0;-5.6341,-4.6529,0;-1.7251,-3.0024,0;-2.5946,-1.5012,0;-2.5948,-3.5062,0;-3.4643,-2.005,0;-4.983,-3.8871,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7292,-2.0024,0;-3.4687,-3.01,0;-.8653,-.5012,0;.0028,-2,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;2.8483,-.7881,0;-7.3961,-3.7862,0;-7.2842,-3.154,0;-6.755,-2.5199,0;-6.1509,-2.2994,0;-6.6247,-4.9778,0;-7.1165,-4.5634,0;-5.3326,-2.4444,0;-4.8397,-2.8559,0;-5.2022,-4.9048,0;-5.8063,-5.1223,0;-1.233,-2.914,0;-1.553,-3.4719,0;-2.9162,-1.1184,0;-2.273,-1.1184,0;-2.2721,-3.8881,0;-2.9142,-3.8909,0;-3.9569,-2.0906,0;-3.6351,-1.5351,0;-4.6626,-4.2709,0;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5196016_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p0.sdf

Formula	C₁₈H₂₅N₅O
MW	327.43
InChIKey	IXPCDIBTNSORAZ-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.9939
PSA	64.26
MR	103.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.68408
PM7_Total_Energy_ev	-3773.83939
PM7_Electronic_Energy_ev	-29870.13402
PM7_Dipole_Debye	5.65391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	356.09
PM7_COSMO_Volue_cubic_ang	401.43
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	2.521175998981929
OPENEYE_Name	4-cyclohexyl-~{N}-(1~{H}-indazol-5-yl)piperazine-1-carboxamide
SMILES	c1cc(cc2c1[nH]nc2)NC(=O)N3CCN(CC3)C4CCCCC4
Canonical_SMILES	O=C(N1CCN(CC1)C1CCCCC1)Nc1ccc2c(c1)cn[nH]2
InChI	1/C18H25N5O/c24-18(20-15-6-7-17-14(12-15)13-19-21-17)23-10-8-22(9-11-23)16-4-2-1-3-5-16/h6-7,12-13,16H,1-5,8-11H2,(H,19,21)(H,20,24)/f/h20-21H
InChI_3D	1S/C18H25N5O/c24-18(20-15-6-7-17-14(12-15)13-19-21-17)23-10-8-22(9-11-23)16-4-2-1-3-5-16/h6-7,12-13,16H,1-5,8-11H2,(H,19,21)(H,20,24)
AuxInfo	1/1/N:9,10,11,12,13,2,1,16,17,14,15,3,4,5,7,18,6,8,19,23,20,22,21,24/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;;;s9;s9;s10;s11;;;s14;s15;s12s13;d4;s6s19;s8s14s15;s16s17s18;s7s8;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s23;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;-.8639,-1.5012,0;-6.9627,-3.5369,0;-6.3217,-2.7693,0;-6.6239,-4.4778,0;-5.3318,-2.9444,0;-5.6341,-4.6529,0;-1.7251,-3.0024,0;-2.5946,-1.5012,0;-2.5948,-3.5062,0;-3.4643,-2.005,0;-4.983,-3.8871,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7292,-2.0024,0;-3.4687,-3.01,0;-.8653,-.5012,0;.0028,-2,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;2.8483,-.7881,0;-7.3961,-3.7862,0;-7.2842,-3.154,0;-6.755,-2.5199,0;-6.1509,-2.2994,0;-6.6247,-4.9778,0;-7.1165,-4.5634,0;-5.3326,-2.4444,0;-4.8397,-2.8559,0;-5.2022,-4.9048,0;-5.8063,-5.1223,0;-1.233,-2.914,0;-1.553,-3.4719,0;-2.9162,-1.1184,0;-2.273,-1.1184,0;-2.2721,-3.8881,0;-2.9142,-3.8909,0;-3.9569,-2.0906,0;-3.6351,-1.5351,0;-4.6626,-4.2709,0;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5196016_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p0.sdf