CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13835_p7 (11639)

Formula C₂₂H₂₈N₃O₂

MW 366.48

InChIKey MSPRUJDUTKRMLM-MSSKXMEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 1.9206

PSA 48.56

MR 111.399

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.56953

PM7_Total_Energy_ev -4222.9058

PM7_Electronic_Energy_ev -37253.49398

PM7_Dipole_Debye 14.38485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.774

PM7_LUMO_Energy_ev -3.781

PM7_COSMO_Area_square_ang 392.13

PM7_COSMO_Volue_cubic_ang 469.53

PM7_Electron_Affinity_ev 3.781

PM7_Ionization_Energy_ev 10.774

PM7_Energy_Gap_ev 6.993

PM7_Global_Hardness_ev 3.4965

PM7_Global_Softness_ev 0.286000286000286

PM7_Chemical_Potential_ev -7.2775

PM7_Electronigativity_ev 7.2775

PM7_Back_Donation_Energy_ev -0.874125

PM7_Electrophilicity_ev 7.573574467324467

OPENEYE_Name diethyl-[2-[3-[(4-methoxyphenyl)methyl]-2-oxo-quinoxalin-1-yl]ethyl]ammonium

SMILES c1ccc2c(c1)nc(c(=O)n2CC[NH+](CC)CC)Cc3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)Cc1nc2ccccc2n(c1=O)CC[NH+](CC)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/p+1/fC22H28N3O2/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;.5932,4.507,0;2.5878,6.5124,0;7.8135,-3.5035,0;4.3408,-.4979,0;2.5985,2.5124,0;1.5932,4.5097,0;2.5905,5.5124,0;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;.5945,4.007,0;.5919,5.007,0;.0932,4.5057,0;2.0878,6.511,0;3.0878,6.5137,0;2.5865,7.0124,0;7.3135,-3.5034,0;8.3135,-3.5036,0;7.8135,-4.0035,0;4.0907,-.9309,0;4.5908,-.0649,0;3.0985,2.5137,0;2.0985,2.5111,0;1.5919,5.0097,0;1.5945,4.0097,0;3.0905,5.5137,0;2.0905,5.511,0;2.0959,3.5111,0;3.0959,3.5137,0;3.0932,4.5137,0;

Duplicates DB13835_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p7.sdf

Formula	C₂₂H₂₈N₃O₂
MW	366.48
InChIKey	MSPRUJDUTKRMLM-MSSKXMEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	1.9206
PSA	48.56
MR	111.399
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.56953
PM7_Total_Energy_ev	-4222.9058
PM7_Electronic_Energy_ev	-37253.49398
PM7_Dipole_Debye	14.38485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.774
PM7_LUMO_Energy_ev	-3.781
PM7_COSMO_Area_square_ang	392.13
PM7_COSMO_Volue_cubic_ang	469.53
PM7_Electron_Affinity_ev	3.781
PM7_Ionization_Energy_ev	10.774
PM7_Energy_Gap_ev	6.993
PM7_Global_Hardness_ev	3.4965
PM7_Global_Softness_ev	0.286000286000286
PM7_Chemical_Potential_ev	-7.2775
PM7_Electronigativity_ev	7.2775
PM7_Back_Donation_Energy_ev	-0.874125
PM7_Electrophilicity_ev	7.573574467324467
OPENEYE_Name	diethyl-[2-[3-[(4-methoxyphenyl)methyl]-2-oxo-quinoxalin-1-yl]ethyl]ammonium
SMILES	c1ccc2c(c1)nc(c(=O)n2CC[NH+](CC)CC)Cc3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)Cc1nc2ccccc2n(c1=O)CC[NH+](CC)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/p+1/fC22H28N3O2/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;.5932,4.507,0;2.5878,6.5124,0;7.8135,-3.5035,0;4.3408,-.4979,0;2.5985,2.5124,0;1.5932,4.5097,0;2.5905,5.5124,0;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;.5945,4.007,0;.5919,5.007,0;.0932,4.5057,0;2.0878,6.511,0;3.0878,6.5137,0;2.5865,7.0124,0;7.3135,-3.5034,0;8.3135,-3.5036,0;7.8135,-4.0035,0;4.0907,-.9309,0;4.5908,-.0649,0;3.0985,2.5137,0;2.0985,2.5111,0;1.5919,5.0097,0;1.5945,4.0097,0;3.0905,5.5137,0;2.0905,5.511,0;2.0959,3.5111,0;3.0959,3.5137,0;3.0932,4.5137,0;
Duplicates	DB13835_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13835_p7.sdf