CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12598_s0_p0 (10371)

Formula C₁₉H₁₇N₅O₂

MW 347.38

InChIKey MQQNFDZXWVTQEH-BCNKNJLWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 4.3215

PSA 138.07

MR 102.216

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.84088

PM7_Total_Energy_ev -4083.13857

PM7_Electronic_Energy_ev -29516.60896

PM7_Dipole_Debye 6.74019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 372.55

PM7_COSMO_Volue_cubic_ang 403.47

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.355665125621732

OPENEYE_Name (6-carbamimidoyl-2-naphthyl) 4-guanidinobenzoate

SMILES c1cc(cc2c1cc(cc2)OC(=O)c3ccc(cc3)NC(=N)N)C(=N)N

Canonical_SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)ccc(c2)C(=N)N

InChI 1/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)/f/h20,22,24H,21,23H2

InChI_3D 1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)

AuxInfo 1/1/N:1,3,4,5,2,6,7,8,9,10,13,11,12,14,15,16,17,18,19,20,22,21,23,24,25,26/E:(3,4)(6,7)(20,21)(22,23)/F:m/E:(3,4)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s2s9;s1s10d11;s4d5;s3d9;s6d7;s8d10;s14;s13;;w17;w19;s17;s19;s15s19;d18;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s22;s22;s23;s23;s24;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;5.2018,4.0084,0;6.0697,2.5061,0;6.0722,4.5112,0;6.9401,3.0089,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;5.205,3.0084,0;;6.9458,4.014,0;3.4735,1.0079,0;-.8653,-.5012,0;4.3391,2.5081,0;8.4608,5.8894,0;-.8639,-1.5012,0;9.3267,6.3897,0;-1.732,-.0025,0;7.5947,6.3892,0;8.4611,4.8894,0;3.473,3.0079,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;4.7684,4.2576,0;6.0692,2.0061,0;6.0706,5.0112,0;7.3725,2.7577,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2966,-1.7518,0;9.3266,6.8897,0;-1.7328,.4975,0;-2.1647,-.2531,0;7.5945,6.8892,0;7.1617,6.1391,0;8.8942,4.6396,0;

Duplicates DB12598_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12598_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12598_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12598_s0_p0.sdf

Formula	C₁₉H₁₇N₅O₂
MW	347.38
InChIKey	MQQNFDZXWVTQEH-BCNKNJLWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	4.3215
PSA	138.07
MR	102.216
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.84088
PM7_Total_Energy_ev	-4083.13857
PM7_Electronic_Energy_ev	-29516.60896
PM7_Dipole_Debye	6.74019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	372.55
PM7_COSMO_Volue_cubic_ang	403.47
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.355665125621732
OPENEYE_Name	(6-carbamimidoyl-2-naphthyl) 4-guanidinobenzoate
SMILES	c1cc(cc2c1cc(cc2)OC(=O)c3ccc(cc3)NC(=N)N)C(=N)N
Canonical_SMILES	NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)ccc(c2)C(=N)N
InChI	1/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)/f/h20,22,24H,21,23H2
InChI_3D	1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
AuxInfo	1/1/N:1,3,4,5,2,6,7,8,9,10,13,11,12,14,15,16,17,18,19,20,22,21,23,24,25,26/E:(3,4)(6,7)(20,21)(22,23)/F:m/E:(3,4)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s2s9;s1s10d11;s4d5;s3d9;s6d7;s8d10;s14;s13;;w17;w19;s17;s19;s15s19;d18;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s22;s22;s23;s23;s24;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;5.2018,4.0084,0;6.0697,2.5061,0;6.0722,4.5112,0;6.9401,3.0089,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;5.205,3.0084,0;;6.9458,4.014,0;3.4735,1.0079,0;-.8653,-.5012,0;4.3391,2.5081,0;8.4608,5.8894,0;-.8639,-1.5012,0;9.3267,6.3897,0;-1.732,-.0025,0;7.5947,6.3892,0;8.4611,4.8894,0;3.473,3.0079,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;4.7684,4.2576,0;6.0692,2.0061,0;6.0706,5.0112,0;7.3725,2.7577,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2966,-1.7518,0;9.3266,6.8897,0;-1.7328,.4975,0;-2.1647,-.2531,0;7.5945,6.8892,0;7.1617,6.1391,0;8.8942,4.6396,0;
Duplicates	DB12598_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12598_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12598_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12598_s0_p0.sdf