CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103036_s0 (3147)

Formula C₂₈H₃₆N₄O₅

MW 508.62

InChIKey REBSYJOGCNKSJV-PFKJVRLZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.83

logP 4.5104

PSA 127.84

MR 147.257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.83269

PM7_Total_Energy_ev -6148.55657

PM7_Electronic_Energy_ev -58137.00934

PM7_Dipole_Debye 4.28825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 517.16

PM7_COSMO_Volue_cubic_ang 635.78

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.4155

PM7_Electronigativity_ev 4.4155

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.278976066627703

OPENEYE_Name (3~{S})-1-[(2~{S})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]piperidine-3-carboxylic acid

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(C(=O)N3CCCC(C3)C(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N1CCC[C@@H](C1)C(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C

InChI 1/C28H36N4O5/c1-18(2)15-24(26(34)32-14-6-8-21(17-32)27(35)36)30-25(33)16-20-10-12-22(13-11-20)29-28(37)31-23-9-5-4-7-19(23)3/h4-5,7,9-13,18,21,24H,6,8,14-17H2,1-3H3,(H,30,33)(H,35,36)(H2,29,31,37)/f/h29-31,35H

InChI_3D 1S/C28H36N4O5/c1-18(2)15-24(26(34)32-14-6-8-21(17-32)27(35)36)30-25(33)16-20-10-12-22(13-11-20)29-28(37)31-23-9-5-4-7-19(23)3/h4-5,7,9-13,18,21,24H,6,8,14-17H2,1-3H3,(H,30,33)(H,35,36)(H2,29,31,37)/t21-,24-/m0/s1

AuxInfo 1/1/N:23,24,22,1,2,17,3,18,6,4,5,7,8,19,26,25,20,28,10,9,21,11,12,27,15,14,13,16,30,32,31,29,35,34,33,37,36/E:(1,2)(10,11)(12,13)(35,36)/F:23,24,22,1,2,17,3,18,6,4,5,7,8,19,26,25,20,28,10,9,21,11,12,27,15,14,13,16,30,32,31,29,35,34,37,33,36/E:(1,2)(10,11)(12,13)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;;;;s17;s17;;s13s18s20;s10;;;s9s15;;s14s26;s23s24s26;s14s19s20;s11s16;s12s16;s15s27;d13;d14;d15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s32;s37;/rC:-1.634,13.0547,0;-1.1315,12.1901,0;-2.634,13.0576,0;-2.634,6.1056,0;-1.1314,6.9731,0;-1.6341,11.3196,0;-3.1366,6.9761,0;-1.634,7.8436,0;-1.634,6.1085,0;-3.1366,12.1871,0;-2.6392,7.8495,0;-2.6392,11.3136,0;2.5912,.7997,0;0,3.0104,0;-.634,4.3764,0;-2.6392,9.5816,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-4.1366,12.19,0;2.0981,5.3764,0;3.4641,5.0104,0;-1.134,5.2425,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,4.5104,0;0,2.0104,0;-3.1392,8.7156,0;-3.1392,10.4476,0;.366,4.3764,0;3.2333,.0331,0;-.866,3.5104,0;-1.134,3.5104,0;-1.6392,9.5816,0;2.9341,1.7391,0;-1.384,13.4877,0;-.6315,12.1908,0;-2.8834,13.491,0;-2.8834,5.6722,0;-.6314,6.9723,0;-1.3828,10.8873,0;-3.6366,6.9746,0;-1.3828,8.2759,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-4.1381,11.69,0;-4.1351,12.69,0;-4.6366,12.1915,0;1.6651,5.1264,0;2.5311,5.6264,0;1.8481,5.8094,0;3.2141,5.4434,0;3.8971,5.2604,0;3.7141,4.5774,0;-.701,5.4925,0;-1.567,4.9925,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;2.8481,4.0774,0;-3.6392,8.7156,0;-3.6392,10.4476,0;.616,4.8094,0;3.4266,1.8254,0;

Duplicates CHEMBL103036_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103036_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103036_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103036_s0.sdf

