CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00731 (815)

Formula C₁₉H₂₇NO₃

MW 317.43

InChIKey OELFLUMRDSZNSF-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.32

logP 3.6518

PSA 66.4

MR 91.7515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.15961

PM7_Total_Energy_ev -3771.87777

PM7_Electronic_Energy_ev -29823.28255

PM7_Dipole_Debye 4.19251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev 0.133

PM7_COSMO_Area_square_ang 352.75

PM7_COSMO_Volue_cubic_ang 414.75

PM7_Electron_Affinity_ev -0.133

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 2.307063698349226

OPENEYE_Name (2~{R})-2-[(4-isopropylcyclohexanecarbonyl)amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCC(CC2)C(C)C

Canonical_SMILES CC([C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C

InChI 1/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,11,12,9,10,17,19,6,14,13,18,7,8,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)(22,23)/F:15,16,1,2,3,4,5,11,12,9,10,17,19,6,14,13,18,7,8,20,21,23,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;s7s9s10;s11s12;;;s6;s8s17;s14s15s16;s7s18;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;-1,4.7604,0;4.1884,3.5487,0;3.0744,4.8789,0;4.959,4.1941,0;3.8451,5.5243,0;3.25,3.8944,0;4.7913,5.1851,0;6.5442,6.18,0;7.5413,5.1771,0;0,3.7604,0;0,4.7604,0;6.5413,5.18,0;1,4.7604,0;1,3.0283,0;-1.5,5.6264,0;-1.5,3.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9371,3.1164,0;4.5708,3.2266,0;2.8244,5.3119,0;2.6048,4.7074,0;5.2078,3.7603,0;5.4297,4.3628,0;4.0938,5.958,0;3.4618,5.8453,0;3.1622,3.4021,0;4.8776,5.6776,0;7.0442,6.1785,0;6.0442,6.1815,0;6.5457,6.68,0;7.5398,4.6771,0;7.5428,5.6771,0;8.0413,5.1756,0;-.5,3.7604,0;.5,3.7604,0;0,5.2604,0;6.5398,4.68,0;1.25,5.1934,0;-2,3.8944,0;

Duplicates DB00731

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00731.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00731.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00731.sdf

Formula	C₁₉H₂₇NO₃
MW	317.43
InChIKey	OELFLUMRDSZNSF-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.32
logP	3.6518
PSA	66.4
MR	91.7515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.15961
PM7_Total_Energy_ev	-3771.87777
PM7_Electronic_Energy_ev	-29823.28255
PM7_Dipole_Debye	4.19251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	0.133
PM7_COSMO_Area_square_ang	352.75
PM7_COSMO_Volue_cubic_ang	414.75
PM7_Electron_Affinity_ev	-0.133
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	2.307063698349226
OPENEYE_Name	(2~{R})-2-[(4-isopropylcyclohexanecarbonyl)amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCC(CC2)C(C)C
Canonical_SMILES	CC([C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C
InChI	1/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,11,12,9,10,17,19,6,14,13,18,7,8,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)(22,23)/F:15,16,1,2,3,4,5,11,12,9,10,17,19,6,14,13,18,7,8,20,21,23,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;s7s9s10;s11s12;;;s6;s8s17;s14s15s16;s7s18;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8944,0;-1,4.7604,0;4.1884,3.5487,0;3.0744,4.8789,0;4.959,4.1941,0;3.8451,5.5243,0;3.25,3.8944,0;4.7913,5.1851,0;6.5442,6.18,0;7.5413,5.1771,0;0,3.7604,0;0,4.7604,0;6.5413,5.18,0;1,4.7604,0;1,3.0283,0;-1.5,5.6264,0;-1.5,3.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9371,3.1164,0;4.5708,3.2266,0;2.8244,5.3119,0;2.6048,4.7074,0;5.2078,3.7603,0;5.4297,4.3628,0;4.0938,5.958,0;3.4618,5.8453,0;3.1622,3.4021,0;4.8776,5.6776,0;7.0442,6.1785,0;6.0442,6.1815,0;6.5457,6.68,0;7.5398,4.6771,0;7.5428,5.6771,0;8.0413,5.1756,0;-.5,3.7604,0;.5,3.7604,0;0,5.2604,0;6.5398,4.68,0;1.25,5.1934,0;-2,3.8944,0;
Duplicates	DB00731
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00731.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00731.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00731.sdf