CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12903 (10673)

Formula C₂₀H₁₆N₆O

MW 356.39

InChIKey BEMNJULZEQTDJY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.9327

PSA 105.38

MR 104.317

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.83989

PM7_Total_Energy_ev -4082.54707

PM7_Electronic_Energy_ev -31162.81648

PM7_Dipole_Debye 5.37221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 367.71

PM7_COSMO_Volue_cubic_ang 400.95

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.717

PM7_Global_Hardness_ev 3.8585

PM7_Global_Softness_ev 0.25916807049371515

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.964625

PM7_Electrophilicity_ev 2.9083719385771674

OPENEYE_Name [5-amino-1-(2-methyl-3~{H}-benzimidazol-5-yl)pyrazol-4-yl]-(1~{H}-indol-2-yl)methanone

SMILES c1ccc2c(c1)cc([nH]2)C(=O)c3cnn(c3N)c4ccc5c(c4)[nH]c(n5)C

Canonical_SMILES Cc1nc2c([nH]1)cc(cc2)n1ncc(c1N)C(=O)c1cc2c([nH]1)cccc2

InChI 1/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)/f/h24H

InChI_3D 1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)

AuxInfo 1/1/N:20,1,2,3,5,6,4,7,8,9,18,10,15,11,13,12,14,16,19,17,26,21,22,24,23,25,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3s7;s9;s4;d5s10;s8d12;s6d8;d7;d11;;s11s16;s18;d9;s12d18;s13s16;s14s18;s15s17s21;s17;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s23;s24;s26;s26;/rC:;0,1.0058,0;.868,-.4978,0;8.6309,-1.6687,0;.868,1.5138,0;7.7166,-1.2619,0;2.6938,-.3125,0;7.0071,-2.8561,0;4.3804,-1.2777,0;1.736,-.0012,0;4.7858,-.3636,0;8.7423,-2.6625,0;1.736,1.0058,0;7.9294,-3.2569,0;6.9047,-1.8556,0;3.2858,.5023,0;5.7817,-.4696,0;9.2507,-4.2107,0;4.2858,.5024,0;9.8409,-5.018,0;5.1207,-1.9506,0;9.559,-3.2519,0;2.6938,1.3169,0;8.2437,-4.2137,0;5.9911,-1.449,0;6.4509,.2735,0;4.7857,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.0343,-1.3734,0;.868,2.0138,0;7.6635,-.7648,0;2.8483,-.788,0;6.6035,-3.1512,0;3.8911,-1.3808,0;9.4373,-5.3131,0;10.2445,-4.7229,0;10.136,-5.4216,0;2.8483,1.7924,0;7.9511,-4.6191,0;6.94,.1696,0;6.2964,.7491,0;

Duplicates DB12903

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12903.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12903.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12903.sdf

Formula	C₂₀H₁₆N₆O
MW	356.39
InChIKey	BEMNJULZEQTDJY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.9327
PSA	105.38
MR	104.317
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.83989
PM7_Total_Energy_ev	-4082.54707
PM7_Electronic_Energy_ev	-31162.81648
PM7_Dipole_Debye	5.37221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	367.71
PM7_COSMO_Volue_cubic_ang	400.95
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.717
PM7_Global_Hardness_ev	3.8585
PM7_Global_Softness_ev	0.25916807049371515
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.964625
PM7_Electrophilicity_ev	2.9083719385771674
OPENEYE_Name	[5-amino-1-(2-methyl-3~{H}-benzimidazol-5-yl)pyrazol-4-yl]-(1~{H}-indol-2-yl)methanone
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)c3cnn(c3N)c4ccc5c(c4)[nH]c(n5)C
Canonical_SMILES	Cc1nc2c([nH]1)cc(cc2)n1ncc(c1N)C(=O)c1cc2c([nH]1)cccc2
InChI	1/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)/f/h24H
InChI_3D	1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)
AuxInfo	1/1/N:20,1,2,3,5,6,4,7,8,9,18,10,15,11,13,12,14,16,19,17,26,21,22,24,23,25,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3s7;s9;s4;d5s10;s8d12;s6d8;d7;d11;;s11s16;s18;d9;s12d18;s13s16;s14s18;s15s17s21;s17;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s23;s24;s26;s26;/rC:;0,1.0058,0;.868,-.4978,0;8.6309,-1.6687,0;.868,1.5138,0;7.7166,-1.2619,0;2.6938,-.3125,0;7.0071,-2.8561,0;4.3804,-1.2777,0;1.736,-.0012,0;4.7858,-.3636,0;8.7423,-2.6625,0;1.736,1.0058,0;7.9294,-3.2569,0;6.9047,-1.8556,0;3.2858,.5023,0;5.7817,-.4696,0;9.2507,-4.2107,0;4.2858,.5024,0;9.8409,-5.018,0;5.1207,-1.9506,0;9.559,-3.2519,0;2.6938,1.3169,0;8.2437,-4.2137,0;5.9911,-1.449,0;6.4509,.2735,0;4.7857,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.0343,-1.3734,0;.868,2.0138,0;7.6635,-.7648,0;2.8483,-.788,0;6.6035,-3.1512,0;3.8911,-1.3808,0;9.4373,-5.3131,0;10.2445,-4.7229,0;10.136,-5.4216,0;2.8483,1.7924,0;7.9511,-4.6191,0;6.94,.1696,0;6.2964,.7491,0;
Duplicates	DB12903
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12903.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12903.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12903.sdf