CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03062_p0 (3338)

Formula C₂₃H₂₄N₄O₃

MW 404.47

InChIKey VZBQJKIOAOUYJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.0503

PSA 82.18

MR 114.098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.26026

PM7_Total_Energy_ev -4777.10652

PM7_Electronic_Energy_ev -38448.60791

PM7_Dipole_Debye 4.06489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 437.36

PM7_COSMO_Volue_cubic_ang 485.78

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 3.119048815437524

OPENEYE_Name (1-methylimidazol-2-yl)-[3-methyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-yl]methanone

SMILES c1cc2c(c(c(o2)C(=O)c3nccn3C)C)c(c1)OCCCNCc4cccnc4

Canonical_SMILES Cn1ccnc1C(=O)c1oc2c(c1C)c(OCCCNCc1cccnc1)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

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

AuxInfo 1/0/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/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.1938,-5.008,0;-.8675,.4975,0;;5.1988,-6.0137,0;4.3232,-4.5043,0;-.8675,1.5027,0;4.3155,-10.4179,0;.8675,1.5027,0;3.4483,-10.916,0;3.4527,-6.0063,0;.8675,.4975,0;2.7036,-6.6794,0;4.3244,-6.5106,0;3.4576,-5.0063,0;3.1124,-7.5999,0;3.1109,-9.3319,0;2.6116,-8.4655,0;1.7257,-6.4705,0;1.7247,-10.4594,0;1.7328,-.0038,0;2.5952,-2.505,0;2.5966,-1.505,0;2.5937,-3.505,0;0,2.0104,0;4.1068,-9.4384,0;2.7024,-10.2496,0;2.5981,-.505,0;1.6116,-8.4646,0;4.114,-7.4954,0;2.5923,-4.505,0;5.6263,-4.7571,0;-1.3001,.2469,0;0,-.5,0;5.6315,-6.2641,0;4.3229,-4.0043,0;-1.3012,1.7514,0;4.7721,-10.6216,0;1.3012,1.7514,0;3.3965,-11.4133,0;1.6212,-6.9595,0;1.8301,-5.9816,0;1.2367,-6.3661,0;1.6198,-9.9706,0;1.8296,-10.9483,0;1.2358,-10.5643,0;1.4822,-.4364,0;1.9834,.4289,0;2.0952,-2.5043,0;3.0952,-2.5057,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.0937,-3.5043,0;3.0937,-3.5057,0;3.0315,-.2556,0;

Duplicates DB03062_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p0.sdf

Formula	C₂₃H₂₄N₄O₃
MW	404.47
InChIKey	VZBQJKIOAOUYJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.0503
PSA	82.18
MR	114.098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.26026
PM7_Total_Energy_ev	-4777.10652
PM7_Electronic_Energy_ev	-38448.60791
PM7_Dipole_Debye	4.06489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	437.36
PM7_COSMO_Volue_cubic_ang	485.78
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	3.119048815437524
OPENEYE_Name	(1-methylimidazol-2-yl)-[3-methyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-yl]methanone
SMILES	c1cc2c(c(c(o2)C(=O)c3nccn3C)C)c(c1)OCCCNCc4cccnc4
Canonical_SMILES	Cn1ccnc1C(=O)c1oc2c(c1C)c(OCCCNCc1cccnc1)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
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
AuxInfo	1/0/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/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.1938,-5.008,0;-.8675,.4975,0;;5.1988,-6.0137,0;4.3232,-4.5043,0;-.8675,1.5027,0;4.3155,-10.4179,0;.8675,1.5027,0;3.4483,-10.916,0;3.4527,-6.0063,0;.8675,.4975,0;2.7036,-6.6794,0;4.3244,-6.5106,0;3.4576,-5.0063,0;3.1124,-7.5999,0;3.1109,-9.3319,0;2.6116,-8.4655,0;1.7257,-6.4705,0;1.7247,-10.4594,0;1.7328,-.0038,0;2.5952,-2.505,0;2.5966,-1.505,0;2.5937,-3.505,0;0,2.0104,0;4.1068,-9.4384,0;2.7024,-10.2496,0;2.5981,-.505,0;1.6116,-8.4646,0;4.114,-7.4954,0;2.5923,-4.505,0;5.6263,-4.7571,0;-1.3001,.2469,0;0,-.5,0;5.6315,-6.2641,0;4.3229,-4.0043,0;-1.3012,1.7514,0;4.7721,-10.6216,0;1.3012,1.7514,0;3.3965,-11.4133,0;1.6212,-6.9595,0;1.8301,-5.9816,0;1.2367,-6.3661,0;1.6198,-9.9706,0;1.8296,-10.9483,0;1.2358,-10.5643,0;1.4822,-.4364,0;1.9834,.4289,0;2.0952,-2.5043,0;3.0952,-2.5057,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.0937,-3.5043,0;3.0937,-3.5057,0;3.0315,-.2556,0;
Duplicates	DB03062_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03062_p0.sdf