CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194648 (2537278)

Formula C₂₇H₂₃N₅O₂

MW 449.51

InChIKey RVQCPGWNSUEACM-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.3907

PSA 103.79

MR 130.974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.85539

PM7_Total_Energy_ev -5146.31518

PM7_Electronic_Energy_ev -45377.18285

PM7_Dipole_Debye 3.15516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 459.29

PM7_COSMO_Volue_cubic_ang 534.9

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 3.1822933038184837

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

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

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

InChI 1/C27H23N5O2/c33-15-14-28-27(34)20-12-10-19(11-13-20)26-25(18-6-2-1-3-7-18)30-24(31-32-26)16-21-17-29-23-9-5-4-8-22(21)23/h1-13,17,29,33H,14-16H2,(H,28,34)/f/h28H

InChI_3D 1S/C27H23N5O2/c33-15-14-28-27(34)20-12-10-19(11-13-20)26-25(18-6-2-1-3-7-18)30-24(31-32-26)16-21-17-29-23-9-5-4-8-22(21)23/h1-13,17,29,33H,14-16H2,(H,28,34)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,13,9,10,11,12,26,27,25,14,16,17,18,19,15,20,23,21,22,24,32,31,28,30,29,34,33/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;s19s23;;s26;s21d23;s22;s23d29;s14s20;s24s26;d24;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s31;s32;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;5.187,-7.9304,0;3.0028,-1.2636,0;6.4792,-9.0838,0;6.7924,-10.0335,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;6.1661,-8.1341,0;4.5211,-8.6765,0;7.1055,-10.9832,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;6.0044,-9.2403,0;6.9541,-8.9272,0;7.2672,-9.8769,0;6.3175,-10.19,0;2.8483,1.7924,0;6.499,-7.761,0;7.5951,-11.085,0;

Duplicates CHEMBL5194648

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194648.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194648.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194648.sdf

Formula	C₂₇H₂₃N₅O₂
MW	449.51
InChIKey	RVQCPGWNSUEACM-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.3907
PSA	103.79
MR	130.974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.85539
PM7_Total_Energy_ev	-5146.31518
PM7_Electronic_Energy_ev	-45377.18285
PM7_Dipole_Debye	3.15516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	459.29
PM7_COSMO_Volue_cubic_ang	534.9
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	3.1822933038184837
OPENEYE_Name	~{N}-(2-hydroxyethyl)-4-[3-(1~{H}-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]benzamide
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)NCCO
Canonical_SMILES	OCCNC(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C27H23N5O2/c33-15-14-28-27(34)20-12-10-19(11-13-20)26-25(18-6-2-1-3-7-18)30-24(31-32-26)16-21-17-29-23-9-5-4-8-22(21)23/h1-13,17,29,33H,14-16H2,(H,28,34)/f/h28H
InChI_3D	1S/C27H23N5O2/c33-15-14-28-27(34)20-12-10-19(11-13-20)26-25(18-6-2-1-3-7-18)30-24(31-32-26)16-21-17-29-23-9-5-4-8-22(21)23/h1-13,17,29,33H,14-16H2,(H,28,34)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,13,9,10,11,12,26,27,25,14,16,17,18,19,15,20,23,21,22,24,32,31,28,30,29,34,33/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s16;s17d21;;s18;s19s23;;s26;s21d23;s22;s23d29;s14s20;s24s26;d24;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s31;s32;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;5.187,-7.9304,0;3.0028,-1.2636,0;6.4792,-9.0838,0;6.7924,-10.0335,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;6.1661,-8.1341,0;4.5211,-8.6765,0;7.1055,-10.9832,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;6.0044,-9.2403,0;6.9541,-8.9272,0;7.2672,-9.8769,0;6.3175,-10.19,0;2.8483,1.7924,0;6.499,-7.761,0;7.5951,-11.085,0;
Duplicates	CHEMBL5194648
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194648.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194648.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194648.sdf