CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02398_s0_p7 (2666)

Formula C₁₉H₂₀N₄O

MW 320.39

InChIKey NLBDETRVUYOIHQ-HEWVEOHXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.2053

PSA 108.78

MR 99.3201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 360.23953

PM7_Total_Energy_ev -3629.33143

PM7_Electronic_Energy_ev -26577.17169

PM7_Dipole_Debye 7.05727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.822

PM7_LUMO_Energy_ev -6.416

PM7_COSMO_Area_square_ang 358.28

PM7_COSMO_Volue_cubic_ang 386.61

PM7_Electron_Affinity_ev 6.416

PM7_Ionization_Energy_ev 13.822

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -10.119

PM7_Electronigativity_ev 10.119

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 13.825838644342426

OPENEYE_Name [4-[[6-[amino(azaniumylidene)methyl]naphthalene-2-carbonyl]amino]phenyl]methylammonium

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)C[NH3+])C(=[NH2+])N

Canonical_SMILES [NH3+]Cc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N

InChI 1/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)/p+2/fC19H20N4O/h20,23H,21-22H2/q+2

InChI_3D 1S/C19H19N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20-22H2,(H,23,24)/p+1

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10,19,15,11,12,13,14,16,17,18,22,20,21,23,24/E:(1,2)(7,8)(21,22)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCN+NN+NOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;s15;d17;s17;s19;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s22;s22;s23;s20;s22;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.9475,3.0166,0;7.8154,1.5142,0;6.0771,2.5137,0;6.945,1.0114,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;7.8122,2.5143,0;6.0714,1.5086,0;-.8653,-.5012,0;4.3394,1.5081,0;8.6781,3.0145,0;-.8639,-1.5012,0;-1.732,-.0025,0;9.544,3.5147,0;5.2056,1.0084,0;4.3391,2.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.9481,3.5166,0;8.2488,1.265,0;5.6448,2.7649,0;6.9466,.5114,0;.8677,-.9978,0;2.5999,2.0124,0;8.9282,2.5816,0;8.428,3.4474,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;9.7941,3.0818,0;9.2939,3.9477,0;5.2057,.5084,0;-.4305,-1.7506,0;9.977,3.7649,0;

Duplicates DB02398_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p7.sdf

Formula	C₁₉H₂₀N₄O
MW	320.39
InChIKey	NLBDETRVUYOIHQ-HEWVEOHXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.2053
PSA	108.78
MR	99.3201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	360.23953
PM7_Total_Energy_ev	-3629.33143
PM7_Electronic_Energy_ev	-26577.17169
PM7_Dipole_Debye	7.05727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.822
PM7_LUMO_Energy_ev	-6.416
PM7_COSMO_Area_square_ang	358.28
PM7_COSMO_Volue_cubic_ang	386.61
PM7_Electron_Affinity_ev	6.416
PM7_Ionization_Energy_ev	13.822
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-10.119
PM7_Electronigativity_ev	10.119
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	13.825838644342426
OPENEYE_Name	[4-[[6-[amino(azaniumylidene)methyl]naphthalene-2-carbonyl]amino]phenyl]methylammonium
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)C[NH3+])C(=[NH2+])N
Canonical_SMILES	[NH3+]Cc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N
InChI	1/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)/p+2/fC19H20N4O/h20,23H,21-22H2/q+2
InChI_3D	1S/C19H19N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20-22H2,(H,23,24)/p+1
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10,19,15,11,12,13,14,16,17,18,22,20,21,23,24/E:(1,2)(7,8)(21,22)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCN+NN+NOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;s15;d17;s17;s19;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s22;s22;s23;s20;s22;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.9475,3.0166,0;7.8154,1.5142,0;6.0771,2.5137,0;6.945,1.0114,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;7.8122,2.5143,0;6.0714,1.5086,0;-.8653,-.5012,0;4.3394,1.5081,0;8.6781,3.0145,0;-.8639,-1.5012,0;-1.732,-.0025,0;9.544,3.5147,0;5.2056,1.0084,0;4.3391,2.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.9481,3.5166,0;8.2488,1.265,0;5.6448,2.7649,0;6.9466,.5114,0;.8677,-.9978,0;2.5999,2.0124,0;8.9282,2.5816,0;8.428,3.4474,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;9.7941,3.0818,0;9.2939,3.9477,0;5.2057,.5084,0;-.4305,-1.7506,0;9.977,3.7649,0;
Duplicates	DB02398_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p7.sdf