CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199559 (2542539)

Formula C₂₆H₂₁N₅O

MW 419.48

InChIKey HGBUNPKEWVTETN-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.0282

PSA 83.56

MR 125.005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.16916

PM7_Total_Energy_ev -4701.16246

PM7_Electronic_Energy_ev -40913.90397

PM7_Dipole_Debye 4.93694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 431.43

PM7_COSMO_Volue_cubic_ang 499

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 3.2104450949147845

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

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

Canonical_SMILES CNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C26H21N5O/c1-27-26(32)19-13-11-18(12-14-19)25-24(17-7-3-2-4-8-17)29-23(30-31-25)15-20-16-28-22-10-6-5-9-21(20)22/h2-14,16,28H,15H2,1H3,(H,27,32)/f/h27H

InChI_3D 1S/C26H21N5O/c1-27-26(32)19-13-11-18(12-14-19)25-24(17-7-3-2-4-8-17)29-23(30-31-25)15-20-16-28-22-10-6-5-9-21(20)22/h2-14,16,28H,15H2,1H3,(H,27,32)

AuxInfo 1/1/N:25,1,3,4,2,5,7,8,6,13,9,10,11,12,26,14,16,17,18,19,15,20,23,21,22,24,31,30,27,29,28,32/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;;s19s23;s21d23;s22;s23d28;s14s20;s24s25;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s30;s31;/rC:.424,-6.6983,0;;1.401,-6.9119,0;.1151,-5.7472,0;0,1.0058,0;.868,-.4978,0;2.0758,-6.1669,0;.7899,-5.0021,0;3.5616,-5.8123,0;5.214,-5.2835,0;3.8679,-6.7697,0;5.5204,-6.2409,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.7737,-5.2082,0;4.2362,-5.0741,0;4.8489,-6.9888,0;2.6938,-.3125,0;1.736,1.0058,0;2.9485,-3.9112,0;3.9314,-4.1217,0;3.3117,-2.2146,0;5.3823,-8.6556,0;3.7326,-9.1835,0;3.0028,-1.2636,0;2.6436,-2.9587,0;4.6095,-3.3797,0;4.2947,-2.4251,0;2.6938,1.3169,0;4.7098,-9.3957,0;6.3595,-8.8678,0;.0884,-7.0689,0;-.4327,-.2506,0;1.5534,-7.3881,0;-.3739,-5.6425,0;-.4337,1.2545,0;.8677,-.9978,0;2.5642,-6.2737,0;.6354,-4.5266,0;3.0731,-5.7055,0;5.5497,-4.9129,0;3.5306,-7.1388,0;6.0093,-6.3456,0;.868,2.0138,0;3.7858,.5023,0;3.6265,-9.6721,0;3.8388,-8.6949,0;3.244,-9.0773,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.8622,-9.8719,0;

Duplicates CHEMBL5199559

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199559.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199559.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199559.sdf

Formula	C₂₆H₂₁N₅O
MW	419.48
InChIKey	HGBUNPKEWVTETN-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.0282
PSA	83.56
MR	125.005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.16916
PM7_Total_Energy_ev	-4701.16246
PM7_Electronic_Energy_ev	-40913.90397
PM7_Dipole_Debye	4.93694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	431.43
PM7_COSMO_Volue_cubic_ang	499
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	3.2104450949147845
OPENEYE_Name	4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C26H21N5O/c1-27-26(32)19-13-11-18(12-14-19)25-24(17-7-3-2-4-8-17)29-23(30-31-25)15-20-16-28-22-10-6-5-9-21(20)22/h2-14,16,28H,15H2,1H3,(H,27,32)/f/h27H
InChI_3D	1S/C26H21N5O/c1-27-26(32)19-13-11-18(12-14-19)25-24(17-7-3-2-4-8-17)29-23(30-31-25)15-20-16-28-22-10-6-5-9-21(20)22/h2-14,16,28H,15H2,1H3,(H,27,32)
AuxInfo	1/1/N:25,1,3,4,2,5,7,8,6,13,9,10,11,12,26,14,16,17,18,19,15,20,23,21,22,24,31,30,27,29,28,32/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;;s19s23;s21d23;s22;s23d28;s14s20;s24s25;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s30;s31;/rC:.424,-6.6983,0;;1.401,-6.9119,0;.1151,-5.7472,0;0,1.0058,0;.868,-.4978,0;2.0758,-6.1669,0;.7899,-5.0021,0;3.5616,-5.8123,0;5.214,-5.2835,0;3.8679,-6.7697,0;5.5204,-6.2409,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.7737,-5.2082,0;4.2362,-5.0741,0;4.8489,-6.9888,0;2.6938,-.3125,0;1.736,1.0058,0;2.9485,-3.9112,0;3.9314,-4.1217,0;3.3117,-2.2146,0;5.3823,-8.6556,0;3.7326,-9.1835,0;3.0028,-1.2636,0;2.6436,-2.9587,0;4.6095,-3.3797,0;4.2947,-2.4251,0;2.6938,1.3169,0;4.7098,-9.3957,0;6.3595,-8.8678,0;.0884,-7.0689,0;-.4327,-.2506,0;1.5534,-7.3881,0;-.3739,-5.6425,0;-.4337,1.2545,0;.8677,-.9978,0;2.5642,-6.2737,0;.6354,-4.5266,0;3.0731,-5.7055,0;5.5497,-4.9129,0;3.5306,-7.1388,0;6.0093,-6.3456,0;.868,2.0138,0;3.7858,.5023,0;3.6265,-9.6721,0;3.8388,-8.6949,0;3.244,-9.0773,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.8622,-9.8719,0;
Duplicates	CHEMBL5199559
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199559.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199559.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199559.sdf