CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17033_p7 (13280)

Formula C₂₆H₂₆N₃O₂

MW 412.51

InChIKey VTGBZWHPJFMTKS-IRDSUDMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 5.5924

PSA 78.49

MR 126.974

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.29788

PM7_Total_Energy_ev -4687.76561

PM7_Electronic_Energy_ev -42751.28757

PM7_Dipole_Debye 13.16773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.447

PM7_LUMO_Energy_ev -4.716

PM7_COSMO_Area_square_ang 416.41

PM7_COSMO_Volue_cubic_ang 510.84

PM7_Electron_Affinity_ev 4.716

PM7_Ionization_Energy_ev 11.447

PM7_Energy_Gap_ev 6.731

PM7_Global_Hardness_ev 3.3655

PM7_Global_Softness_ev 0.2971326697370376

PM7_Chemical_Potential_ev -8.0815

PM7_Electronigativity_ev 8.0815

PM7_Back_Donation_Energy_ev -0.841375

PM7_Electrophilicity_ev 9.702962746991531

OPENEYE_Name ~{N}-(4-amino-2-methyl-quinolin-1-ium-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc3c(c2)c(cc([nH+]3)C)N)COc4ccc(cc4)CC

Canonical_SMILES CCc1ccc(cc1)OCc1ccccc1C(=O)Nc1ccc2c(c1)c(N)cc([nH+]2)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)/p+1/fC26H26N3O2/h28-29H,27H2/q+1

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)/p+1

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:57nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;2.614,2.0125,0;

Duplicates DB17033_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p7.sdf

Formula	C₂₆H₂₆N₃O₂
MW	412.51
InChIKey	VTGBZWHPJFMTKS-IRDSUDMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	5.5924
PSA	78.49
MR	126.974
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.29788
PM7_Total_Energy_ev	-4687.76561
PM7_Electronic_Energy_ev	-42751.28757
PM7_Dipole_Debye	13.16773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.447
PM7_LUMO_Energy_ev	-4.716
PM7_COSMO_Area_square_ang	416.41
PM7_COSMO_Volue_cubic_ang	510.84
PM7_Electron_Affinity_ev	4.716
PM7_Ionization_Energy_ev	11.447
PM7_Energy_Gap_ev	6.731
PM7_Global_Hardness_ev	3.3655
PM7_Global_Softness_ev	0.2971326697370376
PM7_Chemical_Potential_ev	-8.0815
PM7_Electronigativity_ev	8.0815
PM7_Back_Donation_Energy_ev	-0.841375
PM7_Electrophilicity_ev	9.702962746991531
OPENEYE_Name	~{N}-(4-amino-2-methyl-quinolin-1-ium-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc3c(c2)c(cc([nH+]3)C)N)COc4ccc(cc4)CC
Canonical_SMILES	CCc1ccc(cc1)OCc1ccccc1C(=O)Nc1ccc2c(c1)c(N)cc([nH+]2)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)/p+1/fC26H26N3O2/h28-29H,27H2/q+1
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)/p+1
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:57nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;2.614,2.0125,0;
Duplicates	DB17033_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17033_p7.sdf