CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07382_t1 (6821)

Formula C₁₇H₁₆N₈

MW 332.37

InChIKey WJNBSTLIALIIEW-GCKGKUMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 3.5866

PSA 107.2

MR 95.3828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.14026

PM7_Total_Energy_ev -3790.2826

PM7_Electronic_Energy_ev -29648.83883

PM7_Dipole_Debye 4.59884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 338.74

PM7_COSMO_Volue_cubic_ang 391.29

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 2.6075545714285715

OPENEYE_Name ~{N}2-(3~{H}-benzimidazol-5-yl)-~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)pyrimidine-2,4-diamine

SMILES c1cc(cc2c1nc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5

Canonical_SMILES c1cc(nc(n1)Nc1ccc2c(c1)[nH]cn2)Nc1n[nH]c(c1)C1CC1

InChI 1/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)/f/h20-22,24H

InChI_3D 1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)

AuxInfo 1/1/N:15,16,2,1,3,6,4,5,7,17,10,9,11,8,12,13,14,18,22,19,24,25,21,20,23/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;s1d8;s2d4;d5;s3;s5;;;s15;s11s15s16;s6d14;s7s8;s11;d12s14;d7s9;d13s20;s10s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s19;s20;s24;s25;/rC:.868,-.4979,0;;-3.461,-.0144,0;.868,1.5137,0;-1.6087,-2.9961,0;-3.4668,.9907,0;3.2858,.5022,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;-.628,-3.199,0;-2.5907,-.5069,0;-1.716,-2.0019,0;-1.732,1.0008,0;-1.0453,-4.6752,0;-.1448,-5.1101,0;-.2175,-4.1108,0;-2.6024,1.5032,0;2.6938,1.3168,0;-.1298,-2.3301,0;-1.7262,-.0043,0;2.6938,-.3126,0;-.8057,-1.5869,0;-.8675,1.5033,0;-2.5849,-1.5069,0;.8677,-.9979,0;-.4327,-.2506,0;-3.8922,-.2675,0;.868,2.0137,0;-1.9789,-3.3321,0;-3.902,1.2369,0;3.7858,.5022,0;-1.3375,-5.0809,0;-1.3943,-4.3171,0;.3526,-5.1608,0;-.281,-5.5912,0;.2673,-3.9882,0;2.8483,1.7923,0;.3672,-2.2759,0;-.8689,2.0033,0;-3.0165,-1.7594,0;

Duplicates DB07382_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t1.sdf

Formula	C₁₇H₁₆N₈
MW	332.37
InChIKey	WJNBSTLIALIIEW-GCKGKUMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	3.5866
PSA	107.2
MR	95.3828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.14026
PM7_Total_Energy_ev	-3790.2826
PM7_Electronic_Energy_ev	-29648.83883
PM7_Dipole_Debye	4.59884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	338.74
PM7_COSMO_Volue_cubic_ang	391.29
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	2.6075545714285715
OPENEYE_Name	~{N}2-(3~{H}-benzimidazol-5-yl)-~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1nc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5
Canonical_SMILES	c1cc(nc(n1)Nc1ccc2c(c1)[nH]cn2)Nc1n[nH]c(c1)C1CC1
InChI	1/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)/f/h20-22,24H
InChI_3D	1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
AuxInfo	1/1/N:15,16,2,1,3,6,4,5,7,17,10,9,11,8,12,13,14,18,22,19,24,25,21,20,23/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;s1d8;s2d4;d5;s3;s5;;;s15;s11s15s16;s6d14;s7s8;s11;d12s14;d7s9;d13s20;s10s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s19;s20;s24;s25;/rC:.868,-.4979,0;;-3.461,-.0144,0;.868,1.5137,0;-1.6087,-2.9961,0;-3.4668,.9907,0;3.2858,.5022,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;-.628,-3.199,0;-2.5907,-.5069,0;-1.716,-2.0019,0;-1.732,1.0008,0;-1.0453,-4.6752,0;-.1448,-5.1101,0;-.2175,-4.1108,0;-2.6024,1.5032,0;2.6938,1.3168,0;-.1298,-2.3301,0;-1.7262,-.0043,0;2.6938,-.3126,0;-.8057,-1.5869,0;-.8675,1.5033,0;-2.5849,-1.5069,0;.8677,-.9979,0;-.4327,-.2506,0;-3.8922,-.2675,0;.868,2.0137,0;-1.9789,-3.3321,0;-3.902,1.2369,0;3.7858,.5022,0;-1.3375,-5.0809,0;-1.3943,-4.3171,0;.3526,-5.1608,0;-.281,-5.5912,0;.2673,-3.9882,0;2.8483,1.7923,0;.3672,-2.2759,0;-.8689,2.0033,0;-3.0165,-1.7594,0;
Duplicates	DB07382_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t1.sdf