CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194077 (2536648)

Formula C₂₅H₁₈N₄O₂

MW 406.44

InChIKey DREVNKVYPWYDHU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.9759

PSA 91.76

MR 118.968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.96431

PM7_Total_Energy_ev -4646.99873

PM7_Electronic_Energy_ev -39134.84839

PM7_Dipole_Debye 2.48473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 407.35

PM7_COSMO_Volue_cubic_ang 476.04

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.027

PM7_Global_Hardness_ev 3.5135

PM7_Global_Softness_ev 0.2846164792941511

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -0.878375

PM7_Electrophilicity_ev 3.4890212395047673

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

SMILES c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C25H18N4O2/c30-25(31)18-12-10-17(11-13-18)23-24(16-6-2-1-3-7-16)29-28-22(27-23)14-19-15-26-21-9-5-4-8-20(19)21/h1-13,15,26H,14H2,(H,30,31)/f/h30H

InChI_3D 1S/C25H18N4O2/c30-25(31)18-12-10-17(11-13-18)23-24(16-6-2-1-3-7-16)29-28-22(27-23)14-19-15-26-21-9-5-4-8-20(19)21/h1-13,15,26H,14H2,(H,30,31)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,13,9,10,11,12,25,14,16,17,18,19,15,20,23,21,22,24,29,26,28,27,30,31/E:(2,3)(6,7)(10,11)(12,13)(30,31)/F:1,3,4,2,5,7,8,6,13,9,10,11,12,25,14,16,17,18,19,15,20,23,21,22,24,29,26,28,27,31,30/E:(2,3)(6,7)(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s17;s16d21;;s18;s19s23;s21d23;s22;s23d27;s14s20;d24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s29;s31;/rC:5.1087,-7.693,0;;4.1291,-7.4922,0;5.7768,-6.9489,0;0,1.0058,0;.868,-.4978,0;3.8143,-6.5375,0;5.462,-5.9942,0;6.2463,-2.8319,0;5.8904,-4.53,0;7.2301,-3.0381,0;6.8743,-4.7362,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.4792,-5.7837,0;5.5815,-3.5789,0;7.5491,-3.9913,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;8.5278,-4.1964,0;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;8.8396,-5.1466,0;9.1949,-3.4513,0;5.2653,-8.1678,0;-.4327,-.2506,0;3.7967,-7.8657,0;6.2662,-7.0514,0;-.4337,1.2545,0;.8677,-.9978,0;3.3245,-6.4372,0;5.7961,-5.6222,0;6.0898,-2.357,0;5.5564,-4.902,0;7.5626,-2.6646,0;7.0287,-5.2117,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;9.6842,-3.5539,0;

Duplicates CHEMBL5194077

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194077.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194077.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194077.sdf

Formula	C₂₅H₁₈N₄O₂
MW	406.44
InChIKey	DREVNKVYPWYDHU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.9759
PSA	91.76
MR	118.968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.96431
PM7_Total_Energy_ev	-4646.99873
PM7_Electronic_Energy_ev	-39134.84839
PM7_Dipole_Debye	2.48473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	407.35
PM7_COSMO_Volue_cubic_ang	476.04
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.027
PM7_Global_Hardness_ev	3.5135
PM7_Global_Softness_ev	0.2846164792941511
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-0.878375
PM7_Electrophilicity_ev	3.4890212395047673
OPENEYE_Name	4-[3-(1~{H}-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]benzoic acid
SMILES	c1ccc(cc1)c2c(nc(nn2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1nc(nnc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C25H18N4O2/c30-25(31)18-12-10-17(11-13-18)23-24(16-6-2-1-3-7-16)29-28-22(27-23)14-19-15-26-21-9-5-4-8-20(19)21/h1-13,15,26H,14H2,(H,30,31)/f/h30H
InChI_3D	1S/C25H18N4O2/c30-25(31)18-12-10-17(11-13-18)23-24(16-6-2-1-3-7-16)29-28-22(27-23)14-19-15-26-21-9-5-4-8-20(19)21/h1-13,15,26H,14H2,(H,30,31)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,13,9,10,11,12,25,14,16,17,18,19,15,20,23,21,22,24,29,26,28,27,30,31/E:(2,3)(6,7)(10,11)(12,13)(30,31)/F:1,3,4,2,5,7,8,6,13,9,10,11,12,25,14,16,17,18,19,15,20,23,21,22,24,29,26,28,27,31,30/E:(2,3)(6,7)(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;d9;s10;s5;;d6;d7s8;s9d10;s11d12;d14s15;d13s15;s17;s16d21;;s18;s19s23;s21d23;s22;s23d27;s14s20;d24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s29;s31;/rC:5.1087,-7.693,0;;4.1291,-7.4922,0;5.7768,-6.9489,0;0,1.0058,0;.868,-.4978,0;3.8143,-6.5375,0;5.462,-5.9942,0;6.2463,-2.8319,0;5.8904,-4.53,0;7.2301,-3.0381,0;6.8743,-4.7362,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.4792,-5.7837,0;5.5815,-3.5789,0;7.5491,-3.9913,0;2.6938,-.3125,0;1.736,1.0058,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;8.5278,-4.1964,0;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;8.8396,-5.1466,0;9.1949,-3.4513,0;5.2653,-8.1678,0;-.4327,-.2506,0;3.7967,-7.8657,0;6.2662,-7.0514,0;-.4337,1.2545,0;.8677,-.9978,0;3.3245,-6.4372,0;5.7961,-5.6222,0;6.0898,-2.357,0;5.5564,-4.902,0;7.5626,-2.6646,0;7.0287,-5.2117,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;9.6842,-3.5539,0;
Duplicates	CHEMBL5194077
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194077.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194077.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194077.sdf