CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02862_p7 (3135)

Formula C₁₄H₁₇N₂O₄

MW 277.3

InChIKey DLVNFMROYKHANV-YHOFYAQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 0.0665

PSA 101.64

MR 71.8079

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.67994

PM7_Total_Energy_ev -3495.81605

PM7_Electronic_Energy_ev -24574.67541

PM7_Dipole_Debye 3.67612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.575

PM7_LUMO_Energy_ev -4.079

PM7_COSMO_Area_square_ang 285.3

PM7_COSMO_Volue_cubic_ang 319.62

PM7_Electron_Affinity_ev 4.079

PM7_Ionization_Energy_ev 12.575

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -8.327

PM7_Electronigativity_ev 8.327

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 8.161361699623352

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

SMILES c1ccc(cc1)c2cn3c([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)c1ccccc1)O

InChI 1/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/p+1/fC14H17N2O4/h15H/q+1

InChI_3D 1S/C14H17N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,15,17-20H,7H2/t10-,11-,12+,13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,14,7,8,13,12,11,10,9,15,16,20,19,18,17/E:(2,3)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;;s9;s10;s11;s12;s13;s8d9;s6s9s13;s10;s11;s12;s14;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s14;s17;s18;s19;s20;s15;/rC:6.2962,-.5034,0;5.7987,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;1.9906,-2.8462,0;2.6938,.311,0;1.736,-1.0071,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.5955,-2.6514,0;2.6321,-3.6133,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;2.8483,-1.7939,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;.5468,-1.8869,0;2.3742,-2.5254,0;1.6071,-3.1669,0;-.0894,2.3165,0;-2.045,.0752,0;-1.0877,-2.7391,0;3.1247,-3.5273,0;2.8483,.7865,0;

Duplicates DB02862_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p7.sdf

Formula	C₁₄H₁₇N₂O₄
MW	277.3
InChIKey	DLVNFMROYKHANV-YHOFYAQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	0.0665
PSA	101.64
MR	71.8079
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.67994
PM7_Total_Energy_ev	-3495.81605
PM7_Electronic_Energy_ev	-24574.67541
PM7_Dipole_Debye	3.67612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.575
PM7_LUMO_Energy_ev	-4.079
PM7_COSMO_Area_square_ang	285.3
PM7_COSMO_Volue_cubic_ang	319.62
PM7_Electron_Affinity_ev	4.079
PM7_Ionization_Energy_ev	12.575
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-8.327
PM7_Electronigativity_ev	8.327
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	8.161361699623352
OPENEYE_Name	(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-6,7,8-triol
SMILES	c1ccc(cc1)c2cn3c([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)c1ccccc1)O
InChI	1/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/p+1/fC14H17N2O4/h15H/q+1
InChI_3D	1S/C14H17N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,15,17-20H,7H2/t10-,11-,12+,13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,14,7,8,13,12,11,10,9,15,16,20,19,18,17/E:(2,3)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;;s9;s10;s11;s12;s13;s8d9;s6s9s13;s10;s11;s12;s14;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s14;s17;s18;s19;s20;s15;/rC:6.2962,-.5034,0;5.7987,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;1.9906,-2.8462,0;2.6938,.311,0;1.736,-1.0071,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.5955,-2.6514,0;2.6321,-3.6133,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;2.8483,-1.7939,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;.5468,-1.8869,0;2.3742,-2.5254,0;1.6071,-3.1669,0;-.0894,2.3165,0;-2.045,.0752,0;-1.0877,-2.7391,0;3.1247,-3.5273,0;2.8483,.7865,0;
Duplicates	DB02862_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02862_p7.sdf