Formula	C₂₈H₃₆N₄O₅
MW	508.62
InChIKey	REBSYJOGCNKSJV-PFKJVRLZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.83
logP	4.5104
PSA	127.84
MR	147.257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.83269
PM7_Total_Energy_ev	-6148.55657
PM7_Electronic_Energy_ev	-58137.00934
PM7_Dipole_Debye	4.28825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	517.16
PM7_COSMO_Volue_cubic_ang	635.78
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.4155
PM7_Electronigativity_ev	4.4155
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.278976066627703
OPENEYE_Name	(3~{S})-1-[(2~{S})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]piperidine-3-carboxylic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(C(=O)N3CCCC(C3)C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N1CCC[C@@H](C1)C(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C
InChI	1/C28H36N4O5/c1-18(2)15-24(26(34)32-14-6-8-21(17-32)27(35)36)30-25(33)16-20-10-12-22(13-11-20)29-28(37)31-23-9-5-4-7-19(23)3/h4-5,7,9-13,18,21,24H,6,8,14-17H2,1-3H3,(H,30,33)(H,35,36)(H2,29,31,37)/f/h29-31,35H
InChI_3D	1S/C28H36N4O5/c1-18(2)15-24(26(34)32-14-6-8-21(17-32)27(35)36)30-25(33)16-20-10-12-22(13-11-20)29-28(37)31-23-9-5-4-7-19(23)3/h4-5,7,9-13,18,21,24H,6,8,14-17H2,1-3H3,(H,30,33)(H,35,36)(H2,29,31,37)/t21-,24-/m0/s1
AuxInfo	1/1/N:23,24,22,1,2,17,3,18,6,4,5,7,8,19,26,25,20,28,10,9,21,11,12,27,15,14,13,16,30,32,31,29,35,34,33,37,36/E:(1,2)(10,11)(12,13)(35,36)/F:23,24,22,1,2,17,3,18,6,4,5,7,8,19,26,25,20,28,10,9,21,11,12,27,15,14,13,16,30,32,31,29,35,34,37,33,36/E:(1,2)(10,11)(12,13)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;;;;s17;s17;;s13s18s20;s10;;;s9s15;;s14s26;s23s24s26;s14s19s20;s11s16;s12s16;s15s27;d13;d14;d15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s32;s37;/rC:-1.634,13.0547,0;-1.1315,12.1901,0;-2.634,13.0576,0;-2.634,6.1056,0;-1.1314,6.9731,0;-1.6341,11.3196,0;-3.1366,6.9761,0;-1.634,7.8436,0;-1.634,6.1085,0;-3.1366,12.1871,0;-2.6392,7.8495,0;-2.6392,11.3136,0;2.5912,.7997,0;0,3.0104,0;-.634,4.3764,0;-2.6392,9.5816,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-4.1366,12.19,0;2.0981,5.3764,0;3.4641,5.0104,0;-1.134,5.2425,0;1.7321,4.0104,0;.866,3.5104,0;2.5981,4.5104,0;0,2.0104,0;-3.1392,8.7156,0;-3.1392,10.4476,0;.366,4.3764,0;3.2333,.0331,0;-.866,3.5104,0;-1.134,3.5104,0;-1.6392,9.5816,0;2.9341,1.7391,0;-1.384,13.4877,0;-.6315,12.1908,0;-2.8834,13.491,0;-2.8834,5.6722,0;-.6314,6.9723,0;-1.3828,10.8873,0;-3.6366,6.9746,0;-1.3828,8.2759,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-4.1381,11.69,0;-4.1351,12.69,0;-4.6366,12.1915,0;1.6651,5.1264,0;2.5311,5.6264,0;1.8481,5.8094,0;3.2141,5.4434,0;3.8971,5.2604,0;3.7141,4.5774,0;-.701,5.4925,0;-1.567,4.9925,0;1.4821,4.4434,0;1.9821,3.5774,0;1.116,3.0774,0;2.8481,4.0774,0;-3.6392,8.7156,0;-3.6392,10.4476,0;.616,4.8094,0;3.4266,1.8254,0;
Duplicates	CHEMBL103036_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103036_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103036_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103036_s0.sdf