CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01166 (1363)

Formula C₂₀H₂₇N₅O₂

MW 369.47

InChIKey RRGUKTPIGVIEKM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.6027

PSA 81.93

MR 106.5

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.21447

PM7_Total_Energy_ev -4342.18546

PM7_Electronic_Energy_ev -35934.56557

PM7_Dipole_Debye 5.91137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 394.59

PM7_COSMO_Volue_cubic_ang 459.42

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.4962227075551273

OPENEYE_Name 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1~{H}-quinolin-2-one

SMILES c1cc(cc2c1NC(=O)CC2)OCCCCc3nnnn3C4CCCCC4

Canonical_SMILES O=C1CCc2c(N1)ccc(c2)OCCCCc1nnnn1C1CCCCC1

InChI 1/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)/f/h21H

InChI_3D 1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)

AuxInfo 1/1/N:11,12,13,18,19,14,15,17,9,2,1,10,20,3,4,16,6,5,7,8,25,21,22,23,24,26,27/E:(2,3)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4;s8s9;;s11;s11;s12;s13;s14s15;s7;s17;s18;s19;d7;s21;d22;s7s16s23;s5s8;d8;s6s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;-.858,-5.5013,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4815,-6.2926,0;2.6956,-6.911,0;3.3446,-5.302,0;1.7634,-6.535,0;2.4124,-4.926,0;1.6171,-5.5406,0;-.8594,-4.5013,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-1.668,-6.0878,0;-1.3575,-7.0399,0;-.3558,-7.0413,0;-.0459,-6.0856,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.9571,-6.1383,0;3.7169,-6.7337,0;3.068,-7.2446,0;2.4313,-7.3355,0;3.4488,-4.8129,0;3.8443,-5.3201,0;1.6607,-7.0244,0;1.2636,-6.5198,0;2.0419,-4.5902,0;2.6779,-4.5023,0;1.3829,-5.0988,0;-1.3594,-4.502,0;-.3594,-4.5005,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.614,2.0125,0;

Duplicates DB01166

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01166.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01166.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01166.sdf

Formula	C₂₀H₂₇N₅O₂
MW	369.47
InChIKey	RRGUKTPIGVIEKM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.6027
PSA	81.93
MR	106.5
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.21447
PM7_Total_Energy_ev	-4342.18546
PM7_Electronic_Energy_ev	-35934.56557
PM7_Dipole_Debye	5.91137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	394.59
PM7_COSMO_Volue_cubic_ang	459.42
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.4962227075551273
OPENEYE_Name	6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1cc(cc2c1NC(=O)CC2)OCCCCc3nnnn3C4CCCCC4
Canonical_SMILES	O=C1CCc2c(N1)ccc(c2)OCCCCc1nnnn1C1CCCCC1
InChI	1/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)/f/h21H
InChI_3D	1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)
AuxInfo	1/1/N:11,12,13,18,19,14,15,17,9,2,1,10,20,3,4,16,6,5,7,8,25,21,22,23,24,26,27/E:(2,3)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4;s8s9;;s11;s11;s12;s13;s14s15;s7;s17;s18;s19;d7;s21;d22;s7s16s23;s5s8;d8;s6s20;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;-.858,-5.5013,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4815,-6.2926,0;2.6956,-6.911,0;3.3446,-5.302,0;1.7634,-6.535,0;2.4124,-4.926,0;1.6171,-5.5406,0;-.8594,-4.5013,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-1.668,-6.0878,0;-1.3575,-7.0399,0;-.3558,-7.0413,0;-.0459,-6.0856,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.9571,-6.1383,0;3.7169,-6.7337,0;3.068,-7.2446,0;2.4313,-7.3355,0;3.4488,-4.8129,0;3.8443,-5.3201,0;1.6607,-7.0244,0;1.2636,-6.5198,0;2.0419,-4.5902,0;2.6779,-4.5023,0;1.3829,-5.0988,0;-1.3594,-4.502,0;-.3594,-4.5005,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.614,2.0125,0;
Duplicates	DB01166
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01166.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01166.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01166.sdf