CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04942 (5280)

Formula C₂₂H₂₅NO₃

MW 351.44

InChIKey MUTNCGKQJGXKEM-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.0591

PSA 66.4

MR 104.042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.30032

PM7_Total_Energy_ev -4112.99543

PM7_Electronic_Energy_ev -32708.31197

PM7_Dipole_Debye 4.82319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 378.45

PM7_COSMO_Volue_cubic_ang 439.62

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 3.3306800643086816

OPENEYE_Name 4-[(1,1,4,4-tetramethyltetralin-6-yl)carbamoyl]benzoic acid

SMILES c1cc(ccc1C(=O)Nc2ccc3c(c2)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES O=C(c1ccc(cc1)C(=O)O)Nc1ccc2c(c1)C(C)(C)CCC2(C)C

InChI 1/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,6,5,15,16,7,8,9,12,10,11,13,14,17,18,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(25,26)/F:19,20,21,22,1,2,3,4,6,5,15,16,7,8,9,12,10,11,13,14,17,18,23,24,26,25/E:(1,2)(3,4)(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s7d10;s6d7;s8;s9;;s15;s10s15;s11s16;s17;s17;s18;s18;s12s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;/rC:-3.4627,.9932,0;-2.5995,2.4982,0;-4.3346,1.4932,0;-3.4715,2.9983,0;.8679,-.4978,0;;.8679,1.5135,0;-2.5995,1.4982,0;-4.3435,2.4983,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-1.732,1.0007,0;-5.2109,2.9958,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-.8675,1.5032,0;-1.7292,.0007,0;-5.2138,3.9958,0;-6.0755,2.4933,0;-3.4605,.4932,0;-2.1669,2.7488,0;-4.7662,1.2407,0;-3.4715,3.4983,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-.8689,2.0032,0;-6.5092,2.7421,0;

Duplicates DB04942

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04942.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04942.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04942.sdf

Formula	C₂₂H₂₅NO₃
MW	351.44
InChIKey	MUTNCGKQJGXKEM-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.0591
PSA	66.4
MR	104.042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.30032
PM7_Total_Energy_ev	-4112.99543
PM7_Electronic_Energy_ev	-32708.31197
PM7_Dipole_Debye	4.82319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	378.45
PM7_COSMO_Volue_cubic_ang	439.62
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	3.3306800643086816
OPENEYE_Name	4-[(1,1,4,4-tetramethyltetralin-6-yl)carbamoyl]benzoic acid
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(c2)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	O=C(c1ccc(cc1)C(=O)O)Nc1ccc2c(c1)C(C)(C)CCC2(C)C
InChI	1/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,6,5,15,16,7,8,9,12,10,11,13,14,17,18,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(25,26)/F:19,20,21,22,1,2,3,4,6,5,15,16,7,8,9,12,10,11,13,14,17,18,23,24,26,25/E:(1,2)(3,4)(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s7d10;s6d7;s8;s9;;s15;s10s15;s11s16;s17;s17;s18;s18;s12s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;/rC:-3.4627,.9932,0;-2.5995,2.4982,0;-4.3346,1.4932,0;-3.4715,2.9983,0;.8679,-.4978,0;;.8679,1.5135,0;-2.5995,1.4982,0;-4.3435,2.4983,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-1.732,1.0007,0;-5.2109,2.9958,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-.8675,1.5032,0;-1.7292,.0007,0;-5.2138,3.9958,0;-6.0755,2.4933,0;-3.4605,.4932,0;-2.1669,2.7488,0;-4.7662,1.2407,0;-3.4715,3.4983,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-.8689,2.0032,0;-6.5092,2.7421,0;
Duplicates	DB04942
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04942.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04942.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04942.sdf