CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02551_s0_p7 (2829)

Formula C₂₃H₂₆N₄O

MW 374.48

InChIKey LVNMYQLXKMSQTG-IJXUQWHWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 5.6032

PSA 97.75

MR 120.307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 348.23743

PM7_Total_Energy_ev -4202.09351

PM7_Electronic_Energy_ev -34565.04284

PM7_Dipole_Debye 7.54316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.556

PM7_LUMO_Energy_ev -6.358

PM7_COSMO_Area_square_ang 407.64

PM7_COSMO_Volue_cubic_ang 458.4

PM7_Electron_Affinity_ev 6.358

PM7_Ionization_Energy_ev 13.556

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -9.957

PM7_Electronigativity_ev 9.957

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 13.773527229786051

OPENEYE_Name [amino-[6-[[(4~{R})-4-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl]carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C(C[NH2+]C4)CC)C(=[NH2+])N

Canonical_SMILES CC[C@H]1C[NH2+]Cc2c1cc(cc2)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])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)/p+2/fC23H26N4O/h26-27H,24-25H2/q+2

InChI_3D 1S/C23H25N4O/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,2,12-13,24-25H2,1H3,(H,27,28)/p+1/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/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;;s15s20;;s21s22;d17;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;s24;s25;/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;3.6585,1.4703,0;-5.6298,-4.7657,0;-6.4959,-4.768,0;-1.2987,-.2519,0;-6.9348,-2.5191,0;3.9768,.9121,0;

Duplicates DB02551_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p7.sdf

Formula	C₂₃H₂₆N₄O
MW	374.48
InChIKey	LVNMYQLXKMSQTG-IJXUQWHWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	5.6032
PSA	97.75
MR	120.307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	348.23743
PM7_Total_Energy_ev	-4202.09351
PM7_Electronic_Energy_ev	-34565.04284
PM7_Dipole_Debye	7.54316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.556
PM7_LUMO_Energy_ev	-6.358
PM7_COSMO_Area_square_ang	407.64
PM7_COSMO_Volue_cubic_ang	458.4
PM7_Electron_Affinity_ev	6.358
PM7_Ionization_Energy_ev	13.556
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-9.957
PM7_Electronigativity_ev	9.957
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	13.773527229786051
OPENEYE_Name	[amino-[6-[[(4~{R})-4-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl]carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc4c(c3)C(C[NH2+]C4)CC)C(=[NH2+])N
Canonical_SMILES	CC[C@H]1C[NH2+]Cc2c1cc(cc2)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])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)/p+2/fC23H26N4O/h26-27H,24-25H2/q+2
InChI_3D	1S/C23H25N4O/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,2,12-13,24-25H2,1H3,(H,27,28)/p+1/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/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5;s9d14;s6d9;s12;s13;s14;;s15s20;;s21s22;d17;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;s24;s25;/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;3.6585,1.4703,0;-5.6298,-4.7657,0;-6.4959,-4.768,0;-1.2987,-.2519,0;-6.9348,-2.5191,0;3.9768,.9121,0;
Duplicates	DB02551_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02551_s0_p7.sdf