CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03914_p0_t0 (4207)

Formula C₁₇H₁₈N₄O₄

MW 342.35

InChIKey COQNVMWLDCUFMG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.78

logP 0.616

PSA 132.01

MR 99.5877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.59026

PM7_Total_Energy_ev -4255.89112

PM7_Electronic_Energy_ev -31970.83652

PM7_Dipole_Debye 5.60926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 349.67

PM7_COSMO_Volue_cubic_ang 396.32

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.305

PM7_Global_Hardness_ev 3.6525

PM7_Global_Softness_ev 0.2737850787132101

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -0.913125

PM7_Electrophilicity_ev 2.986115023956194

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

SMILES c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(C(C)O)N)CC(=O)O

Canonical_SMILES OC(=O)CN1C(=O)/C(=C/c2c[nH]c3c2cccc3)/N=C1[C@H]([C@H](O)C)N

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)/f/h23H

InChI_3D 1S/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)/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:14,1,2,3,4,12,5,15,17,7,6,8,9,13,16,11,10,21,19,18,20,25,24,23,22/rA:43cCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/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;s24;s25;/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;4.2126,-2.1848,0;4.9567,-1.5167,0;5.6174,-2.9954,0;3.2345,-1.9769,0;7.6501,-1.1942,0;7.6246,-5.225,0;6.7377,-1.6035,0;6.2865,-3.7386,0;6.9556,-4.4818,0;4.6211,-3.0991,0;2.6938,1.3169,0;5.8253,-2.0128,0;5.5433,-4.4077,0;4.8505,-.5224,0;8.4608,-1.7797,0;7.7518,-.1993,0;7.6987,-3.8127,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8999,-2.3484,0;7.9962,-4.8904,0;7.2531,-5.5595,0;7.9592,-5.5966,0;6.9424,-2.0597,0;6.5331,-1.1473,0;6.658,-3.4041,0;6.584,-4.8163,0;2.8483,1.7924,0;5.0678,-4.2532,0;5.6472,-4.8968,0;8.208,.0053,0;8.1742,-3.9672,0;

Duplicates DB03914_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t0.sdf

Formula	C₁₇H₁₈N₄O₄
MW	342.35
InChIKey	COQNVMWLDCUFMG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.78
logP	0.616
PSA	132.01
MR	99.5877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.59026
PM7_Total_Energy_ev	-4255.89112
PM7_Electronic_Energy_ev	-31970.83652
PM7_Dipole_Debye	5.60926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	349.67
PM7_COSMO_Volue_cubic_ang	396.32
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.305
PM7_Global_Hardness_ev	3.6525
PM7_Global_Softness_ev	0.2737850787132101
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-0.913125
PM7_Electrophilicity_ev	2.986115023956194
OPENEYE_Name	2-[(4~{Z})-2-[(1~{R},2~{R})-1-amino-2-hydroxy-propyl]-4-(1~{H}-indol-3-ylmethylene)-5-oxo-imidazol-1-yl]acetic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(C(C)O)N)CC(=O)O
Canonical_SMILES	OC(=O)CN1C(=O)/C(=C/c2c[nH]c3c2cccc3)/N=C1[C@H]([C@H](O)C)N
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)/f/h23H
InChI_3D	1S/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)/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:14,1,2,3,4,12,5,15,17,7,6,8,9,13,16,11,10,21,19,18,20,25,24,23,22/rA:43cCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/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;s24;s25;/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;4.2126,-2.1848,0;4.9567,-1.5167,0;5.6174,-2.9954,0;3.2345,-1.9769,0;7.6501,-1.1942,0;7.6246,-5.225,0;6.7377,-1.6035,0;6.2865,-3.7386,0;6.9556,-4.4818,0;4.6211,-3.0991,0;2.6938,1.3169,0;5.8253,-2.0128,0;5.5433,-4.4077,0;4.8505,-.5224,0;8.4608,-1.7797,0;7.7518,-.1993,0;7.6987,-3.8127,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8999,-2.3484,0;7.9962,-4.8904,0;7.2531,-5.5595,0;7.9592,-5.5966,0;6.9424,-2.0597,0;6.5331,-1.1473,0;6.658,-3.4041,0;6.584,-4.8163,0;2.8483,1.7924,0;5.0678,-4.2532,0;5.6472,-4.8968,0;8.208,.0053,0;8.1742,-3.9672,0;
Duplicates	DB03914_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03914_p0_t0.sdf