CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02551_s0_p0 (2828)

Formula C₂₃H₂₄N₄O

MW 372.47

InChIKey LVNMYQLXKMSQTG-ZHEBEQIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 5.1748

PSA 91

MR 118.382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.15094

PM7_Total_Energy_ev -4188.55102

PM7_Electronic_Energy_ev -33874.62509

PM7_Dipole_Debye 2.59939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 403.2

PM7_COSMO_Volue_cubic_ang 452.54

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 3.5083858680651394

OPENEYE_Name 6-carbamimidoyl-~{N}-[(4~{R})-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C(CNC4)CC)C(=N)N

Canonical_SMILES CC[C@H]1CNCc2c1cc(cc2)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N

InChI 1/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/f/h24,27H,25H2

InChI_3D 1S/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,9,20,19,21,10,11,12,13,14,16,15,17,18,24,26,25,27,28/E:(24,25)/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;;s15s20;;s21s22;w17;s19s20;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s25;s26;s26;s27;/rC:-4.3353,-1.5001,0;-2.597,-3.5104,0;-5.2026,-2.0089,0;-1.7266,-3.0082,0;.8707,1.5185,0;0,1.0089,0;-4.3329,-3.5114,0;-2.602,-1.4991,0;.8707,-.4993,0;-3.4643,-3.0125,0;-3.4668,-2.0068,0;-5.2014,-3.0146,0;-1.7291,-2.0025,0;1.7414,1.0089,0;1.7371,0,0;;-6.0661,-3.5169,0;-.8638,-1.5013,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;4.3588,-2.6226,0;3.7207,-1.8526,0;-6.9335,-3.0191,0;3.4848,1.0014,0;-6.0635,-4.5169,0;-.8653,-.5013,0;.0029,-2,0;-4.3359,-1.0001,0;-2.5965,-4.0104,0;-5.6366,-1.7607,0;-1.2933,-3.2578,0;.8707,2.0185,0;-.4338,1.2576,0;-4.3325,-4.0114,0;-2.604,-.9991,0;.8712,-.9993,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;4.7438,-2.3035,0;3.9739,-2.9416,0;4.6779,-3.0075,0;4.1056,-1.5336,0;3.3357,-2.1717,0;-7.3658,-3.2703,0;3.9191,1.2491,0;-5.6298,-4.7657,0;-6.4959,-4.768,0;-1.2987,-.2519,0;

Duplicates DB02551_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p0.sdf

Formula	C₂₃H₂₄N₄O
MW	372.47
InChIKey	LVNMYQLXKMSQTG-ZHEBEQIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	5.1748
PSA	91
MR	118.382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.15094
PM7_Total_Energy_ev	-4188.55102
PM7_Electronic_Energy_ev	-33874.62509
PM7_Dipole_Debye	2.59939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	403.2
PM7_COSMO_Volue_cubic_ang	452.54
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	3.5083858680651394
OPENEYE_Name	6-carbamimidoyl-~{N}-[(4~{R})-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C(CNC4)CC)C(=N)N
Canonical_SMILES	CC[C@H]1CNCc2c1cc(cc2)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N
InChI	1/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/f/h24,27H,25H2
InChI_3D	1S/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,9,20,19,21,10,11,12,13,14,16,15,17,18,24,26,25,27,28/E:(24,25)/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;;s15s20;;s21s22;w17;s19s20;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s25;s26;s26;s27;/rC:-4.3353,-1.5001,0;-2.597,-3.5104,0;-5.2026,-2.0089,0;-1.7266,-3.0082,0;.8707,1.5185,0;0,1.0089,0;-4.3329,-3.5114,0;-2.602,-1.4991,0;.8707,-.4993,0;-3.4643,-3.0125,0;-3.4668,-2.0068,0;-5.2014,-3.0146,0;-1.7291,-2.0025,0;1.7414,1.0089,0;1.7371,0,0;;-6.0661,-3.5169,0;-.8638,-1.5013,0;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;4.3588,-2.6226,0;3.7207,-1.8526,0;-6.9335,-3.0191,0;3.4848,1.0014,0;-6.0635,-4.5169,0;-.8653,-.5013,0;.0029,-2,0;-4.3359,-1.0001,0;-2.5965,-4.0104,0;-5.6366,-1.7607,0;-1.2933,-3.2578,0;.8707,2.0185,0;-.4338,1.2576,0;-4.3325,-4.0114,0;-2.604,-.9991,0;.8712,-.9993,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;4.7438,-2.3035,0;3.9739,-2.9416,0;4.6779,-3.0075,0;4.1056,-1.5336,0;3.3357,-2.1717,0;-7.3658,-3.2703,0;3.9191,1.2491,0;-5.6298,-4.7657,0;-6.4959,-4.768,0;-1.2987,-.2519,0;
Duplicates	DB02551_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p0.sdf