CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03471 (3751)

Formula C₂₅H₃₃NO₃

MW 395.54

InChIKey SMNHQYPORNSAQH-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.22

logP 5.5529

PSA 66.4

MR 118.353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.8701

PM7_Total_Energy_ev -4589.80544

PM7_Electronic_Energy_ev -39884.43767

PM7_Dipole_Debye 5.66094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev 0.345

PM7_COSMO_Area_square_ang 445.97

PM7_COSMO_Volue_cubic_ang 532.84

PM7_Electron_Affinity_ev -0.345

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 9.703

PM7_Global_Hardness_ev 4.8515

PM7_Global_Softness_ev 0.20612181799443471

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.212875

PM7_Electrophilicity_ev 2.093016824693394

OPENEYE_Name (4~{R})-6-phenyl-4-(7-phenylheptanoylamino)hexanoic acid

SMILES c1ccc(cc1)CCCCCCC(=O)NC(CCc2ccccc2)CCC(=O)O

Canonical_SMILES O=C(N[C@H](CCc1ccccc1)CCC(=O)O)CCCCCCc1ccccc1

InChI 1/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1

AuxInfo 1/1/N:23,24,1,2,19,3,4,5,6,21,15,7,8,9,10,17,16,20,22,18,11,12,25,13,14,26,27,28,29/E:(6,7)(8,9)(12,13)(14,15)(28,29)/F:23,24,1,2,19,3,4,5,6,21,15,7,8,9,10,17,16,20,22,18,11,12,25,13,14,26,27,29,28/E:(6,7)(8,9)(12,13)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21s23;s20s22;s13s25;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;/rC:;-.866,15.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,15.0233,0;-1.7335,15.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,14.0181,0;-1.7335,14.0181,0;0,2.0104,0;-.866,13.5104,0;0,9.0104,0;-3.866,10.5104,0;0,3.0104,0;-.866,12.5104,0;0,8.0104,0;-2.866,10.5104,0;0,4.0104,0;-.866,11.5104,0;0,7.0104,0;-1.866,10.5104,0;0,5.0104,0;0,6.0104,0;-.866,10.5104,0;-.866,9.5104,0;.866,9.5104,0;-4.366,11.3764,0;-4.366,9.6444,0;0,-.5,0;-.866,16.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,15.2739,0;-2.1662,15.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,13.7694,0;-2.1673,13.7694,0;-.5,3.0104,0;.5,3.0104,0;-.366,12.5104,0;-1.366,12.5104,0;.5,8.0104,0;-.5,8.0104,0;-2.866,11.0104,0;-2.866,10.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,11.5104,0;-1.366,11.5104,0;.5,7.0104,0;-.5,7.0104,0;-1.866,11.0104,0;-1.866,10.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.366,10.5104,0;-1.299,9.2604,0;-4.866,9.6444,0;

Duplicates DB03471

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03471.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03471.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03471.sdf

Formula	C₂₅H₃₃NO₃
MW	395.54
InChIKey	SMNHQYPORNSAQH-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.22
logP	5.5529
PSA	66.4
MR	118.353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.8701
PM7_Total_Energy_ev	-4589.80544
PM7_Electronic_Energy_ev	-39884.43767
PM7_Dipole_Debye	5.66094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	0.345
PM7_COSMO_Area_square_ang	445.97
PM7_COSMO_Volue_cubic_ang	532.84
PM7_Electron_Affinity_ev	-0.345
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	9.703
PM7_Global_Hardness_ev	4.8515
PM7_Global_Softness_ev	0.20612181799443471
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.212875
PM7_Electrophilicity_ev	2.093016824693394
OPENEYE_Name	(4~{R})-6-phenyl-4-(7-phenylheptanoylamino)hexanoic acid
SMILES	c1ccc(cc1)CCCCCCC(=O)NC(CCc2ccccc2)CCC(=O)O
Canonical_SMILES	O=C(N[C@H](CCc1ccccc1)CCC(=O)O)CCCCCCc1ccccc1
InChI	1/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1
AuxInfo	1/1/N:23,24,1,2,19,3,4,5,6,21,15,7,8,9,10,17,16,20,22,18,11,12,25,13,14,26,27,28,29/E:(6,7)(8,9)(12,13)(14,15)(28,29)/F:23,24,1,2,19,3,4,5,6,21,15,7,8,9,10,17,16,20,22,18,11,12,25,13,14,26,27,29,28/E:(6,7)(8,9)(12,13)(14,15)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21s23;s20s22;s13s25;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;/rC:;-.866,15.5208,0;-.8675,.4975,0;.8675,.4975,0;.0015,15.0233,0;-1.7335,15.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,14.0181,0;-1.7335,14.0181,0;0,2.0104,0;-.866,13.5104,0;0,9.0104,0;-3.866,10.5104,0;0,3.0104,0;-.866,12.5104,0;0,8.0104,0;-2.866,10.5104,0;0,4.0104,0;-.866,11.5104,0;0,7.0104,0;-1.866,10.5104,0;0,5.0104,0;0,6.0104,0;-.866,10.5104,0;-.866,9.5104,0;.866,9.5104,0;-4.366,11.3764,0;-4.366,9.6444,0;0,-.5,0;-.866,16.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,15.2739,0;-2.1662,15.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,13.7694,0;-2.1673,13.7694,0;-.5,3.0104,0;.5,3.0104,0;-.366,12.5104,0;-1.366,12.5104,0;.5,8.0104,0;-.5,8.0104,0;-2.866,11.0104,0;-2.866,10.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,11.5104,0;-1.366,11.5104,0;.5,7.0104,0;-.5,7.0104,0;-1.866,11.0104,0;-1.866,10.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.366,10.5104,0;-1.299,9.2604,0;-4.866,9.6444,0;
Duplicates	DB03471
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03471.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03471.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03471.sdf