CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101352 (1431)

Formula C₃₁H₃₈N₄O₅

MW 546.67

InChIKey JSFQGKAVZDCLKU-UGHIJYHKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.25

logP 3.8611

PSA 122.81

MR 157.43

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.37061

PM7_Total_Energy_ev -6543.07508

PM7_Electronic_Energy_ev -67756.3048

PM7_Dipole_Debye 5.68201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 543.54

PM7_COSMO_Volue_cubic_ang 703.44

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.3775

PM7_Electronigativity_ev 4.3775

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.307901511501867

OPENEYE_Name (2~{S})-1-[2-[[(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoyl]-(2-phenylethyl)amino]acetyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)CCN(C(=O)C(CCCC)NC(=O)Cc2c[nH]c3c2cccc3)CC(=O)N4CCCC4C(=O)O

Canonical_SMILES CCCC[C@@H](C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)CCc1ccccc1)NC(=O)Cc1c[nH]c2c1cccc2

InChI 1/C31H38N4O5/c1-2-3-13-26(33-28(36)19-23-20-32-25-14-8-7-12-24(23)25)30(38)34(18-16-22-10-5-4-6-11-22)21-29(37)35-17-9-15-27(35)31(39)40/h4-8,10-12,14,20,26-27,32H,2-3,9,13,15-19,21H2,1H3,(H,33,36)(H,39,40)/f/h33,39H

InChI_3D 1S/C31H38N4O5/c1-2-3-13-26(33-28(36)19-23-20-32-25-14-8-7-12-24(23)25)30(38)34(18-16-22-10-5-4-6-11-22)21-29(37)35-17-9-15-27(35)31(39)40/h4-8,10-12,14,20,26-27,32H,2-3,9,13,15-19,21H2,1H3,(H,33,36)(H,39,40)/t26-,27-/m0/s1

AuxInfo 1/1/N:23,27,28,1,3,4,2,5,19,7,8,6,29,9,20,25,21,30,24,10,26,12,13,11,14,31,22,17,16,18,15,32,34,35,33,38,37,39,36,40/E:(5,6)(10,11)(39,40)/F:23,27,28,1,3,4,2,5,19,7,8,6,29,9,20,25,21,30,24,10,26,12,13,11,14,31,22,17,16,18,15,32,34,35,33,38,37,39,40,36/E:(5,6)(10,11)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s19;s19;s15s20;;s13s17;s12;s16;s23;s27;s28;s25;s18s29;s10s14;s16s21s22;s17s31;s18s26s30;d15;d16;d17;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s40;/rC:5.7867,-9.8331,0;;4.808,-9.628,0;6.4581,-9.0919,0;0,1.0058,0;.868,-.4978,0;4.4974,-8.672,0;6.1475,-8.1359,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.1656,-7.9211,0;2.6938,-.3125,0;1.736,1.0058,0;8.3363,-1.7065,0;5.577,-3.5816,0;3.3117,-2.2146,0;3.2605,-4.8599,0;7.9586,-4.6024,0;8.1684,-3.6231,0;6.9637,-4.7027,0;7.303,-3.1189,0;-.2106,-3.8847,0;3.0028,-1.2636,0;4.8566,-6.97,0;4.9078,-4.3247,0;.0983,-4.8357,0;1.0494,-4.5268,0;2.0005,-4.2178,0;4.5476,-6.0189,0;2.9515,-3.9088,0;2.6938,1.3169,0;6.5551,-3.7896,0;2.6426,-2.9578,0;4.2387,-5.0679,0;7.9326,-.7916,0;5.268,-2.6306,0;4.2899,-2.4226,0;2.5913,-5.603,0;9.3305,-1.8143,0;5.9412,-10.3086,0;-.4327,-.2506,0;4.4739,-10,0;6.947,-9.1966,0;-.4337,1.2545,0;.8677,-.9978,0;4.008,-8.5694,0;6.4832,-7.7653,0;.868,2.0138,0;3.7858,.5023,0;8.4557,-4.6559,0;7.9569,-5.1024,0;8.3732,-3.167,0;8.6435,-3.7787,0;7.0666,-5.192,0;6.4882,-4.8572,0;6.9323,-2.7833,0;.2649,-3.7302,0;-.6862,-4.0392,0;-.3651,-3.4091,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.3811,-7.1245,0;5.3321,-6.8155,0;5.2794,-4.6593,0;4.5363,-3.9902,0;.2528,-5.3113,0;-.3772,-4.9902,0;1.2039,-5.0023,0;.8949,-4.0512,0;1.846,-3.7423,0;2.155,-4.6933,0;4.0721,-6.1734,0;5.0232,-5.8644,0;3.4271,-3.7543,0;2.8483,1.7924,0;2.1535,-2.8538,0;9.6257,-1.4108,0;

