CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183836 (98602)

Formula C₂₅H₂₅NO₃

MW 387.48

InChIKey IUJTVDNJFPZYBL-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.43

logP 5.7752

PSA 57.61

MR 116.959

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.39125

PM7_Total_Energy_ev -4480.2466

PM7_Electronic_Energy_ev -37779.43117

PM7_Dipole_Debye 5.00924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 418.7

PM7_COSMO_Volue_cubic_ang 488.02

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.7277660584853787

OPENEYE_Name 2-[4-[(~{N}-pentanoylanilino)methyl]phenyl]benzoic acid

SMILES c1ccc(cc1)N(C(=O)CCCC)Cc2ccc(cc2)c3ccccc3C(=O)O

Canonical_SMILES CCCCC(=O)N(c1ccccc1)Cc1ccc(cc1)c1ccccc1C(=O)O

InChI 1/C25H25NO3/c1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H25NO3/c1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,29)

AuxInfo 1/1/N:21,24,25,1,4,5,2,3,12,13,6,9,23,10,11,7,8,22,17,14,18,15,16,20,19,26,28,27,29/E:(5,6)(9,10)(14,15)(16,17)(28,29)/F:21,24,25,1,4,5,2,3,12,13,6,9,23,10,11,7,8,22,17,14,18,15,16,20,19,26,28,29,27/E:(5,6)(9,10)(14,15)(16,17)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;d7;s8;s4;d5;s7d8;d6s14;d9s15;s10d11;d12s13;s16;;;s17;s20;s21;s23s24;s18s20s22;d19;d20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;-6.7238,5.8854,0;-6.7296,6.8854,0;-.8675,.4975,0;.8675,.4975,0;-5.8577,5.3854,0;-2.6085,5.5181,0;-3.476,4.0156,0;-5.8606,7.3906,0;-1.738,5.0155,0;-2.6055,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,5.0156,0;-4.9887,5.8906,0;-4.9857,6.8957,0;-1.7321,4.0104,0;0,2.0104,0;-4.1211,7.3983,0;.866,3.5104,0;.866,7.5104,0;-.866,3.5104,0;.866,4.5104,0;.866,6.5104,0;.866,5.5104,0;0,3.0104,0;-3.2536,6.9009,0;1.7321,3.0104,0;-4.1241,8.3983,0;0,-.5,0;-7.156,5.6341,0;-7.1637,7.1335,0;-1.3001,.2469,0;1.3001,.2469,0;-5.8569,4.8854,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-5.8635,7.8906,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;-.616,3.9434,0;-1.116,3.0774,0;1.366,4.5104,0;.366,4.5104,0;.366,6.5104,0;1.366,6.5104,0;1.366,5.5104,0;.366,5.5104,0;-3.6918,8.6496,0;

Duplicates ChEBI183836

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183836.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183836.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183836.sdf

Formula	C₂₅H₂₅NO₃
MW	387.48
InChIKey	IUJTVDNJFPZYBL-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.43
logP	5.7752
PSA	57.61
MR	116.959
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.39125
PM7_Total_Energy_ev	-4480.2466
PM7_Electronic_Energy_ev	-37779.43117
PM7_Dipole_Debye	5.00924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	418.7
PM7_COSMO_Volue_cubic_ang	488.02
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.7277660584853787
OPENEYE_Name	2-[4-[(~{N}-pentanoylanilino)methyl]phenyl]benzoic acid
SMILES	c1ccc(cc1)N(C(=O)CCCC)Cc2ccc(cc2)c3ccccc3C(=O)O
Canonical_SMILES	CCCCC(=O)N(c1ccccc1)Cc1ccc(cc1)c1ccccc1C(=O)O
InChI	1/C25H25NO3/c1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H25NO3/c1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h4-12,14-17H,2-3,13,18H2,1H3,(H,28,29)
AuxInfo	1/1/N:21,24,25,1,4,5,2,3,12,13,6,9,23,10,11,7,8,22,17,14,18,15,16,20,19,26,28,27,29/E:(5,6)(9,10)(14,15)(16,17)(28,29)/F:21,24,25,1,4,5,2,3,12,13,6,9,23,10,11,7,8,22,17,14,18,15,16,20,19,26,28,29,27/E:(5,6)(9,10)(14,15)(16,17)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;d7;s8;s4;d5;s7d8;d6s14;d9s15;s10d11;d12s13;s16;;;s17;s20;s21;s23s24;s18s20s22;d19;d20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;-6.7238,5.8854,0;-6.7296,6.8854,0;-.8675,.4975,0;.8675,.4975,0;-5.8577,5.3854,0;-2.6085,5.5181,0;-3.476,4.0156,0;-5.8606,7.3906,0;-1.738,5.0155,0;-2.6055,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,5.0156,0;-4.9887,5.8906,0;-4.9857,6.8957,0;-1.7321,4.0104,0;0,2.0104,0;-4.1211,7.3983,0;.866,3.5104,0;.866,7.5104,0;-.866,3.5104,0;.866,4.5104,0;.866,6.5104,0;.866,5.5104,0;0,3.0104,0;-3.2536,6.9009,0;1.7321,3.0104,0;-4.1241,8.3983,0;0,-.5,0;-7.156,5.6341,0;-7.1637,7.1335,0;-1.3001,.2469,0;1.3001,.2469,0;-5.8569,4.8854,0;-2.6092,6.0181,0;-3.9094,3.7662,0;-5.8635,7.8906,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,7.5104,0;.366,7.5104,0;.866,8.0104,0;-.616,3.9434,0;-1.116,3.0774,0;1.366,4.5104,0;.366,4.5104,0;.366,6.5104,0;1.366,6.5104,0;1.366,5.5104,0;.366,5.5104,0;-3.6918,8.6496,0;
Duplicates	ChEBI183836
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183836.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183836.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183836.sdf