CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196016_p7 (2538773)

Formula C₁₈H₂₆N₅O

MW 328.44

InChIKey IXPCDIBTNSORAZ-MOBISUEJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.2081

PSA 65.46

MR 104.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.11501

PM7_Total_Energy_ev -3781.27172

PM7_Electronic_Energy_ev -30653.64587

PM7_Dipole_Debye 15.76161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.714

PM7_LUMO_Energy_ev -3.813

PM7_COSMO_Area_square_ang 355.31

PM7_COSMO_Volue_cubic_ang 406.28

PM7_Electron_Affinity_ev 3.813

PM7_Ionization_Energy_ev 10.714

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -7.2635

PM7_Electronigativity_ev 7.2635

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 7.6450416244022605

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

SMILES c1cc(cc2c1[nH]nc2)NC(=O)N3CC[NH+](CC3)C4CCCCC4

Canonical_SMILES O=C(N1CC[NH+](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)/p+1/fC18H26N5O/h20-22H/q+1

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)/p+1

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:50nCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-5.8015,-5.664,0;-5.8057,-4.664,0;-4.9362,-6.1653,0;-4.9359,-4.1602,0;-4.0663,-5.6615,0;-1.7251,-3.0024,0;-2.5946,-1.5012,0;-2.5948,-3.5062,0;-3.4643,-2.005,0;-4.0618,-4.6564,0;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;-5.9723,-6.1339,0;-6.2941,-5.5783,0;-6.2978,-4.7524,0;-5.9778,-4.1945,0;-4.6146,-6.5482,0;-5.2578,-6.5482,0;-5.2586,-3.7782,0;-4.6165,-3.7755,0;-3.5737,-5.576,0;-3.8956,-6.1315,0;-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;-3.5694,-4.7435,0;2.8483,1.7923,0;-1.2987,-.2518,0;-3.9611,-2.9229,0;

Duplicates CHEMBL5196016_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p7.sdf

Formula	C₁₈H₂₆N₅O
MW	328.44
InChIKey	IXPCDIBTNSORAZ-MOBISUEJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.2081
PSA	65.46
MR	104.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.11501
PM7_Total_Energy_ev	-3781.27172
PM7_Electronic_Energy_ev	-30653.64587
PM7_Dipole_Debye	15.76161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.714
PM7_LUMO_Energy_ev	-3.813
PM7_COSMO_Area_square_ang	355.31
PM7_COSMO_Volue_cubic_ang	406.28
PM7_Electron_Affinity_ev	3.813
PM7_Ionization_Energy_ev	10.714
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-7.2635
PM7_Electronigativity_ev	7.2635
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	7.6450416244022605
OPENEYE_Name	4-cyclohexyl-~{N}-(1~{H}-indazol-5-yl)piperazin-4-ium-1-carboxamide
SMILES	c1cc(cc2c1[nH]nc2)NC(=O)N3CC[NH+](CC3)C4CCCCC4
Canonical_SMILES	O=C(N1CC[NH+](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)/p+1/fC18H26N5O/h20-22H/q+1
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)/p+1
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:50nCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-5.8015,-5.664,0;-5.8057,-4.664,0;-4.9362,-6.1653,0;-4.9359,-4.1602,0;-4.0663,-5.6615,0;-1.7251,-3.0024,0;-2.5946,-1.5012,0;-2.5948,-3.5062,0;-3.4643,-2.005,0;-4.0618,-4.6564,0;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;-5.9723,-6.1339,0;-6.2941,-5.5783,0;-6.2978,-4.7524,0;-5.9778,-4.1945,0;-4.6146,-6.5482,0;-5.2578,-6.5482,0;-5.2586,-3.7782,0;-4.6165,-3.7755,0;-3.5737,-5.576,0;-3.8956,-6.1315,0;-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;-3.5694,-4.7435,0;2.8483,1.7923,0;-1.2987,-.2518,0;-3.9611,-2.9229,0;
Duplicates	CHEMBL5196016_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196016_p7.sdf