CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13835_p0 (11638)

Formula C₂₂H₂₇N₃O₂

MW 365.47

InChIKey MSPRUJDUTKRMLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.3377

PSA 47.36

MR 110.141

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.58783

PM7_Total_Energy_ev -4215.14712

PM7_Electronic_Energy_ev -35419.96797

PM7_Dipole_Debye 4.43151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 407.29

PM7_COSMO_Volue_cubic_ang 464.58

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.9501267079555613

OPENEYE_Name 1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]quinoxalin-2-one

SMILES c1ccc2c(c1)nc(c(=O)n2CCN(CC)CC)Cc3ccc(cc3)OC

Canonical_SMILES CCN(CCn1c(=O)c(Cc2ccc(cc2)OC)nc2c1cccc2)CC

InChI 1/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3

InChI_3D 1S/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3

AuxInfo 1/0/N:15,16,17,20,21,1,2,5,6,3,4,7,8,22,19,18,9,12,10,13,11,14,23,25,24,26,27/E:(1,2)(4,5)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;;;;s9s13;;s15;s16;s19;s10d13;s11s14s19;s20s21s22;d14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0057,0;5.2037,-1.998,0;6.0714,-.4956,0;.8679,-.4978,0;.8679,1.5135,0;6.0742,-2.5007,0;6.9419,-.9983,0;5.2067,-.998,0;1.7371,0,0;1.7358,1.0057,0;6.9477,-2.0034,0;3.4748,.0022,0;3.4735,1.0079,0;4.3226,5.517,0;.8585,5.5078,0;7.8135,-3.5035,0;4.3408,-.4979,0;2.5985,2.5124,0;3.4579,5.0147,0;1.7258,5.0101,0;2.5959,3.5124,0;2.6038,-.4989,0;2.6012,1.5124,0;2.5932,4.5124,0;4.3394,1.5081,0;7.8136,-2.5035,0;-.4327,-.2506,0;-.4337,1.2544,0;4.7703,-2.2473,0;6.0707,.0044,0;.8677,-.9978,0;.8679,2.0135,0;6.0727,-3.0007,0;7.3742,-.7471,0;4.5737,5.0847,0;4.0714,5.9494,0;4.7549,5.7682,0;1.1073,5.9414,0;.6096,5.0741,0;.4248,5.7566,0;7.3135,-3.5034,0;8.3135,-3.5036,0;7.8135,-4.0035,0;4.0907,-.9309,0;4.5908,-.0649,0;2.0985,2.5111,0;3.0985,2.5137,0;3.2067,5.447,0;3.709,4.5824,0;1.477,4.5764,0;1.9747,5.4438,0;3.0959,3.5137,0;2.0959,3.5111,0;

Duplicates DB13835_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p0.sdf

Formula	C₂₂H₂₇N₃O₂
MW	365.47
InChIKey	MSPRUJDUTKRMLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.3377
PSA	47.36
MR	110.141
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.58783
PM7_Total_Energy_ev	-4215.14712
PM7_Electronic_Energy_ev	-35419.96797
PM7_Dipole_Debye	4.43151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	407.29
PM7_COSMO_Volue_cubic_ang	464.58
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.9501267079555613
OPENEYE_Name	1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]quinoxalin-2-one
SMILES	c1ccc2c(c1)nc(c(=O)n2CCN(CC)CC)Cc3ccc(cc3)OC
Canonical_SMILES	CCN(CCn1c(=O)c(Cc2ccc(cc2)OC)nc2c1cccc2)CC
InChI	1/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3
InChI_3D	1S/C22H27N3O2/c1-4-24(5-2)14-15-25-21-9-7-6-8-19(21)23-20(22(25)26)16-17-10-12-18(27-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3
AuxInfo	1/0/N:15,16,17,20,21,1,2,5,6,3,4,7,8,22,19,18,9,12,10,13,11,14,23,25,24,26,27/E:(1,2)(4,5)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;s13;;;;s9s13;;s15;s16;s19;s10d13;s11s14s19;s20s21s22;d14;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;0,1.0057,0;5.2037,-1.998,0;6.0714,-.4956,0;.8679,-.4978,0;.8679,1.5135,0;6.0742,-2.5007,0;6.9419,-.9983,0;5.2067,-.998,0;1.7371,0,0;1.7358,1.0057,0;6.9477,-2.0034,0;3.4748,.0022,0;3.4735,1.0079,0;4.3226,5.517,0;.8585,5.5078,0;7.8135,-3.5035,0;4.3408,-.4979,0;2.5985,2.5124,0;3.4579,5.0147,0;1.7258,5.0101,0;2.5959,3.5124,0;2.6038,-.4989,0;2.6012,1.5124,0;2.5932,4.5124,0;4.3394,1.5081,0;7.8136,-2.5035,0;-.4327,-.2506,0;-.4337,1.2544,0;4.7703,-2.2473,0;6.0707,.0044,0;.8677,-.9978,0;.8679,2.0135,0;6.0727,-3.0007,0;7.3742,-.7471,0;4.5737,5.0847,0;4.0714,5.9494,0;4.7549,5.7682,0;1.1073,5.9414,0;.6096,5.0741,0;.4248,5.7566,0;7.3135,-3.5034,0;8.3135,-3.5036,0;7.8135,-4.0035,0;4.0907,-.9309,0;4.5908,-.0649,0;2.0985,2.5111,0;3.0985,2.5137,0;3.2067,5.447,0;3.709,4.5824,0;1.477,4.5764,0;1.9747,5.4438,0;3.0959,3.5137,0;2.0959,3.5111,0;
Duplicates	DB13835_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p0.sdf