CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07212_s0_p7 (6607)

Formula C₁₉H₁₈N₃O₂

MW 320.37

InChIKey NNGZRCYXFBHMRM-YQQVKQIYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 4.4774

PSA 101.37

MR 97.378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.92479

PM7_Total_Energy_ev -3719.45463

PM7_Electronic_Energy_ev -28178.02408

PM7_Dipole_Debye 18.21714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.397

PM7_LUMO_Energy_ev -4.716

PM7_COSMO_Area_square_ang 340.39

PM7_COSMO_Volue_cubic_ang 384.7

PM7_Electron_Affinity_ev 4.716

PM7_Ionization_Energy_ev 11.397

PM7_Energy_Gap_ev 6.681

PM7_Global_Hardness_ev 3.3405

PM7_Global_Softness_ev 0.299356383774884

PM7_Chemical_Potential_ev -8.0565

PM7_Electronigativity_ev 8.0565

PM7_Back_Donation_Energy_ev -0.835125

PM7_Electrophilicity_ev 9.715191176470588

OPENEYE_Name [amino-[8-[(3-hydroxy-2-methyl-benzoyl)amino]-2-naphthyl]methylene]ammonium

SMILES c1cc2ccc(cc2c(c1)NC(=O)c3cccc(c3C)O)C(=[NH2+])N

Canonical_SMILES O=C(c1cccc(c1C)O)Nc1cccc2c1cc(cc2)C(=[NH2])N

InChI 1/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)/p+1/fC19H18N3O2/h22H,20-21H2/q+1

InChI_3D 1S/C19H18N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,20-21H2,1H3,(H,22,24)

AuxInfo 1/1/N:19,1,2,3,5,7,8,4,6,9,14,10,12,13,11,15,16,17,18,20,21,22,24,23/E:(20,21)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;;s3s4;s9d10;s6d9;s5;d13;d7s11;d8s14;s12;s13;s14;d17;s17;s15s18;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s21;s21;s22;s24;s20;/rC:;-.8678,5.5148,0;.8679,-.4978,0;2.6038,-.4989,0;-.8635,4.5148,0;3.4748,.0022,0;0,1.0057,0;.002,6.0187,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;.0019,4.0135,0;.8717,4.5174,0;.8679,1.5135,0;.8761,5.5225,0;4.3394,1.5081,0;.0019,3.0135,0;1.7369,4.0161,0;4.3391,2.5081,0;5.2056,1.0084,0;.8679,2.5135,0;-.8642,2.5135,0;1.7414,6.0238,0;-.4327,-.2506,0;-1.3015,5.7635,0;.8677,-.9978,0;2.6037,-.9989,0;-1.2961,4.2641,0;3.9078,-.2479,0;-.4337,1.2544,0;-.0002,6.5187,0;2.5999,2.0124,0;1.9876,4.4487,0;1.4863,3.5834,0;2.1696,3.7654,0;4.7721,2.7583,0;5.2057,.5084,0;5.6385,1.2585,0;1.3009,2.7635,0;1.7407,6.5238,0;3.906,2.758,0;

Duplicates DB07212_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07212_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07212_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07212_s0_p7.sdf

Formula	C₁₉H₁₈N₃O₂
MW	320.37
InChIKey	NNGZRCYXFBHMRM-YQQVKQIYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	4.4774
PSA	101.37
MR	97.378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.92479
PM7_Total_Energy_ev	-3719.45463
PM7_Electronic_Energy_ev	-28178.02408
PM7_Dipole_Debye	18.21714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.397
PM7_LUMO_Energy_ev	-4.716
PM7_COSMO_Area_square_ang	340.39
PM7_COSMO_Volue_cubic_ang	384.7
PM7_Electron_Affinity_ev	4.716
PM7_Ionization_Energy_ev	11.397
PM7_Energy_Gap_ev	6.681
PM7_Global_Hardness_ev	3.3405
PM7_Global_Softness_ev	0.299356383774884
PM7_Chemical_Potential_ev	-8.0565
PM7_Electronigativity_ev	8.0565
PM7_Back_Donation_Energy_ev	-0.835125
PM7_Electrophilicity_ev	9.715191176470588
OPENEYE_Name	[amino-[8-[(3-hydroxy-2-methyl-benzoyl)amino]-2-naphthyl]methylene]ammonium
SMILES	c1cc2ccc(cc2c(c1)NC(=O)c3cccc(c3C)O)C(=[NH2+])N
Canonical_SMILES	O=C(c1cccc(c1C)O)Nc1cccc2c1cc(cc2)C(=[NH2])N
InChI	1/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)/p+1/fC19H18N3O2/h22H,20-21H2/q+1
InChI_3D	1S/C19H18N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,20-21H2,1H3,(H,22,24)
AuxInfo	1/1/N:19,1,2,3,5,7,8,4,6,9,14,10,12,13,11,15,16,17,18,20,21,22,24,23/E:(20,21)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;;s3s4;s9d10;s6d9;s5;d13;d7s11;d8s14;s12;s13;s14;d17;s17;s15s18;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s21;s21;s22;s24;s20;/rC:;-.8678,5.5148,0;.8679,-.4978,0;2.6038,-.4989,0;-.8635,4.5148,0;3.4748,.0022,0;0,1.0057,0;.002,6.0187,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;.0019,4.0135,0;.8717,4.5174,0;.8679,1.5135,0;.8761,5.5225,0;4.3394,1.5081,0;.0019,3.0135,0;1.7369,4.0161,0;4.3391,2.5081,0;5.2056,1.0084,0;.8679,2.5135,0;-.8642,2.5135,0;1.7414,6.0238,0;-.4327,-.2506,0;-1.3015,5.7635,0;.8677,-.9978,0;2.6037,-.9989,0;-1.2961,4.2641,0;3.9078,-.2479,0;-.4337,1.2544,0;-.0002,6.5187,0;2.5999,2.0124,0;1.9876,4.4487,0;1.4863,3.5834,0;2.1696,3.7654,0;4.7721,2.7583,0;5.2057,.5084,0;5.6385,1.2585,0;1.3009,2.7635,0;1.7407,6.5238,0;3.906,2.758,0;
Duplicates	DB07212_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07212_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07212_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07212_s0_p7.sdf