CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103417 (3529)

Formula C₂₇H₃₅N₅O₅

MW 509.6

InChIKey RTBPYXNWBVVVHB-SWSKHUNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.03

logP 4.244

PSA 139.87

MR 142.977

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.48576

PM7_Total_Energy_ev -6196.40034

PM7_Electronic_Energy_ev -58786.72561

PM7_Dipole_Debye 7.9153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 517.27

PM7_COSMO_Volue_cubic_ang 646.11

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.4507040600797936

OPENEYE_Name 2-[allyl-[[(2~{R})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]amino]acetic acid

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

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

InChI 1/C27H35N5O5/c1-5-14-32(17-25(34)35)31-26(36)23(15-18(2)3)29-24(33)16-20-10-12-21(13-11-20)28-27(37)30-22-9-7-6-8-19(22)4/h5-13,18,23H,1,14-17H2,2-4H3,(H,29,33)(H,31,36)(H,34,35)(H2,28,30,37)/f/h28-31,34H

InChI_3D 1S/C27H35N5O5/c1-5-14-32(17-25(34)35)31-26(36)23(15-18(2)3)29-24(33)16-20-10-12-21(13-11-20)28-27(37)30-22-9-7-6-8-19(22)4/h5-13,18,23H,1,14-17H2,2-4H3,(H,29,33)(H,31,36)(H,34,35)(H2,28,30,37)/t23-/m1/s1

AuxInfo 1/1/N:13,20,21,19,14,1,2,3,6,4,5,7,8,23,25,22,24,27,10,9,11,12,26,15,17,16,18,28,30,29,31,32,33,35,37,34,36/E:(2,3)(10,11)(12,13)(34,35)/F:13,20,21,19,14,1,2,3,6,4,5,7,8,23,25,22,24,27,10,9,11,12,26,15,17,16,18,28,30,29,31,32,33,37,35,34,36/E:(2,3)(10,11)(12,13)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;d13;;;;;s10;;;s9s15;s14;s17;;s16s25;s20s21s25;s11s18;s12s18;s15s26;s16;s23s24s31;d15;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;1.526,6.8931,0;2.3935,5.3906,0;-.8675,1.5027,0;.6554,6.3905,0;1.5229,4.888,0;2.3906,6.3906,0;.8675,1.5027,0;.6495,5.3854,0;0,2.0104,0;10.1848,8.8906,0;9.3188,8.3906,0;4.1226,7.3906,0;5.8547,9.3906,0;7.5867,11.3906,0;-.866,3.5104,0;2.3856,2.3732,0;3.1226,10.1227,0;3.4887,11.4887,0;3.2566,6.8906,0;8.4528,8.8906,0;7.5867,10.3906,0;4.4887,9.7566,0;4.9887,8.8906,0;3.9887,10.6227,0;-.866,4.5104,0;0,3.0104,0;4.1226,8.3906,0;6.7207,8.8906,0;7.5867,9.3906,0;4.9887,6.8906,0;5.8547,10.3906,0;6.7207,11.8906,0;-1.7321,3.0104,0;8.4528,11.8906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.5267,7.3931,0;2.8269,5.1412,0;-1.3012,1.7514,0;.2232,6.6418,0;1.5244,4.388,0;10.6178,8.6406,0;10.1848,9.3906,0;9.3188,7.8906,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.3726,9.6896,0;2.8726,10.5557,0;2.6896,9.8727,0;3.0556,11.2387,0;3.9217,11.7387,0;3.2387,11.9217,0;3.0066,7.3236,0;3.5066,6.4576,0;8.7028,9.3236,0;8.2028,8.4576,0;7.0867,10.3906,0;8.0867,10.3906,0;4.0556,9.5066,0;4.9217,10.0066,0;5.2387,8.4576,0;4.4217,10.8727,0;-1.299,4.7604,0;.433,3.2604,0;3.6896,8.6406,0;6.7207,8.3906,0;8.4528,12.3906,0;

Duplicates CHEMBL103417

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103417.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103417.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103417.sdf

