CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17033_p0 (13279)

Formula C₂₆H₂₅N₃O₂

MW 411.5

InChIKey VTGBZWHPJFMTKS-PDBGNUNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 6.1733

PSA 77.24

MR 126.08

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.43276

PM7_Total_Energy_ev -4679.98413

PM7_Electronic_Energy_ev -42387.66449

PM7_Dipole_Debye 7.61156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.108

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 412.59

PM7_COSMO_Volue_cubic_ang 507.94

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.108

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 2.6285913546032176

OPENEYE_Name ~{N}-(4-amino-2-methyl-6-quinolyl)-2-[(4-ethylphenoxy)methyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc3c(c2)c(cc(n3)C)N)COc4ccc(cc4)CC

Canonical_SMILES CCc1ccc(cc1)OCc1ccccc1C(=O)Nc1ccc2c(c1)c(N)cc(n2)C

InChI 1/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)/f/h29H,27H2

InChI_3D 1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)

AuxInfo 1/1/N:24,23,25,2,1,4,3,5,6,8,9,10,7,12,11,26,21,15,16,18,20,14,13,19,17,22,28,27,29,30,31/E:(8,9)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d5;s6;;;s11;d3;s5d6;d4s14;s7d13;s8d11;d12s13;s9d10;s12;s14;s21;;s15s24;s16;s17d21;s19;s18s22;d22;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:-2.59,-3.5091,0;-3.4597,-3.0154,0;-1.7247,-3.0077,0;-3.4641,-2.0102,0;-5.2232,1.7449,0;-4.3623,3.2513,0;.8707,1.5185,0;0,1.0089,0;-4.3505,1.2462,0;-3.4896,2.7526,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;-1.7291,-2.0025,0;-5.2247,2.745,0;-2.5989,-1.4987,0;1.7414,1.0089,0;;2.6039,-.5053,0;-3.4792,1.7475,0;3.4848,1.0014,0;-.8638,-1.5013,0;4.3535,1.4968,0;-6.9612,3.7373,0;-6.0929,3.2411,0;-2.6066,.2513,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;.0029,-2,0;-2.611,1.2513,0;-2.5878,-4.0091,0;-3.8912,-3.2679,0;-1.2909,-3.2564,0;-3.8989,-1.7634,0;-5.6555,1.4937,0;-4.3653,3.7513,0;.8707,2.0185,0;-.4338,1.2576,0;-4.3497,.7462,0;-3.0584,3.0057,0;.8712,-.9993,0;3.9121,-.2597,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-6.7131,4.1714,0;-7.2092,3.3032,0;-7.3953,3.9854,0;-5.8448,3.6752,0;-6.341,2.807,0;-2.1066,.2535,0;-3.1066,.2491,0;3.0299,-1.7577,0;2.1639,-1.7529,0;-1.2987,-.2519,0;

Duplicates DB17033_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p0.sdf

Formula	C₂₆H₂₅N₃O₂
MW	411.5
InChIKey	VTGBZWHPJFMTKS-PDBGNUNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	6.1733
PSA	77.24
MR	126.08
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.43276
PM7_Total_Energy_ev	-4679.98413
PM7_Electronic_Energy_ev	-42387.66449
PM7_Dipole_Debye	7.61156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.108
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	412.59
PM7_COSMO_Volue_cubic_ang	507.94
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.108
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	2.6285913546032176
OPENEYE_Name	~{N}-(4-amino-2-methyl-6-quinolyl)-2-[(4-ethylphenoxy)methyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc3c(c2)c(cc(n3)C)N)COc4ccc(cc4)CC
Canonical_SMILES	CCc1ccc(cc1)OCc1ccccc1C(=O)Nc1ccc2c(c1)c(N)cc(n2)C
InChI	1/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)/f/h29H,27H2
InChI_3D	1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
AuxInfo	1/1/N:24,23,25,2,1,4,3,5,6,8,9,10,7,12,11,26,21,15,16,18,20,14,13,19,17,22,28,27,29,30,31/E:(8,9)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d7;d5;s6;;;s11;d3;s5d6;d4s14;s7d13;s8d11;d12s13;s9d10;s12;s14;s21;;s15s24;s16;s17d21;s19;s18s22;d22;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:-2.59,-3.5091,0;-3.4597,-3.0154,0;-1.7247,-3.0077,0;-3.4641,-2.0102,0;-5.2232,1.7449,0;-4.3623,3.2513,0;.8707,1.5185,0;0,1.0089,0;-4.3505,1.2462,0;-3.4896,2.7526,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;-1.7291,-2.0025,0;-5.2247,2.745,0;-2.5989,-1.4987,0;1.7414,1.0089,0;;2.6039,-.5053,0;-3.4792,1.7475,0;3.4848,1.0014,0;-.8638,-1.5013,0;4.3535,1.4968,0;-6.9612,3.7373,0;-6.0929,3.2411,0;-2.6066,.2513,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;.0029,-2,0;-2.611,1.2513,0;-2.5878,-4.0091,0;-3.8912,-3.2679,0;-1.2909,-3.2564,0;-3.8989,-1.7634,0;-5.6555,1.4937,0;-4.3653,3.7513,0;.8707,2.0185,0;-.4338,1.2576,0;-4.3497,.7462,0;-3.0584,3.0057,0;.8712,-.9993,0;3.9121,-.2597,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-6.7131,4.1714,0;-7.2092,3.3032,0;-7.3953,3.9854,0;-5.8448,3.6752,0;-6.341,2.807,0;-2.1066,.2535,0;-3.1066,.2491,0;3.0299,-1.7577,0;2.1639,-1.7529,0;-1.2987,-.2519,0;
Duplicates	DB17033_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p0.sdf