CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196282 (2539047)

Formula C₂₅H₂₆ClN₅O₂

MW 463.97

InChIKey ZFLMJVWYYRFNEP-PDBGNUNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 5.1682

PSA 97.96

MR 133.265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.14625

PM7_Total_Energy_ev -5208.89781

PM7_Electronic_Energy_ev -47160.24099

PM7_Dipole_Debye 3.61256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.8

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 455.82

PM7_COSMO_Volue_cubic_ang 553.18

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 7.8

PM7_Energy_Gap_ev 7.183

PM7_Global_Hardness_ev 3.5915

PM7_Global_Softness_ev 0.27843519420854795

PM7_Chemical_Potential_ev -4.2085

PM7_Electronigativity_ev 4.2085

PM7_Back_Donation_Energy_ev -0.897875

PM7_Electrophilicity_ev 2.465748607824029

OPENEYE_Name 5-[3-amino-4-(tetrahydropyran-4-ylmethylamino)-1~{H}-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one

SMILES c1cc(cc(c1)Cl)Cn2cc(ccc2=O)c3cc4c(c(c3)NCC5CCOCC5)c(n[nH]4)N

Canonical_SMILES Clc1cccc(c1)Cn1cc(ccc1=O)c1cc(NCC2CCOCC2)c2c(c1)[nH]nc2N

InChI 1/C25H26ClN5O2/c26-20-3-1-2-17(10-20)14-31-15-18(4-5-23(31)32)19-11-21(24-22(12-19)29-30-25(24)27)28-13-16-6-8-33-9-7-16/h1-5,10-12,15-16,28H,6-9,13-14H2,(H3,27,29,30)/f/h29H,27H2

InChI_3D 1S/C25H26ClN5O2/c26-20-3-1-2-17(10-20)14-31-15-18(4-5-23(31)32)19-11-21(24-22(12-19)29-30-25(24)27)28-13-16-6-8-33-9-7-16/h1-5,10-12,15-16,28H,6-9,13-14H2,(H3,27,29,30)

AuxInfo 1/1/N:1,2,3,14,15,19,20,21,22,6,5,4,25,24,16,23,9,17,8,12,11,10,18,7,13,33,29,30,27,26,28,31,32/E:(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;s2d6;s4d7;d5s7;d3s6;s7;;d14;;s8s14d16;s15;;;s19;s20;s19s20;s9;s23;d13;s10s26;s16s18s24;s13;s11s25;d18;s21s22;s12;s1;s2;s3;s4;s5;s6;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s27;s29;s29;s30;/rC:-2.6265,6.5098,0;-2.6178,5.5099,0;-1.7589,7.0175,0;.868,1.5137,0;;-.8827,5.52,0;1.736,-.0013,0;0,1.0058,0;-1.7503,5.0124,0;1.736,1.0058,0;.868,-.4979,0;-.8826,6.5252,0;2.6938,-.3126,0;-1.7328,1.002,0;-2.6025,1.4957,0;-.8719,2.5085,0;-.8675,1.5033,0;-2.6068,2.5009,0;-2.5005,-3.0408,0;-.8711,-3.6367,0;-2.8458,-3.9849,0;-1.2163,-4.5808,0;-1.5149,-2.8716,0;-1.7459,4.0124,0;.0011,-1.9974,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7416,3.0124,0;3.0028,-1.2637,0;.8674,-1.4979,0;-3.4765,2.9946,0;-2.2054,-4.7597,0;-.0195,7.0302,0;-3.0613,6.7567,0;-3.0493,5.2573,0;-1.7633,7.5175,0;.868,2.0137,0;-.4327,-.2506,0;-.449,5.2713,0;-1.7306,.502,0;-3.034,1.2432,0;-.4392,2.7591,0;-2.4988,-2.5408,0;-2.9927,-2.9528,0;-.4382,-3.887,0;-.5498,-3.2536,0;-3.2779,-3.7334,0;-3.1692,-4.3662,0;-1.2151,-5.0808,0;-.7239,-4.6674,0;-1.6847,-2.4013,0;-1.2459,4.0146,0;-2.2459,4.0102,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;1.3003,-1.7481,0;

Duplicates CHEMBL5196282

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196282.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196282.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196282.sdf

