CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01905_t0 (2141)

Formula C₁₅H₁₅N₄O₂

MW 283.31

InChIKey ZFCKHJJALHETHG-QLYXNUBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.2424

PSA 110.18

MR 82.2715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.86345

PM7_Total_Energy_ev -3373.03931

PM7_Electronic_Energy_ev -22915.81504

PM7_Dipole_Debye 15.77094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.98

PM7_LUMO_Energy_ev -4.46

PM7_COSMO_Area_square_ang 303.9

PM7_COSMO_Volue_cubic_ang 324.69

PM7_Electron_Affinity_ev 4.46

PM7_Ionization_Energy_ev 10.98

PM7_Energy_Gap_ev 6.52

PM7_Global_Hardness_ev 3.26

PM7_Global_Softness_ev 0.3067484662576687

PM7_Chemical_Potential_ev -7.72

PM7_Electronigativity_ev 7.72

PM7_Back_Donation_Energy_ev -0.815

PM7_Electrophilicity_ev 9.140858895705522

OPENEYE_Name [amino-[2-(2-hydroxy-5-methoxy-phenyl)-1~{H}-benzimidazol-5-yl]methylene]ammonium

SMILES c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3O)OC

Canonical_SMILES COc1ccc(c(c1)c1nc2c([nH]1)ccc(c2)C(=[NH2])N)O

InChI 1/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,1H3,(H3,16,17)(H,18,19)/p+1/fC15H15N4O2/h18H,16-17H2/q+1

InChI_3D 1S/C15H15N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,16-17H2,1H3,(H,18,19)

AuxInfo 1/1/N:15,1,3,2,4,6,5,8,11,7,10,9,12,14,13,18,19,17,16,20,21/E:(16,17)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s6;s2d9;s3d5;s4d7;s7;s8;;s9d13;s10s13;s14;d14;s12;s11s15;s1;s2;s3;s4;s5;s6;s15;s15;s15;s17;s18;s18;s19;s19;s20;/rC:;.868,.5079,0;6.2909,-.5124,0;5.7909,.3596,0;4.7859,-1.3755,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3755,0;4.7858,.3684,0;3.2858,-.5036,0;-.8653,-1.507,0;5.7809,-3.1076,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;4.2883,1.2359,0;6.2834,-2.243,0;-.4337,.2487,0;.868,1.0079,0;6.7909,-.5145,0;6.0434,.7912,0;4.5353,-1.8082,0;.8677,-2.0037,0;6.2132,-3.3588,0;5.3486,-2.8563,0;5.5296,-3.5398,0;2.8483,.7865,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;4.5395,1.6682,0;

Duplicates DB01905_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01905_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01905_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01905_t0.sdf

Formula	C₁₅H₁₅N₄O₂
MW	283.31
InChIKey	ZFCKHJJALHETHG-QLYXNUBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.2424
PSA	110.18
MR	82.2715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.86345
PM7_Total_Energy_ev	-3373.03931
PM7_Electronic_Energy_ev	-22915.81504
PM7_Dipole_Debye	15.77094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.98
PM7_LUMO_Energy_ev	-4.46
PM7_COSMO_Area_square_ang	303.9
PM7_COSMO_Volue_cubic_ang	324.69
PM7_Electron_Affinity_ev	4.46
PM7_Ionization_Energy_ev	10.98
PM7_Energy_Gap_ev	6.52
PM7_Global_Hardness_ev	3.26
PM7_Global_Softness_ev	0.3067484662576687
PM7_Chemical_Potential_ev	-7.72
PM7_Electronigativity_ev	7.72
PM7_Back_Donation_Energy_ev	-0.815
PM7_Electrophilicity_ev	9.140858895705522
OPENEYE_Name	[amino-[2-(2-hydroxy-5-methoxy-phenyl)-1~{H}-benzimidazol-5-yl]methylene]ammonium
SMILES	c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(ccc3O)OC
Canonical_SMILES	COc1ccc(c(c1)c1nc2c([nH]1)ccc(c2)C(=[NH2])N)O
InChI	1/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,1H3,(H3,16,17)(H,18,19)/p+1/fC15H15N4O2/h18H,16-17H2/q+1
InChI_3D	1S/C15H15N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,16-17H2,1H3,(H,18,19)
AuxInfo	1/1/N:15,1,3,2,4,6,5,8,11,7,10,9,12,14,13,18,19,17,16,20,21/E:(16,17)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s6;s2d9;s3d5;s4d7;s7;s8;;s9d13;s10s13;s14;d14;s12;s11s15;s1;s2;s3;s4;s5;s6;s15;s15;s15;s17;s18;s18;s19;s19;s20;/rC:;.868,.5079,0;6.2909,-.5124,0;5.7909,.3596,0;4.7859,-1.3755,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.7859,-1.3755,0;4.7858,.3684,0;3.2858,-.5036,0;-.8653,-1.507,0;5.7809,-3.1076,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;4.2883,1.2359,0;6.2834,-2.243,0;-.4337,.2487,0;.868,1.0079,0;6.7909,-.5145,0;6.0434,.7912,0;4.5353,-1.8082,0;.8677,-2.0037,0;6.2132,-3.3588,0;5.3486,-2.8563,0;5.5296,-3.5398,0;2.8483,.7865,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;-1.7328,-.5082,0;-2.1647,-1.2588,0;4.5395,1.6682,0;
Duplicates	DB01905_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01905_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01905_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01905_t0.sdf