CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04712_p7 (5040)

Formula C₁₅H₂₀N₃O₄

MW 306.34

InChIKey ADKWVGPRAQKVKB-IZTKGKKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -1.15

logP 0.0846

PSA 113.67

MR 80.1646

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.31211

PM7_Total_Energy_ev -3845.20095

PM7_Electronic_Energy_ev -28144.46747

PM7_Dipole_Debye 9.20529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.878

PM7_LUMO_Energy_ev -4.172

PM7_COSMO_Area_square_ang 319.45

PM7_COSMO_Volue_cubic_ang 355.32

PM7_Electron_Affinity_ev 4.172

PM7_Ionization_Energy_ev 10.878

PM7_Energy_Gap_ev 6.706

PM7_Global_Hardness_ev 3.353

PM7_Global_Softness_ev 0.29824038174768863

PM7_Chemical_Potential_ev -7.525

PM7_Electronigativity_ev 7.525

PM7_Back_Donation_Energy_ev -0.83825

PM7_Electrophilicity_ev 8.44402400835073

OPENEYE_Name (5~{R},6~{R},7~{S},8~{S})-2-(anilinomethyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-6,7,8-triol

SMILES c1ccc(cc1)NCc2cn3c([nH+]2)C(C(C(C3CO)O)O)O

Canonical_SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc([nH]2)CNc1ccccc1)O

InChI 1/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/p+1/fC15H20N3O4/h17H/q+1

InChI_3D 1S/C15H20N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16-17,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,14,6,15,7,8,13,12,11,10,9,18,16,17,22,21,20,19/E:(2,3)(4,5)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s10;s11;s12;s8;s13;s8d9;s6s9s13;s7s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s14;s15;s15;s18;s19;s20;s21;s22;s16;/rC:6.7912,-3.1105,0;5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;2.6938,-1.3184,0;5.7859,-1.3695,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.2858,-.5035,0;1.9906,-2.8462,0;2.6938,.311,0;1.736,-1.0071,0;5.2858,-.5035,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.5955,-2.6514,0;2.6321,-3.6133,0;7.0412,-3.5435,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;2.8483,-1.7939,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;.5468,-1.8869,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.3742,-2.5254,0;1.6071,-3.1669,0;5.5358,-.0705,0;-.0894,2.3165,0;-2.045,.0752,0;-1.0877,-2.7391,0;3.1247,-3.5273,0;2.8483,.7865,0;

Duplicates DB04712_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p7.sdf

Formula	C₁₅H₂₀N₃O₄
MW	306.34
InChIKey	ADKWVGPRAQKVKB-IZTKGKKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-1.15
logP	0.0846
PSA	113.67
MR	80.1646
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.31211
PM7_Total_Energy_ev	-3845.20095
PM7_Electronic_Energy_ev	-28144.46747
PM7_Dipole_Debye	9.20529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.878
PM7_LUMO_Energy_ev	-4.172
PM7_COSMO_Area_square_ang	319.45
PM7_COSMO_Volue_cubic_ang	355.32
PM7_Electron_Affinity_ev	4.172
PM7_Ionization_Energy_ev	10.878
PM7_Energy_Gap_ev	6.706
PM7_Global_Hardness_ev	3.353
PM7_Global_Softness_ev	0.29824038174768863
PM7_Chemical_Potential_ev	-7.525
PM7_Electronigativity_ev	7.525
PM7_Back_Donation_Energy_ev	-0.83825
PM7_Electrophilicity_ev	8.44402400835073
OPENEYE_Name	(5~{R},6~{R},7~{S},8~{S})-2-(anilinomethyl)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-6,7,8-triol
SMILES	c1ccc(cc1)NCc2cn3c([nH+]2)C(C(C(C3CO)O)O)O
Canonical_SMILES	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc([nH]2)CNc1ccccc1)O
InChI	1/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/p+1/fC15H20N3O4/h17H/q+1
InChI_3D	1S/C15H20N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16-17,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,14,6,15,7,8,13,12,11,10,9,18,16,17,22,21,20,19/E:(2,3)(4,5)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s10;s11;s12;s8;s13;s8d9;s6s9s13;s7s14;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s14;s15;s15;s18;s19;s20;s21;s22;s16;/rC:6.7912,-3.1105,0;5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;2.6938,-1.3184,0;5.7859,-1.3695,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.2858,-.5035,0;1.9906,-2.8462,0;2.6938,.311,0;1.736,-1.0071,0;5.2858,-.5035,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.5955,-2.6514,0;2.6321,-3.6133,0;7.0412,-3.5435,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;2.8483,-1.7939,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;.5468,-1.8869,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.3742,-2.5254,0;1.6071,-3.1669,0;5.5358,-.0705,0;-.0894,2.3165,0;-2.045,.0752,0;-1.0877,-2.7391,0;3.1247,-3.5273,0;2.8483,.7865,0;
Duplicates	DB04712_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04712_p7.sdf