CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03062_p7 (3339)

Formula C₂₃H₂₅N₄O₃

MW 405.48

InChIKey VZBQJKIOAOUYJL-VPRPZARINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.6332

PSA 86.76

MR 115.356

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.43084

PM7_Total_Energy_ev -4784.08503

PM7_Electronic_Energy_ev -38881.42597

PM7_Dipole_Debye 20.48528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.798

PM7_LUMO_Energy_ev -4.431

PM7_COSMO_Area_square_ang 440.64

PM7_COSMO_Volue_cubic_ang 492.3

PM7_Electron_Affinity_ev 4.431

PM7_Ionization_Energy_ev 10.798

PM7_Energy_Gap_ev 6.367

PM7_Global_Hardness_ev 3.1835

PM7_Global_Softness_ev 0.3141196795979268

PM7_Chemical_Potential_ev -7.6145

PM7_Electronigativity_ev 7.6145

PM7_Back_Donation_Energy_ev -0.795875

PM7_Electrophilicity_ev 9.106425357311135

OPENEYE_Name 3-[3-methyl-2-(1-methylimidazole-2-carbonyl)benzofuran-4-yl]oxypropyl-(3-pyridylmethyl)ammonium

SMILES c1cc2c(c(c(o2)C(=O)c3nccn3C)C)c(c1)OCCC[NH2+]Cc4cccnc4

Canonical_SMILES Cn1ccnc1C(=O)c1oc2c(c1C)c(OCCC[NH2+]Cc1cccnc1)ccc2

InChI 1/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3/p+1/fC23H25N4O3/h25H/q+1

InChI_3D 1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,1,2,21,3,5,4,6,22,7,9,23,8,20,12,11,14,13,10,17,15,16,24,27,25,26,28,30,29/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;d7;;s3d8;s10;s4d10;d5s10;d12;;s15s16;s12;;s11;;s21;s21;d6s8;s7d16;s9s16s19;s20s22;d17;s13s15;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s27;/rC:5.1869,-5.0119,0;-.8675,.4975,0;;6.0539,-5.5216,0;5.1889,-4.0061,0;-.8675,1.5027,0;10.3055,-6.9711,0;.8675,1.5027,0;11.1719,-6.4717,0;6.9249,-4.0083,0;.8675,.4975,0;7.8833,-3.6989,0;6.9229,-5.0153,0;6.0578,-3.51,0;8.4737,-4.5149,0;9.9719,-5.384,0;9.4737,-4.5169,0;8.1941,-2.7485,0;11.6433,-4.7521,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;5.194,-2.0088,0;0,2.0104,0;9.5635,-6.2986,0;10.9705,-5.4919,0;2.5981,-.505,0;9.9754,-3.6519,0;7.8801,-5.3283,0;6.0593,-2.51,0;4.7526,-5.2598,0;-1.3001,.2469,0;0,-.5,0;6.0529,-6.0216,0;4.7567,-3.7546,0;-1.3012,1.7514,0;10.2522,-7.4683,0;1.3012,1.7514,0;11.6279,-6.6768,0;8.6694,-2.9039,0;7.7189,-2.593,0;8.3495,-2.2732,0;12.0132,-5.0885,0;11.2734,-4.4157,0;11.9797,-4.3821,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.714,-.5736,0;3.2128,-1.4389,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.3475,-.9377,0;2.8487,-.0724,0;

Duplicates DB03062_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p7.sdf

Formula	C₂₃H₂₅N₄O₃
MW	405.48
InChIKey	VZBQJKIOAOUYJL-VPRPZARINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.6332
PSA	86.76
MR	115.356
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.43084
PM7_Total_Energy_ev	-4784.08503
PM7_Electronic_Energy_ev	-38881.42597
PM7_Dipole_Debye	20.48528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.798
PM7_LUMO_Energy_ev	-4.431
PM7_COSMO_Area_square_ang	440.64
PM7_COSMO_Volue_cubic_ang	492.3
PM7_Electron_Affinity_ev	4.431
PM7_Ionization_Energy_ev	10.798
PM7_Energy_Gap_ev	6.367
PM7_Global_Hardness_ev	3.1835
PM7_Global_Softness_ev	0.3141196795979268
PM7_Chemical_Potential_ev	-7.6145
PM7_Electronigativity_ev	7.6145
PM7_Back_Donation_Energy_ev	-0.795875
PM7_Electrophilicity_ev	9.106425357311135
OPENEYE_Name	3-[3-methyl-2-(1-methylimidazole-2-carbonyl)benzofuran-4-yl]oxypropyl-(3-pyridylmethyl)ammonium
SMILES	c1cc2c(c(c(o2)C(=O)c3nccn3C)C)c(c1)OCCC[NH2+]Cc4cccnc4
Canonical_SMILES	Cn1ccnc1C(=O)c1oc2c(c1C)c(OCCC[NH2+]Cc1cccnc1)ccc2
InChI	1/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3/p+1/fC23H25N4O3/h25H/q+1
InChI_3D	1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,1,2,21,3,5,4,6,22,7,9,23,8,20,12,11,14,13,10,17,15,16,24,27,25,26,28,30,29/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;d7;;s3d8;s10;s4d10;d5s10;d12;;s15s16;s12;;s11;;s21;s21;d6s8;s7d16;s9s16s19;s20s22;d17;s13s15;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s27;/rC:5.1869,-5.0119,0;-.8675,.4975,0;;6.0539,-5.5216,0;5.1889,-4.0061,0;-.8675,1.5027,0;10.3055,-6.9711,0;.8675,1.5027,0;11.1719,-6.4717,0;6.9249,-4.0083,0;.8675,.4975,0;7.8833,-3.6989,0;6.9229,-5.0153,0;6.0578,-3.51,0;8.4737,-4.5149,0;9.9719,-5.384,0;9.4737,-4.5169,0;8.1941,-2.7485,0;11.6433,-4.7521,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;5.194,-2.0088,0;0,2.0104,0;9.5635,-6.2986,0;10.9705,-5.4919,0;2.5981,-.505,0;9.9754,-3.6519,0;7.8801,-5.3283,0;6.0593,-2.51,0;4.7526,-5.2598,0;-1.3001,.2469,0;0,-.5,0;6.0529,-6.0216,0;4.7567,-3.7546,0;-1.3012,1.7514,0;10.2522,-7.4683,0;1.3012,1.7514,0;11.6279,-6.6768,0;8.6694,-2.9039,0;7.7189,-2.593,0;8.3495,-2.2732,0;12.0132,-5.0885,0;11.2734,-4.4157,0;11.9797,-4.3821,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;3.714,-.5736,0;3.2128,-1.4389,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.3475,-.9377,0;2.8487,-.0724,0;
Duplicates	DB03062_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p7.sdf