Formula	C₂₅H₂₆ClN₅O₂
MW	463.97
InChIKey	ZFLMJVWYYRFNEP-PDBGNUNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	5.1682
PSA	97.96
MR	133.265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.14625
PM7_Total_Energy_ev	-5208.89781
PM7_Electronic_Energy_ev	-47160.24099
PM7_Dipole_Debye	3.61256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.8
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	455.82
PM7_COSMO_Volue_cubic_ang	553.18
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	7.8
PM7_Energy_Gap_ev	7.183
PM7_Global_Hardness_ev	3.5915
PM7_Global_Softness_ev	0.27843519420854795
PM7_Chemical_Potential_ev	-4.2085
PM7_Electronigativity_ev	4.2085
PM7_Back_Donation_Energy_ev	-0.897875
PM7_Electrophilicity_ev	2.465748607824029
OPENEYE_Name	5-[3-amino-4-(tetrahydropyran-4-ylmethylamino)-1~{H}-indazol-6-yl]-1-[(3-chlorophenyl)methyl]pyridin-2-one
SMILES	c1cc(cc(c1)Cl)Cn2cc(ccc2=O)c3cc4c(c(c3)NCC5CCOCC5)c(n[nH]4)N
Canonical_SMILES	Clc1cccc(c1)Cn1cc(ccc1=O)c1cc(NCC2CCOCC2)c2c(c1)[nH]nc2N
InChI	1/C25H26ClN5O2/c26-20-3-1-2-17(10-20)14-31-15-18(4-5-23(31)32)19-11-21(24-22(12-19)29-30-25(24)27)28-13-16-6-8-33-9-7-16/h1-5,10-12,15-16,28H,6-9,13-14H2,(H3,27,29,30)/f/h29H,27H2
InChI_3D	1S/C25H26ClN5O2/c26-20-3-1-2-17(10-20)14-31-15-18(4-5-23(31)32)19-11-21(24-22(12-19)29-30-25(24)27)28-13-16-6-8-33-9-7-16/h1-5,10-12,15-16,28H,6-9,13-14H2,(H3,27,29,30)
AuxInfo	1/1/N:1,2,3,14,15,19,20,21,22,6,5,4,25,24,16,23,9,17,8,12,11,10,18,7,13,33,29,30,27,26,28,31,32/E:(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s5;s2d6;s4d7;d5s7;d3s6;s7;;d14;;s8s14d16;s15;;;s19;s20;s19s20;s9;s23;d13;s10s26;s16s18s24;s13;s11s25;d18;s21s22;s12;s1;s2;s3;s4;s5;s6;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s27;s29;s29;s30;/rC:-2.6265,6.5098,0;-2.6178,5.5099,0;-1.7589,7.0175,0;.868,1.5137,0;;-.8827,5.52,0;1.736,-.0013,0;0,1.0058,0;-1.7503,5.0124,0;1.736,1.0058,0;.868,-.4979,0;-.8826,6.5252,0;2.6938,-.3126,0;-1.7328,1.002,0;-2.6025,1.4957,0;-.8719,2.5085,0;-.8675,1.5033,0;-2.6068,2.5009,0;-2.5005,-3.0408,0;-.8711,-3.6367,0;-2.8458,-3.9849,0;-1.2163,-4.5808,0;-1.5149,-2.8716,0;-1.7459,4.0124,0;.0011,-1.9974,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7416,3.0124,0;3.0028,-1.2637,0;.8674,-1.4979,0;-3.4765,2.9946,0;-2.2054,-4.7597,0;-.0195,7.0302,0;-3.0613,6.7567,0;-3.0493,5.2573,0;-1.7633,7.5175,0;.868,2.0137,0;-.4327,-.2506,0;-.449,5.2713,0;-1.7306,.502,0;-3.034,1.2432,0;-.4392,2.7591,0;-2.4988,-2.5408,0;-2.9927,-2.9528,0;-.4382,-3.887,0;-.5498,-3.2536,0;-3.2779,-3.7334,0;-3.1692,-4.3662,0;-1.2151,-5.0808,0;-.7239,-4.6674,0;-1.6847,-2.4013,0;-1.2459,4.0146,0;-2.2459,4.0102,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5196282
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196282.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196282.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196282.sdf