CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193904 (2536459)

Formula C₃₀H₂₆N₆O₂

MW 502.57

InChIKey IQMQLDYJSJCZAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.8

logP 4.0677

PSA 95.08

MR 153.139

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.4389

PM7_Total_Energy_ev -5741.50166

PM7_Electronic_Energy_ev -54746.35155

PM7_Dipole_Debye 2.76899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 493.9

PM7_COSMO_Volue_cubic_ang 605.83

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 3.1721164174972314

OPENEYE_Name 4-[4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]benzoyl]-1-methyl-piperazin-2-one

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)N6CC(=O)N(CC6)C

Canonical_SMILES O=C1CN(CCN1C)C(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C30H26N6O2/c1-35-15-16-36(19-27(35)37)30(38)22-13-11-21(12-14-22)29-28(20-7-3-2-4-8-20)32-26(33-34-29)17-23-18-31-25-10-6-5-9-24(23)25/h2-14,18,31H,15-17,19H2,1H3

InChI_3D 1S/C30H26N6O2/c1-35-15-16-36(19-27(35)37)30(38)22-13-11-21(12-14-22)29-28(20-7-3-2-4-8-20)32-26(33-34-29)17-23-18-31-25-10-6-5-9-24(23)25/h2-14,18,31H,15-17,19H2,1H3

AuxInfo 1/0/N:29,1,3,4,2,5,7,8,6,13,9,10,11,12,27,28,30,14,26,16,17,18,19,15,20,23,24,21,22,25,34,31,33,32,35,36,37,38/E:(3,4)(7,8)(11,12)(13,14)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;;s18;s24;;s27;;s19s23;s21d23;s22;s23d32;s14s20;s24s27s29;s25s26s28;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s34;/rC:8.2832,-4.1451,0;;7.6183,-4.8921,0;7.9742,-3.194,0;0,1.0058,0;.868,-.4978,0;6.6345,-4.6859,0;6.9904,-2.9878,0;5.224,-5.2722,0;3.5762,-5.8156,0;5.5388,-6.2269,0;3.891,-6.7702,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.3155,-3.7327,0;4.2443,-5.0714,0;4.8739,-6.9807,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;7.7052,-10.0036,0;5.4219,-8.6427,0;6.7212,-9.7989,0;8.0585,-8.3052,0;7.0744,-8.1005,0;9.3481,-9.4594,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;8.369,-9.2557,0;6.4009,-8.8463,0;8.0197,-10.9529,0;4.756,-9.3887,0;8.7725,-4.2477,0;-.4327,-.2506,0;7.7749,-5.367,0;8.3082,-2.822,0;-.4337,1.2545,0;.8677,-.9978,0;6.3021,-5.0594,0;6.8359,-2.5123,0;5.5564,-4.8987,0;3.0869,-5.713,0;6.0286,-6.3273,0;3.557,-7.1423,0;.868,2.0138,0;3.7858,.5023,0;6.7068,-10.2987,0;6.2266,-9.8726,0;8.0742,-7.8054,0;8.5534,-8.2343,0;6.6503,-7.8357,0;7.2606,-7.6364,0;9.4499,-8.9699,0;9.2462,-9.9489,0;9.8376,-9.5612,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5193904

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193904.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193904.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193904.sdf

Formula	C₃₀H₂₆N₆O₂
MW	502.57
InChIKey	IQMQLDYJSJCZAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.8
logP	4.0677
PSA	95.08
MR	153.139
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.4389
PM7_Total_Energy_ev	-5741.50166
PM7_Electronic_Energy_ev	-54746.35155
PM7_Dipole_Debye	2.76899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	493.9
PM7_COSMO_Volue_cubic_ang	605.83
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	3.1721164174972314
OPENEYE_Name	4-[4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]benzoyl]-1-methyl-piperazin-2-one
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)N6CC(=O)N(CC6)C
Canonical_SMILES	O=C1CN(CCN1C)C(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C30H26N6O2/c1-35-15-16-36(19-27(35)37)30(38)22-13-11-21(12-14-22)29-28(20-7-3-2-4-8-20)32-26(33-34-29)17-23-18-31-25-10-6-5-9-24(23)25/h2-14,18,31H,15-17,19H2,1H3
InChI_3D	1S/C30H26N6O2/c1-35-15-16-36(19-27(35)37)30(38)22-13-11-21(12-14-22)29-28(20-7-3-2-4-8-20)32-26(33-34-29)17-23-18-31-25-10-6-5-9-24(23)25/h2-14,18,31H,15-17,19H2,1H3
AuxInfo	1/0/N:29,1,3,4,2,5,7,8,6,13,9,10,11,12,27,28,30,14,26,16,17,18,19,15,20,23,24,21,22,25,34,31,33,32,35,36,37,38/E:(3,4)(7,8)(11,12)(13,14)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;;s18;s24;;s27;;s19s23;s21d23;s22;s23d32;s14s20;s24s27s29;s25s26s28;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s34;/rC:8.2832,-4.1451,0;;7.6183,-4.8921,0;7.9742,-3.194,0;0,1.0058,0;.868,-.4978,0;6.6345,-4.6859,0;6.9904,-2.9878,0;5.224,-5.2722,0;3.5762,-5.8156,0;5.5388,-6.2269,0;3.891,-6.7702,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.3155,-3.7327,0;4.2443,-5.0714,0;4.8739,-6.9807,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;7.7052,-10.0036,0;5.4219,-8.6427,0;6.7212,-9.7989,0;8.0585,-8.3052,0;7.0744,-8.1005,0;9.3481,-9.4594,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;8.369,-9.2557,0;6.4009,-8.8463,0;8.0197,-10.9529,0;4.756,-9.3887,0;8.7725,-4.2477,0;-.4327,-.2506,0;7.7749,-5.367,0;8.3082,-2.822,0;-.4337,1.2545,0;.8677,-.9978,0;6.3021,-5.0594,0;6.8359,-2.5123,0;5.5564,-4.8987,0;3.0869,-5.713,0;6.0286,-6.3273,0;3.557,-7.1423,0;.868,2.0138,0;3.7858,.5023,0;6.7068,-10.2987,0;6.2266,-9.8726,0;8.0742,-7.8054,0;8.5534,-8.2343,0;6.6503,-7.8357,0;7.2606,-7.6364,0;9.4499,-8.9699,0;9.2462,-9.9489,0;9.8376,-9.5612,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5193904
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193904.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193904.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193904.sdf