Formula	C₂₇H₃₅N₅O₅
MW	509.6
InChIKey	RTBPYXNWBVVVHB-SWSKHUNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.03
logP	4.244
PSA	139.87
MR	142.977
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.48576
PM7_Total_Energy_ev	-6196.40034
PM7_Electronic_Energy_ev	-58786.72561
PM7_Dipole_Debye	7.9153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	517.27
PM7_COSMO_Volue_cubic_ang	646.11
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.4507040600797936
OPENEYE_Name	2-[allyl-[[(2~{R})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]amino]acetic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(C(=O)NN(CC=C)CC(=O)O)CC(C)C
Canonical_SMILES	C=CCN(NC(=O)[C@H](NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)CC(C)C)CC(=O)O
InChI	1/C27H35N5O5/c1-5-14-32(17-25(34)35)31-26(36)23(15-18(2)3)29-24(33)16-20-10-12-21(13-11-20)28-27(37)30-22-9-7-6-8-19(22)4/h5-13,18,23H,1,14-17H2,2-4H3,(H,29,33)(H,31,36)(H,34,35)(H2,28,30,37)/f/h28-31,34H
InChI_3D	1S/C27H35N5O5/c1-5-14-32(17-25(34)35)31-26(36)23(15-18(2)3)29-24(33)16-20-10-12-21(13-11-20)28-27(37)30-22-9-7-6-8-19(22)4/h5-13,18,23H,1,14-17H2,2-4H3,(H,29,33)(H,31,36)(H,34,35)(H2,28,30,37)/t23-/m1/s1
AuxInfo	1/1/N:13,20,21,19,14,1,2,3,6,4,5,7,8,23,25,22,24,27,10,9,11,12,26,15,17,16,18,28,30,29,31,32,33,35,37,34,36/E:(2,3)(10,11)(12,13)(34,35)/F:13,20,21,19,14,1,2,3,6,4,5,7,8,23,25,22,24,27,10,9,11,12,26,15,17,16,18,28,30,29,31,32,33,37,35,34,36/E:(2,3)(10,11)(12,13)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;d13;;;;;s10;;;s9s15;s14;s17;;s16s25;s20s21s25;s11s18;s12s18;s15s26;s16;s23s24s31;d15;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;1.526,6.8931,0;2.3935,5.3906,0;-.8675,1.5027,0;.6554,6.3905,0;1.5229,4.888,0;2.3906,6.3906,0;.8675,1.5027,0;.6495,5.3854,0;0,2.0104,0;10.1848,8.8906,0;9.3188,8.3906,0;4.1226,7.3906,0;5.8547,9.3906,0;7.5867,11.3906,0;-.866,3.5104,0;2.3856,2.3732,0;3.1226,10.1227,0;3.4887,11.4887,0;3.2566,6.8906,0;8.4528,8.8906,0;7.5867,10.3906,0;4.4887,9.7566,0;4.9887,8.8906,0;3.9887,10.6227,0;-.866,4.5104,0;0,3.0104,0;4.1226,8.3906,0;6.7207,8.8906,0;7.5867,9.3906,0;4.9887,6.8906,0;5.8547,10.3906,0;6.7207,11.8906,0;-1.7321,3.0104,0;8.4528,11.8906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.5267,7.3931,0;2.8269,5.1412,0;-1.3012,1.7514,0;.2232,6.6418,0;1.5244,4.388,0;10.6178,8.6406,0;10.1848,9.3906,0;9.3188,7.8906,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.3726,9.6896,0;2.8726,10.5557,0;2.6896,9.8727,0;3.0556,11.2387,0;3.9217,11.7387,0;3.2387,11.9217,0;3.0066,7.3236,0;3.5066,6.4576,0;8.7028,9.3236,0;8.2028,8.4576,0;7.0867,10.3906,0;8.0867,10.3906,0;4.0556,9.5066,0;4.9217,10.0066,0;5.2387,8.4576,0;4.4217,10.8727,0;-1.299,4.7604,0;.433,3.2604,0;3.6896,8.6406,0;6.7207,8.3906,0;8.4528,12.3906,0;
Duplicates	CHEMBL103417
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103417.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103417.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103417.sdf