CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03914_p7_t0 (4209)

Formula C₁₇H₁₉N₄O₄

MW 343.36

InChIKey COQNVMWLDCUFMG-XQIWJJKANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP -0.7651

PSA 138.75

MR 94.0911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.74506

PM7_Total_Energy_ev -4261.45356

PM7_Electronic_Energy_ev -34041.64905

PM7_Dipole_Debye 17.72889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.587

PM7_LUMO_Energy_ev -5.465

PM7_COSMO_Area_square_ang 329.98

PM7_COSMO_Volue_cubic_ang 398.54

PM7_Electron_Affinity_ev 5.465

PM7_Ionization_Energy_ev 11.587

PM7_Energy_Gap_ev 6.122

PM7_Global_Hardness_ev 3.061

PM7_Global_Softness_ev 0.3266906239790918

PM7_Chemical_Potential_ev -8.526

PM7_Electronigativity_ev 8.526

PM7_Back_Donation_Energy_ev -0.76525

PM7_Electrophilicity_ev 11.874007840574976

OPENEYE_Name 2-[(4~{Z})-2-[(1~{R},2~{R})-1-azaniumyl-2-hydroxy-propyl]-4-(1~{H}-indol-3-ylmethylene)-5-oxo-imidazol-3-ium-1-yl]acetate

SMILES c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=[NH+]3)C(C(C)O)[NH3+])CC(=O)[O-]

Canonical_SMILES OC(=O)Cn1c(=O)/c(=C/c2c[nH]c3c2cccc3)/[nH]c1[C@H]([C@H](O)C)[NH3+]

InChI 1/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,15,19,22H,8,18H2,1H3,(H,23,24)/p+1/fC17H19N4O4/h18,20H/q+1

InChI_3D 1S/C17H19N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,15,19-20,22H,8,18H2,1H3,(H,23,24)/p+1/b13-6-/t9-,15+/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,12,5,15,17,7,6,8,9,13,16,11,10,21,19,18,20,25,23,24,22/E:(23,24)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+NNN+OOO-OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s7w9;;;s13;s11;s14s16;s9d11;s5s8;s10s11s15;s16;d10;d13;s13;s17;s1;s2;s3;s4;s5;s12;s14;s14;s14;s15;s15;s16;s17;s19;s21;s21;s25;s18;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9809,-1.4715,0;4.3888,-2.3846,0;5.5939,-1.3025,0;3.0028,-1.2636,0;6.718,-3.775,0;5.6941,.9313,0;6.0511,-3.0299,0;6.5075,-.8958,0;6.1008,.0177,0;4.726,-.8025,0;2.6938,1.3169,0;5.3841,-2.2848,0;7.421,-.4891,0;3.8873,-3.2497,0;7.6968,-3.5699,0;6.4062,-4.7251,0;7.0143,.4244,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;5.2373,.728,0;6.1509,1.1347,0;5.4907,1.3881,0;6.4236,-2.6964,0;5.6785,-3.3634,0;6.7108,-1.3526,0;5.644,-.1856,0;2.8483,1.7924,0;7.2177,-.0323,0;7.6244,-.9459,0;7.0666,.9217,0;4.6739,-.3052,0;7.8778,-.2858,0;

Duplicates DB03914_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p7_t0.sdf

Formula	C₁₇H₁₉N₄O₄
MW	343.36
InChIKey	COQNVMWLDCUFMG-XQIWJJKANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	-0.7651
PSA	138.75
MR	94.0911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.74506
PM7_Total_Energy_ev	-4261.45356
PM7_Electronic_Energy_ev	-34041.64905
PM7_Dipole_Debye	17.72889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.587
PM7_LUMO_Energy_ev	-5.465
PM7_COSMO_Area_square_ang	329.98
PM7_COSMO_Volue_cubic_ang	398.54
PM7_Electron_Affinity_ev	5.465
PM7_Ionization_Energy_ev	11.587
PM7_Energy_Gap_ev	6.122
PM7_Global_Hardness_ev	3.061
PM7_Global_Softness_ev	0.3266906239790918
PM7_Chemical_Potential_ev	-8.526
PM7_Electronigativity_ev	8.526
PM7_Back_Donation_Energy_ev	-0.76525
PM7_Electrophilicity_ev	11.874007840574976
OPENEYE_Name	2-[(4~{Z})-2-[(1~{R},2~{R})-1-azaniumyl-2-hydroxy-propyl]-4-(1~{H}-indol-3-ylmethylene)-5-oxo-imidazol-3-ium-1-yl]acetate
SMILES	c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=[NH+]3)C(C(C)O)[NH3+])CC(=O)[O-]
Canonical_SMILES	OC(=O)Cn1c(=O)/c(=C/c2c[nH]c3c2cccc3)/[nH]c1[C@H]([C@H](O)C)[NH3+]
InChI	1/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,15,19,22H,8,18H2,1H3,(H,23,24)/p+1/fC17H19N4O4/h18,20H/q+1
InChI_3D	1S/C17H19N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,15,19-20,22H,8,18H2,1H3,(H,23,24)/p+1/b13-6-/t9-,15+/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,12,5,15,17,7,6,8,9,13,16,11,10,21,19,18,20,25,23,24,22/E:(23,24)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+NNN+OOO-OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s7w9;;;s13;s11;s14s16;s9d11;s5s8;s10s11s15;s16;d10;d13;s13;s17;s1;s2;s3;s4;s5;s12;s14;s14;s14;s15;s15;s16;s17;s19;s21;s21;s25;s18;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9809,-1.4715,0;4.3888,-2.3846,0;5.5939,-1.3025,0;3.0028,-1.2636,0;6.718,-3.775,0;5.6941,.9313,0;6.0511,-3.0299,0;6.5075,-.8958,0;6.1008,.0177,0;4.726,-.8025,0;2.6938,1.3169,0;5.3841,-2.2848,0;7.421,-.4891,0;3.8873,-3.2497,0;7.6968,-3.5699,0;6.4062,-4.7251,0;7.0143,.4244,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;5.2373,.728,0;6.1509,1.1347,0;5.4907,1.3881,0;6.4236,-2.6964,0;5.6785,-3.3634,0;6.7108,-1.3526,0;5.644,-.1856,0;2.8483,1.7924,0;7.2177,-.0323,0;7.6244,-.9459,0;7.0666,.9217,0;4.6739,-.3052,0;7.8778,-.2858,0;
Duplicates	DB03914_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p7_t0.sdf