CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07653 (7138)

Formula C₂₀H₁₅N₃O₃

MW 345.36

InChIKey VXTCEUDVOCLEJG-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 4.1263

PSA 88.25

MR 98.5605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.72822

PM7_Total_Energy_ev -4102.17704

PM7_Electronic_Energy_ev -31515.40422

PM7_Dipole_Debye 3.85306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 344.94

PM7_COSMO_Volue_cubic_ang 397.97

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.8655706799591

OPENEYE_Name 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]acetic acid

SMILES c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCC(=O)O

Canonical_SMILES OC(=O)CNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1

InChI 1/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)/f/h21,24H

InChI_3D 1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,20,11,13,14,19,15,12,16,17,18,23,21,22,24,26,25/E:(3,4)(5,6)(7,8)(9,10)(24,25)/F:1,2,3,4,5,6,7,8,9,10,20,11,13,14,19,15,12,16,17,18,23,21,22,26,24,25/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;s19;d11s17;s11d18;s17s20;d19;s16s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s23;s26;/rC:3.8557,-3.8889,0;6.2962,.5025,0;2.8769,-3.6838,0;4.527,-3.1477,0;5.7987,-.3651,0;5.7986,1.3699,0;2.5663,-2.7278,0;4.2164,-2.1917,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;-.8651,-2.4969,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-.8656,-3.4969,0;2.6938,1.3169,0;-1.7309,-1.9964,0;4.0101,-4.3644,0;6.7962,.5025,0;2.5428,-4.0558,0;5.0159,-3.2524,0;6.0494,-.7977,0;6.0493,1.8026,0;2.0769,-2.6252,0;4.5521,-1.8211,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-2.164,-2.2462,0;

Duplicates DB07653

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07653.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07653.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07653.sdf

Formula	C₂₀H₁₅N₃O₃
MW	345.36
InChIKey	VXTCEUDVOCLEJG-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	4.1263
PSA	88.25
MR	98.5605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.72822
PM7_Total_Energy_ev	-4102.17704
PM7_Electronic_Energy_ev	-31515.40422
PM7_Dipole_Debye	3.85306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	344.94
PM7_COSMO_Volue_cubic_ang	397.97
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.8655706799591
OPENEYE_Name	2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]acetic acid
SMILES	c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCC(=O)O
Canonical_SMILES	OC(=O)CNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1
InChI	1/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)/f/h21,24H
InChI_3D	1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,20,11,13,14,19,15,12,16,17,18,23,21,22,24,26,25/E:(3,4)(5,6)(7,8)(9,10)(24,25)/F:1,2,3,4,5,6,7,8,9,10,20,11,13,14,19,15,12,16,17,18,23,21,22,26,24,25/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s12s13;s14d15;d12;s12;;s19;d11s17;s11d18;s17s20;d19;s16s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s23;s26;/rC:3.8557,-3.8889,0;6.2962,.5025,0;2.8769,-3.6838,0;4.527,-3.1477,0;5.7987,-.3651,0;5.7986,1.3699,0;2.5663,-2.7278,0;4.2164,-2.1917,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;-.8651,-2.4969,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;-.8656,-3.4969,0;2.6938,1.3169,0;-1.7309,-1.9964,0;4.0101,-4.3644,0;6.7962,.5025,0;2.5428,-4.0558,0;5.0159,-3.2524,0;6.0494,-.7977,0;6.0493,1.8026,0;2.0769,-2.6252,0;4.5521,-1.8211,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-2.164,-2.2462,0;
Duplicates	DB07653
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07653.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07653.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07653.sdf