CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12082 (9816)

Formula C₂₂H₂₅N₃O₄

MW 395.46

InChIKey ZVNYJIZDIRKMBF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.6918

PSA 71.11

MR 120.694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.39497

PM7_Total_Energy_ev -4778.85985

PM7_Electronic_Energy_ev -38765.7592

PM7_Dipole_Debye 4.71478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.939

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 413.81

PM7_COSMO_Volue_cubic_ang 466.67

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 7.939

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -4.1405

PM7_Electronigativity_ev 4.1405

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 2.2566460773989734

OPENEYE_Name 6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1~{H}-quinolin-2-one

SMILES c1cc(c(cc1C(=O)N2CCN(CC2)c3ccc4c(c3)CCC(=O)N4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2

InChI 1/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)

AuxInfo 1/1/N:21,22,1,15,2,3,4,16,17,18,19,20,6,5,8,7,9,10,11,12,13,14,23,24,25,26,27,28,29/E:(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s6;s2d6;s3d8;s4;s5d11;;s7;s8;s13s15;;;s17;s18;;;s10s13;s9s17s18;s14s19s20;d13;d14;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:-4.3397,-.5114,0;0,1.0089,0;.8707,1.5185,0;-5.2043,-.0089,0;-5.2073,-2.0141,0;.8707,-.4993,0;-4.3367,-1.5115,0;1.7371,0,0;;1.7414,1.0089,0;-6.0748,-.5115,0;-6.0807,-1.5167,0;3.4848,1.0014,0;-3.47,-2.0102,0;2.6039,-.5053,0;3.4805,-.0073,0;-.8611,-1.5013,0;-1.7307,-.0001,0;-1.7308,-2.0051,0;-2.6004,-.504,0;-6.9364,.991,0;-7.8128,-1.5167,0;2.6125,1.5125,0;-.8653,-.5013,0;-2.6047,-1.5089,0;4.3535,1.4968,0;-3.4685,-3.0102,0;-6.9393,-.009,0;-6.9467,-2.0167,0;-3.9067,-.2614,0;-.4338,1.2576,0;.8707,2.0185,0;-5.2036,.4911,0;-5.2058,-2.5141,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.3689,-1.4128,0;-.6889,-1.9707,0;-2.0523,.3827,0;-1.4091,.3828,0;-1.4081,-2.387,0;-2.0501,-2.3898,0;-3.093,-.5896,0;-2.7712,-.034,0;-6.4364,.9895,0;-7.4364,.9925,0;-6.9349,1.491,0;-8.0628,-1.9497,0;-7.5628,-1.0837,0;-8.2458,-1.2667,0;2.614,2.0125,0;

Duplicates DB12082

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12082.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12082.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12082.sdf

Formula	C₂₂H₂₅N₃O₄
MW	395.46
InChIKey	ZVNYJIZDIRKMBF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.6918
PSA	71.11
MR	120.694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.39497
PM7_Total_Energy_ev	-4778.85985
PM7_Electronic_Energy_ev	-38765.7592
PM7_Dipole_Debye	4.71478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.939
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	413.81
PM7_COSMO_Volue_cubic_ang	466.67
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	7.939
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-4.1405
PM7_Electronigativity_ev	4.1405
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	2.2566460773989734
OPENEYE_Name	6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1cc(c(cc1C(=O)N2CCN(CC2)c3ccc4c(c3)CCC(=O)N4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2
InChI	1/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)
AuxInfo	1/1/N:21,22,1,15,2,3,4,16,17,18,19,20,6,5,8,7,9,10,11,12,13,14,23,24,25,26,27,28,29/E:(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s6;s2d6;s3d8;s4;s5d11;;s7;s8;s13s15;;;s17;s18;;;s10s13;s9s17s18;s14s19s20;d13;d14;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:-4.3397,-.5114,0;0,1.0089,0;.8707,1.5185,0;-5.2043,-.0089,0;-5.2073,-2.0141,0;.8707,-.4993,0;-4.3367,-1.5115,0;1.7371,0,0;;1.7414,1.0089,0;-6.0748,-.5115,0;-6.0807,-1.5167,0;3.4848,1.0014,0;-3.47,-2.0102,0;2.6039,-.5053,0;3.4805,-.0073,0;-.8611,-1.5013,0;-1.7307,-.0001,0;-1.7308,-2.0051,0;-2.6004,-.504,0;-6.9364,.991,0;-7.8128,-1.5167,0;2.6125,1.5125,0;-.8653,-.5013,0;-2.6047,-1.5089,0;4.3535,1.4968,0;-3.4685,-3.0102,0;-6.9393,-.009,0;-6.9467,-2.0167,0;-3.9067,-.2614,0;-.4338,1.2576,0;.8707,2.0185,0;-5.2036,.4911,0;-5.2058,-2.5141,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.3689,-1.4128,0;-.6889,-1.9707,0;-2.0523,.3827,0;-1.4091,.3828,0;-1.4081,-2.387,0;-2.0501,-2.3898,0;-3.093,-.5896,0;-2.7712,-.034,0;-6.4364,.9895,0;-7.4364,.9925,0;-6.9349,1.491,0;-8.0628,-1.9497,0;-7.5628,-1.0837,0;-8.2458,-1.2667,0;2.614,2.0125,0;
Duplicates	DB12082
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12082.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12082.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12082.sdf