CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04583 (4891)

Formula C₂₀H₁₅NO₃

MW 317.34

InChIKey LAZPCGBRHLARSI-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.518

PSA 80.39

MR 92.3682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.81267

PM7_Total_Energy_ev -3731.28831

PM7_Electronic_Energy_ev -25848.71393

PM7_Dipole_Debye 2.22961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 343.56

PM7_COSMO_Volue_cubic_ang 371.52

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 3.256444931773879

OPENEYE_Name 3-carbamoyl-5-(4-phenylphenyl)benzoic acid

SMILES c1ccc(cc1)c2ccc(cc2)c3cc(cc(c3)C(=O)O)C(=O)N

Canonical_SMILES NC(=O)c1cc(cc(c1)c1ccc(cc1)c1ccccc1)C(=O)O

InChI 1/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)/f/h23H,21H2

InChI_3D 1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d4s5;s6d7s13;s8d9;d10s11s15;s10d12;d11s12;s17;s18;s19;d19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;.8653,6.5221,0;-.8698,6.5247,0;-.0001,8.026,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;.8697,7.5221,0;-.8743,7.5298,0;1.7372,8.0196,0;-1.7396,8.0311,0;2.6017,7.5171,0;1.7401,9.0196,0;-1.7381,9.0311,0;-2.6063,7.5323,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;1.298,6.2714,0;-1.3024,6.274,0;.0021,8.526,0;2.6003,7.0171,0;3.0355,7.7658,0;-3.039,7.7829,0;

Duplicates DB04583

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04583.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04583.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04583.sdf

Formula	C₂₀H₁₅NO₃
MW	317.34
InChIKey	LAZPCGBRHLARSI-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.518
PSA	80.39
MR	92.3682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.81267
PM7_Total_Energy_ev	-3731.28831
PM7_Electronic_Energy_ev	-25848.71393
PM7_Dipole_Debye	2.22961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	343.56
PM7_COSMO_Volue_cubic_ang	371.52
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	3.256444931773879
OPENEYE_Name	3-carbamoyl-5-(4-phenylphenyl)benzoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)c3cc(cc(c3)C(=O)O)C(=O)N
Canonical_SMILES	NC(=O)c1cc(cc(c1)c1ccc(cc1)c1ccccc1)C(=O)O
InChI	1/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)/f/h23H,21H2
InChI_3D	1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d4s5;s6d7s13;s8d9;d10s11s15;s10d12;d11s12;s17;s18;s19;d19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;.8653,6.5221,0;-.8698,6.5247,0;-.0001,8.026,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;.8697,7.5221,0;-.8743,7.5298,0;1.7372,8.0196,0;-1.7396,8.0311,0;2.6017,7.5171,0;1.7401,9.0196,0;-1.7381,9.0311,0;-2.6063,7.5323,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;1.298,6.2714,0;-1.3024,6.274,0;.0021,8.526,0;2.6003,7.0171,0;3.0355,7.7658,0;-3.039,7.7829,0;
Duplicates	DB04583
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04583.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04583.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04583.sdf