CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07382_t0 (6820)

Formula C₁₇H₁₆N₈

MW 332.37

InChIKey WJNBSTLIALIIEW-UXVYGVCGNA-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 1.33

logP 3.5866

PSA 107.2

MR 95.3828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.62983

PM7_Total_Energy_ev -3790.06762

PM7_Electronic_Energy_ev -29597.2394

PM7_Dipole_Debye 3.33435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 338.83

PM7_COSMO_Volue_cubic_ang 386.87

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.5832654926014924

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

SMILES c1cc(cc2c1[nH]cn2)Nc3nccc(n3)Nc4cc(n[nH]4)C5CC5

Canonical_SMILES c1cc(nc(n1)Nc1ccc2c(c1)nc[nH]2)Nc1[nH]nc(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/h19,21-22,25H

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;s5;s3;d5;;;s15;s11s15s16;s6d14;d7s8;d11;d12s14;s7s9;s13s20;s10s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s22;s23;s24;s25;/rC:.868,.5079,0;;-3.4654,-.0005,0;.868,-1.5037,0;-4.376,1.59,0;-3.4668,-1.0056,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-5.043,2.335,0;-2.5972,.4958,0;-3.461,1.997,0;-1.732,-1.0082,0;-6.3144,3.1932,0;-7.0093,2.474,0;-6.0375,2.2303,0;-2.6002,-1.5144,0;2.6938,-1.3184,0;-4.5455,3.2029,0;-1.7306,-.0031,0;2.6938,.311,0;-3.563,2.9934,0;-.8653,-1.507,0;-2.5957,1.4958,0;.868,1.0079,0;-.4337,.2487,0;-3.8976,.2507,0;.8677,-2.0037,0;-4.4808,1.1011,0;-3.901,-1.2537,0;3.7858,-.5036,0;-6.6084,3.5976,0;-5.8652,3.4126,0;-7.2131,2.0174,0;-7.4236,2.7538,0;-6.0726,1.7316,0;2.8483,.7865,0;-3.1909,3.3273,0;-.8646,-2.007,0;-2.1623,1.7451,0;

Duplicates DB07382_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t0.sdf

Formula	C₁₇H₁₆N₈
MW	332.37
InChIKey	WJNBSTLIALIIEW-UXVYGVCGNA-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	1.33
logP	3.5866
PSA	107.2
MR	95.3828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.62983
PM7_Total_Energy_ev	-3790.06762
PM7_Electronic_Energy_ev	-29597.2394
PM7_Dipole_Debye	3.33435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	338.83
PM7_COSMO_Volue_cubic_ang	386.87
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.5832654926014924
OPENEYE_Name	~{N}2-(1~{H}-benzimidazol-5-yl)-~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1[nH]cn2)Nc3nccc(n3)Nc4cc(n[nH]4)C5CC5
Canonical_SMILES	c1cc(nc(n1)Nc1ccc2c(c1)nc[nH]2)Nc1[nH]nc(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/h19,21-22,25H
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;s5;s3;d5;;;s15;s11s15s16;s6d14;d7s8;d11;d12s14;s7s9;s13s20;s10s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s22;s23;s24;s25;/rC:.868,.5079,0;;-3.4654,-.0005,0;.868,-1.5037,0;-4.376,1.59,0;-3.4668,-1.0056,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-5.043,2.335,0;-2.5972,.4958,0;-3.461,1.997,0;-1.732,-1.0082,0;-6.3144,3.1932,0;-7.0093,2.474,0;-6.0375,2.2303,0;-2.6002,-1.5144,0;2.6938,-1.3184,0;-4.5455,3.2029,0;-1.7306,-.0031,0;2.6938,.311,0;-3.563,2.9934,0;-.8653,-1.507,0;-2.5957,1.4958,0;.868,1.0079,0;-.4337,.2487,0;-3.8976,.2507,0;.8677,-2.0037,0;-4.4808,1.1011,0;-3.901,-1.2537,0;3.7858,-.5036,0;-6.6084,3.5976,0;-5.8652,3.4126,0;-7.2131,2.0174,0;-7.4236,2.7538,0;-6.0726,1.7316,0;2.8483,.7865,0;-3.1909,3.3273,0;-.8646,-2.007,0;-2.1623,1.7451,0;
Duplicates	DB07382_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07382_t0.sdf