CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103992_s0 (4108)

Formula C₂₉H₃₈N₄O₅

MW 522.64

InChIKey DPSVRFVGNOQNNE-QOODJWAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 15

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 3.15

logP 4.9005

PSA 127.84

MR 152.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.59616

PM7_Total_Energy_ev -6298.681

PM7_Electronic_Energy_ev -61589.36126

PM7_Dipole_Debye 6.38518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 540.95

PM7_COSMO_Volue_cubic_ang 659.28

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 2.2477620770128355

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

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

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

InChI 1/C29H38N4O5/c1-19(2)15-25(28(37)33-14-6-8-22(18-33)17-27(35)36)31-26(34)16-21-10-12-23(13-11-21)30-29(38)32-24-9-5-4-7-20(24)3/h4-5,7,9-13,19,22,25H,6,8,14-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/f/h30-32,35H

InChI_3D 1S/C29H38N4O5/c1-19(2)15-25(28(37)33-14-6-8-22(18-33)17-27(35)36)31-26(34)16-21-10-12-23(13-11-21)30-29(38)32-24-9-5-4-7-20(24)3/h4-5,7,9-13,19,22,25H,6,8,14-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t22-,25+/m1/s1

AuxInfo 1/1/N:23,24,22,1,2,17,3,18,6,4,5,7,8,19,27,25,26,20,29,10,9,21,11,12,28,14,15,13,16,31,33,32,30,35,36,38,34,37/E:(1,2)(10,11)(12,13)(35,36)/F:23,24,22,1,2,17,3,18,6,4,5,7,8,19,27,25,26,20,29,10,9,21,11,12,28,14,15,13,16,31,33,32,30,35,38,36,34,37/E:(1,2)(10,11)(12,13)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;;;;s17;s17;;s18s20;s10;;;s9s14;s15s21;;s13s27;s23s24s27;s13s19s20;s11s16;s12s16;s14s28;d13;d14;d15;d16;s15;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;s27;s28;s29;s31;s32;s33;s38;/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;0,3.0104,0;-.634,4.3764,0;3.5762,.9724,0;-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;2.5912,.7997,0;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;-.866,3.5104,0;-1.134,3.5104,0;4.2182,.2057,0;-1.6392,9.5816,0;3.9191,1.9118,0;-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;2.6776,.3072,0;2.5049,1.2922,0;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;4.4116,1.9981,0;

Duplicates CHEMBL103992_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103992_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103992_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103992_s0.sdf

Formula	C₂₉H₃₈N₄O₅
MW	522.64
InChIKey	DPSVRFVGNOQNNE-QOODJWAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	15
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	3.15
logP	4.9005
PSA	127.84
MR	152.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.59616
PM7_Total_Energy_ev	-6298.681
PM7_Electronic_Energy_ev	-61589.36126
PM7_Dipole_Debye	6.38518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	540.95
PM7_COSMO_Volue_cubic_ang	659.28
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	2.2477620770128355
OPENEYE_Name	2-[(3~{R})-1-[(2~{S})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]-3-piperidyl]acetic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(C(=O)N3CCCC(C3)CC(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N1CCC[C@@H](C1)CC(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C
InChI	1/C29H38N4O5/c1-19(2)15-25(28(37)33-14-6-8-22(18-33)17-27(35)36)31-26(34)16-21-10-12-23(13-11-21)30-29(38)32-24-9-5-4-7-20(24)3/h4-5,7,9-13,19,22,25H,6,8,14-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/f/h30-32,35H
InChI_3D	1S/C29H38N4O5/c1-19(2)15-25(28(37)33-14-6-8-22(18-33)17-27(35)36)31-26(34)16-21-10-12-23(13-11-21)30-29(38)32-24-9-5-4-7-20(24)3/h4-5,7,9-13,19,22,25H,6,8,14-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t22-,25+/m1/s1
AuxInfo	1/1/N:23,24,22,1,2,17,3,18,6,4,5,7,8,19,27,25,26,20,29,10,9,21,11,12,28,14,15,13,16,31,33,32,30,35,36,38,34,37/E:(1,2)(10,11)(12,13)(35,36)/F:23,24,22,1,2,17,3,18,6,4,5,7,8,19,27,25,26,20,29,10,9,21,11,12,28,14,15,13,16,31,33,32,30,35,38,36,34,37/E:(1,2)(10,11)(12,13)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;;;;;s17;s17;;s18s20;s10;;;s9s14;s15s21;;s13s27;s23s24s27;s13s19s20;s11s16;s12s16;s14s28;d13;d14;d15;d16;s15;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;s27;s28;s29;s31;s32;s33;s38;/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;0,3.0104,0;-.634,4.3764,0;3.5762,.9724,0;-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;2.5912,.7997,0;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;-.866,3.5104,0;-1.134,3.5104,0;4.2182,.2057,0;-1.6392,9.5816,0;3.9191,1.9118,0;-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;2.6776,.3072,0;2.5049,1.2922,0;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;4.4116,1.9981,0;
Duplicates	CHEMBL103992_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103992_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103992_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103992_s0.sdf