CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101710_s0_p0 (1835)

Formula C₂₈H₄₇N₃O₂

MW 457.7

InChIKey CLKPHAQAUVERIL-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 18

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.39

logP 6.3938

PSA 75.43

MR 142.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.96216

PM7_Total_Energy_ev -5225.30379

PM7_Electronic_Energy_ev -49590.36684

PM7_Dipole_Debye 5.40064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 549.17

PM7_COSMO_Volue_cubic_ang 634.69

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 2.4397066906961027

OPENEYE_Name (2~{S})-2-amino-3-phenyl-~{N}-[[(2~{R})-1-tridecanoyl-2-piperidyl]methyl]propanamide

SMILES c1ccc(cc1)CC(C(=O)NCC2CCCCN2C(=O)CCCCCCCCCCCC)N

Canonical_SMILES CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](Cc1ccccc1)N

InChI 1/C28H47N3O2/c1-2-3-4-5-6-7-8-9-10-14-20-27(32)31-21-16-15-19-25(31)23-30-28(33)26(29)22-24-17-12-11-13-18-24/h11-13,17-18,25-26H,2-10,14-16,19-23,29H2,1H3,(H,30,33)/f/h30H

InChI_3D 1S/C28H47N3O2/c1-2-3-4-5-6-7-8-9-10-14-20-27(32)31-21-16-15-19-25(31)23-30-28(33)26(29)22-24-17-12-11-13-18-24/h11-13,17-18,25-26H,2-10,14-16,19-23,29H2,1H3,(H,30,33)/t25-,26+/m1/s1

AuxInfo 1/1/N:14,18,20,22,24,26,27,25,23,21,1,2,3,19,9,10,4,5,11,16,12,15,17,6,13,28,7,8,30,31,29,32,33/E:(12,13)(17,18)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;;s6;s7;s13;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25s26;s8s15;s7s12s13;s28;s8s17;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s31;/rC:.6868,-3.7524,0;.3439,-2.813,0;1.6708,-3.9308,0;.9915,-2.0442,0;2.3184,-3.1621,0;1.9821,-2.2149,0;0,3.0104,0;3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.0104,0;2.6264,-1.4501,0;-.866,3.5104,0;2.5903,1.1954,0;-9.5263,8.5104,0;-1.7321,4.0104,0;-8.6603,8.0104,0;-2.5981,4.5104,0;-7.7942,7.5104,0;-3.4641,5.0104,0;-6.9282,7.0104,0;-4.3301,5.5104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;3.2707,-.6853,0;0,2.0104,0;4.0354,-1.3296,0;3.5748,1.0198,0;.866,3.5104,0;4.8994,-.0961,0;.3646,-4.1348,0;-.1485,-2.7259,0;1.8402,-4.4012,0;.82,-1.5745,0;2.8104,-3.2513,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-10.8253,9.2604,0;2.244,-1.1279,0;3.0088,-1.7722,0;-.616,3.9434,0;-1.116,3.0774,0;2.5025,.7032,0;2.6781,1.6877,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-8.0442,7.0774,0;-7.5442,7.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-4.9462,6.4434,0;-5.4462,5.5774,0;2.8883,-.3632,0;4.5056,-1.1595,0;3.9476,-1.8218,0;3.8969,1.4022,0;

Duplicates CHEMBL101710_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p0.sdf

Formula	C₂₈H₄₇N₃O₂
MW	457.7
InChIKey	CLKPHAQAUVERIL-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	18
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.39
logP	6.3938
PSA	75.43
MR	142.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.96216
PM7_Total_Energy_ev	-5225.30379
PM7_Electronic_Energy_ev	-49590.36684
PM7_Dipole_Debye	5.40064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	549.17
PM7_COSMO_Volue_cubic_ang	634.69
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	2.4397066906961027
OPENEYE_Name	(2~{S})-2-amino-3-phenyl-~{N}-[[(2~{R})-1-tridecanoyl-2-piperidyl]methyl]propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCC2CCCCN2C(=O)CCCCCCCCCCCC)N
Canonical_SMILES	CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](Cc1ccccc1)N
InChI	1/C28H47N3O2/c1-2-3-4-5-6-7-8-9-10-14-20-27(32)31-21-16-15-19-25(31)23-30-28(33)26(29)22-24-17-12-11-13-18-24/h11-13,17-18,25-26H,2-10,14-16,19-23,29H2,1H3,(H,30,33)/f/h30H
InChI_3D	1S/C28H47N3O2/c1-2-3-4-5-6-7-8-9-10-14-20-27(32)31-21-16-15-19-25(31)23-30-28(33)26(29)22-24-17-12-11-13-18-24/h11-13,17-18,25-26H,2-10,14-16,19-23,29H2,1H3,(H,30,33)/t25-,26+/m1/s1
AuxInfo	1/1/N:14,18,20,22,24,26,27,25,23,21,1,2,3,19,9,10,4,5,11,16,12,15,17,6,13,28,7,8,30,31,29,32,33/E:(12,13)(17,18)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;;s6;s7;s13;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25s26;s8s15;s7s12s13;s28;s8s17;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s31;/rC:.6868,-3.7524,0;.3439,-2.813,0;1.6708,-3.9308,0;.9915,-2.0442,0;2.3184,-3.1621,0;1.9821,-2.2149,0;0,3.0104,0;3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-10.3923,9.0104,0;2.6264,-1.4501,0;-.866,3.5104,0;2.5903,1.1954,0;-9.5263,8.5104,0;-1.7321,4.0104,0;-8.6603,8.0104,0;-2.5981,4.5104,0;-7.7942,7.5104,0;-3.4641,5.0104,0;-6.9282,7.0104,0;-4.3301,5.5104,0;-6.0622,6.5104,0;-5.1962,6.0104,0;3.2707,-.6853,0;0,2.0104,0;4.0354,-1.3296,0;3.5748,1.0198,0;.866,3.5104,0;4.8994,-.0961,0;.3646,-4.1348,0;-.1485,-2.7259,0;1.8402,-4.4012,0;.82,-1.5745,0;2.8104,-3.2513,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-10.1423,9.4434,0;-10.6423,8.5774,0;-10.8253,9.2604,0;2.244,-1.1279,0;3.0088,-1.7722,0;-.616,3.9434,0;-1.116,3.0774,0;2.5025,.7032,0;2.6781,1.6877,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-8.9103,7.5774,0;-8.4103,8.4434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-8.0442,7.0774,0;-7.5442,7.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-4.9462,6.4434,0;-5.4462,5.5774,0;2.8883,-.3632,0;4.5056,-1.1595,0;3.9476,-1.8218,0;3.8969,1.4022,0;
Duplicates	CHEMBL101710_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101710_s0_p0.sdf