CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185092_t1 (2526851)

Formula C₁₉H₁₅N₅O₄

MW 377.36

InChIKey GGSHGHUKLJSYRT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 2.08488

PSA 141.16

MR 100.201

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.67538

PM7_Total_Energy_ev -4644.78148

PM7_Electronic_Energy_ev -37620.64547

PM7_Dipole_Debye 6.54062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -2.062

PM7_COSMO_Area_square_ang 355.67

PM7_COSMO_Volue_cubic_ang 430.53

PM7_Electron_Affinity_ev 2.062

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -5.59

PM7_Electronigativity_ev 5.59

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 4.42858560090703

OPENEYE_Name (2~{S},3~{S})-2-cyano-3-(2,3-dioxo-4~{H}-quinoxalin-1-yl)-~{N}-imino-3-(4-methoxyphenyl)propanamide

SMILES C(#N)C(C(c1ccc(cc1)OC)n2c3ccccc3[nH]c(=O)c2=O)C(=O)N=N

Canonical_SMILES N#C[C@H]([C@H](n1c(=O)c(=O)[nH]c2c1cccc2)c1ccc(cc1)OC)C(=O)N=N

InChI 1/C19H15N5O4/c1-28-12-8-6-11(7-9-12)16(13(10-20)17(25)23-21)24-15-5-3-2-4-14(15)22-18(26)19(24)27/h2-9,13,16,21H,1H3,(H,22,26)/f/h22H

InChI_3D 1S/C19H15N5O4/c1-28-12-8-6-11(7-9-12)16(13(10-20)17(25)23-21)24-15-5-3-2-4-14(15)22-18(26)19(24)27/h2-9,13,16,21H,1H3,(H,22,26)/b23-21-/t13-,16-/m1/s1

AuxInfo 1/1/N:19,2,3,6,7,4,5,8,9,1,10,13,16,11,12,17,18,14,15,20,23,21,24,22,26,27,25,28/E:(6,7)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s4d5;d6;d7s11;s8d9;;s14;s1;s10s16;s16;;t1;s11s14;s12s15s17;;s18w23;d15;d18;d14;s13s19;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s19;s21;s23;/rC:3.6037,-2.2547,0;;0,-1.0057,0;1.7358,-5.502,0;3.4708,-5.5022,0;.8679,.5078,0;.8679,-1.5035,0;1.7357,-6.5072,0;3.4707,-6.5074,0;2.6034,-5.0046,0;1.7358,0,0;1.7371,-1.0057,0;2.6031,-7.015,0;3.4735,.0022,0;3.4748,-1.0035,0;3.6036,-3.2547,0;2.6036,-3.2546,0;4.6036,-3.2548,0;1.7369,-8.5149,0;3.6038,-1.2547,0;2.6012,.5067,0;2.6038,-1.5046,0;6.1035,-4.121,0;5.1035,-4.1209,0;4.3408,-1.5036,0;5.1037,-2.3889,0;4.3394,.5024,0;2.603,-8.015,0;-.4337,.2487,0;-.4327,-1.2563,0;1.3032,-5.2513,0;3.9035,-5.2516,0;.8679,1.0078,0;.8677,-2.0035,0;1.3019,-6.7559,0;3.9044,-6.7562,0;3.6035,-3.7547,0;2.1036,-3.2545,0;1.487,-8.0819,0;1.9869,-8.9479,0;1.3039,-8.7648,0;2.5999,1.0067,0;6.3534,-4.5541,0;

Duplicates CHEMBL5185092_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t1.sdf

Formula	C₁₉H₁₅N₅O₄
MW	377.36
InChIKey	GGSHGHUKLJSYRT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	2.08488
PSA	141.16
MR	100.201
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.67538
PM7_Total_Energy_ev	-4644.78148
PM7_Electronic_Energy_ev	-37620.64547
PM7_Dipole_Debye	6.54062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-2.062
PM7_COSMO_Area_square_ang	355.67
PM7_COSMO_Volue_cubic_ang	430.53
PM7_Electron_Affinity_ev	2.062
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-5.59
PM7_Electronigativity_ev	5.59
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	4.42858560090703
OPENEYE_Name	(2~{S},3~{S})-2-cyano-3-(2,3-dioxo-4~{H}-quinoxalin-1-yl)-~{N}-imino-3-(4-methoxyphenyl)propanamide
SMILES	C(#N)C(C(c1ccc(cc1)OC)n2c3ccccc3[nH]c(=O)c2=O)C(=O)N=N
Canonical_SMILES	N#C[C@H]([C@H](n1c(=O)c(=O)[nH]c2c1cccc2)c1ccc(cc1)OC)C(=O)N=N
InChI	1/C19H15N5O4/c1-28-12-8-6-11(7-9-12)16(13(10-20)17(25)23-21)24-15-5-3-2-4-14(15)22-18(26)19(24)27/h2-9,13,16,21H,1H3,(H,22,26)/f/h22H
InChI_3D	1S/C19H15N5O4/c1-28-12-8-6-11(7-9-12)16(13(10-20)17(25)23-21)24-15-5-3-2-4-14(15)22-18(26)19(24)27/h2-9,13,16,21H,1H3,(H,22,26)/b23-21-/t13-,16-/m1/s1
AuxInfo	1/1/N:19,2,3,6,7,4,5,8,9,1,10,13,16,11,12,17,18,14,15,20,23,21,24,22,26,27,25,28/E:(6,7)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s4d5;d6;d7s11;s8d9;;s14;s1;s10s16;s16;;t1;s11s14;s12s15s17;;s18w23;d15;d18;d14;s13s19;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s19;s21;s23;/rC:3.6037,-2.2547,0;;0,-1.0057,0;1.7358,-5.502,0;3.4708,-5.5022,0;.8679,.5078,0;.8679,-1.5035,0;1.7357,-6.5072,0;3.4707,-6.5074,0;2.6034,-5.0046,0;1.7358,0,0;1.7371,-1.0057,0;2.6031,-7.015,0;3.4735,.0022,0;3.4748,-1.0035,0;3.6036,-3.2547,0;2.6036,-3.2546,0;4.6036,-3.2548,0;1.7369,-8.5149,0;3.6038,-1.2547,0;2.6012,.5067,0;2.6038,-1.5046,0;6.1035,-4.121,0;5.1035,-4.1209,0;4.3408,-1.5036,0;5.1037,-2.3889,0;4.3394,.5024,0;2.603,-8.015,0;-.4337,.2487,0;-.4327,-1.2563,0;1.3032,-5.2513,0;3.9035,-5.2516,0;.8679,1.0078,0;.8677,-2.0035,0;1.3019,-6.7559,0;3.9044,-6.7562,0;3.6035,-3.7547,0;2.1036,-3.2545,0;1.487,-8.0819,0;1.9869,-8.9479,0;1.3039,-8.7648,0;2.5999,1.0067,0;6.3534,-4.5541,0;
Duplicates	CHEMBL5185092_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185092_t1.sdf