CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16446_p7 (13032)

Formula C₁₉H₂₁N₄O₂

MW 337.4

InChIKey XBBRLCXCBCZIOI-OCZCDGLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.4315

PSA 90.78

MR 95.5008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.13934

PM7_Total_Energy_ev -3942.71096

PM7_Electronic_Energy_ev -28503.70062

PM7_Dipole_Debye 14.93334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.33

PM7_LUMO_Energy_ev -4.103

PM7_COSMO_Area_square_ang 382.07

PM7_COSMO_Volue_cubic_ang 411.34

PM7_Electron_Affinity_ev 4.103

PM7_Ionization_Energy_ev 11.33

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -7.7165

PM7_Electronigativity_ev 7.7165

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 8.239154870624048

OPENEYE_Name (5-amino-1,3,4-oxadiazol-2-yl)methyl-[(1~{R},2~{S})-2-(4-benzyloxyphenyl)cyclopropyl]ammonium

SMILES c1ccc(cc1)COc2ccc(cc2)C3CC3[NH2+]Cc4nnc(o4)N

Canonical_SMILES Nc1nnc(o1)C[NH2+][C@@H]1C[C@H]1c1ccc(cc1)OCc1ccccc1

InChI 1/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/p+1/fC19H21N4O2/h21H,20H2/q+1

InChI_3D 1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/p+1/t16-,17+/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,15,19,18,11,10,12,16,17,13,14,22,23,20,21,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;s10s15;s15s16;s11;s13;d13;d14s20;s14;s17s19;s13s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s18;s18;s19;s19;s22;s22;s23;s23;/rC:2.5969,8.4608,0;3.5479,8.7702,0;2.3838,7.4837,0;4.1939,3.4957,0;5.8901,3.1307,0;4.2932,8.0957,0;3.1291,6.8093,0;4.4053,4.4784,0;6.1015,4.1135,0;4.9374,2.8268,0;4.0876,7.1118,0;5.3602,4.7923,0;;-1.6198,0,0;4.0378,.2689,0;4.5693,1.116,0;3.5681,1.1538,0;4.8291,6.4409,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;1.903,.6154,0;-.8125,.5908,0;5.5706,5.7699,0;2.2262,8.7963,0;3.6524,9.2592,0;1.9076,7.3311,0;3.7182,3.3417,0;6.2603,2.7947,0;4.7687,8.2505,0;3.0225,6.3208,0;4.0336,4.8128,0;6.5779,4.2654,0;4.4089,-.0662,0;3.6435,-.0385,0;5.0324,.9277,0;3.4995,1.6491,0;5.1646,6.8116,0;4.4936,6.0701,0;.7976,.7834,0;1.1053,-.1681,0;-2.9424,-.0261,0;-2.6751,.7977,0;2.0568,.1396,0;1.7491,1.0911,0;

Duplicates DB16446_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p7.sdf

Formula	C₁₉H₂₁N₄O₂
MW	337.4
InChIKey	XBBRLCXCBCZIOI-OCZCDGLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.4315
PSA	90.78
MR	95.5008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.13934
PM7_Total_Energy_ev	-3942.71096
PM7_Electronic_Energy_ev	-28503.70062
PM7_Dipole_Debye	14.93334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.33
PM7_LUMO_Energy_ev	-4.103
PM7_COSMO_Area_square_ang	382.07
PM7_COSMO_Volue_cubic_ang	411.34
PM7_Electron_Affinity_ev	4.103
PM7_Ionization_Energy_ev	11.33
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-7.7165
PM7_Electronigativity_ev	7.7165
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	8.239154870624048
OPENEYE_Name	(5-amino-1,3,4-oxadiazol-2-yl)methyl-[(1~{R},2~{S})-2-(4-benzyloxyphenyl)cyclopropyl]ammonium
SMILES	c1ccc(cc1)COc2ccc(cc2)C3CC3[NH2+]Cc4nnc(o4)N
Canonical_SMILES	Nc1nnc(o1)C[NH2+][C@@H]1C[C@H]1c1ccc(cc1)OCc1ccccc1
InChI	1/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/p+1/fC19H21N4O2/h21H,20H2/q+1
InChI_3D	1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/p+1/t16-,17+/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,15,19,18,11,10,12,16,17,13,14,22,23,20,21,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;s10s15;s15s16;s11;s13;d13;d14s20;s14;s17s19;s13s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s18;s18;s19;s19;s22;s22;s23;s23;/rC:2.5969,8.4608,0;3.5479,8.7702,0;2.3838,7.4837,0;4.1939,3.4957,0;5.8901,3.1307,0;4.2932,8.0957,0;3.1291,6.8093,0;4.4053,4.4784,0;6.1015,4.1135,0;4.9374,2.8268,0;4.0876,7.1118,0;5.3602,4.7923,0;;-1.6198,0,0;4.0378,.2689,0;4.5693,1.116,0;3.5681,1.1538,0;4.8291,6.4409,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;1.903,.6154,0;-.8125,.5908,0;5.5706,5.7699,0;2.2262,8.7963,0;3.6524,9.2592,0;1.9076,7.3311,0;3.7182,3.3417,0;6.2603,2.7947,0;4.7687,8.2505,0;3.0225,6.3208,0;4.0336,4.8128,0;6.5779,4.2654,0;4.4089,-.0662,0;3.6435,-.0385,0;5.0324,.9277,0;3.4995,1.6491,0;5.1646,6.8116,0;4.4936,6.0701,0;.7976,.7834,0;1.1053,-.1681,0;-2.9424,-.0261,0;-2.6751,.7977,0;2.0568,.1396,0;1.7491,1.0911,0;
Duplicates	DB16446_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16446_p7.sdf