Duplicates CHEMBL101352

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101352.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101352.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101352.sdf

Formula	C₃₁H₃₈N₄O₅
MW	546.67
InChIKey	JSFQGKAVZDCLKU-UGHIJYHKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.25
logP	3.8611
PSA	122.81
MR	157.43
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.37061
PM7_Total_Energy_ev	-6543.07508
PM7_Electronic_Energy_ev	-67756.3048
PM7_Dipole_Debye	5.68201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	543.54
PM7_COSMO_Volue_cubic_ang	703.44
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.3775
PM7_Electronigativity_ev	4.3775
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.307901511501867
OPENEYE_Name	(2~{S})-1-[2-[[(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoyl]-(2-phenylethyl)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)CCN(C(=O)C(CCCC)NC(=O)Cc2c[nH]c3c2cccc3)CC(=O)N4CCCC4C(=O)O
Canonical_SMILES	CCCC[C@@H](C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)CCc1ccccc1)NC(=O)Cc1c[nH]c2c1cccc2
InChI	1/C31H38N4O5/c1-2-3-13-26(33-28(36)19-23-20-32-25-14-8-7-12-24(23)25)30(38)34(18-16-22-10-5-4-6-11-22)21-29(37)35-17-9-15-27(35)31(39)40/h4-8,10-12,14,20,26-27,32H,2-3,9,13,15-19,21H2,1H3,(H,33,36)(H,39,40)/f/h33,39H
InChI_3D	1S/C31H38N4O5/c1-2-3-13-26(33-28(36)19-23-20-32-25-14-8-7-12-24(23)25)30(38)34(18-16-22-10-5-4-6-11-22)21-29(37)35-17-9-15-27(35)31(39)40/h4-8,10-12,14,20,26-27,32H,2-3,9,13,15-19,21H2,1H3,(H,33,36)(H,39,40)/t26-,27-/m0/s1
AuxInfo	1/1/N:23,27,28,1,3,4,2,5,19,7,8,6,29,9,20,25,21,30,24,10,26,12,13,11,14,31,22,17,16,18,15,32,34,35,33,38,37,39,36,40/E:(5,6)(10,11)(39,40)/F:23,27,28,1,3,4,2,5,19,7,8,6,29,9,20,25,21,30,24,10,26,12,13,11,14,31,22,17,16,18,15,32,34,35,33,38,37,39,40,36/E:(5,6)(10,11)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s19;s19;s15s20;;s13s17;s12;s16;s23;s27;s28;s25;s18s29;s10s14;s16s21s22;s17s31;s18s26s30;d15;d16;d17;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s40;/rC:5.7867,-9.8331,0;;4.808,-9.628,0;6.4581,-9.0919,0;0,1.0058,0;.868,-.4978,0;4.4974,-8.672,0;6.1475,-8.1359,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.1656,-7.9211,0;2.6938,-.3125,0;1.736,1.0058,0;8.3363,-1.7065,0;5.577,-3.5816,0;3.3117,-2.2146,0;3.2605,-4.8599,0;7.9586,-4.6024,0;8.1684,-3.6231,0;6.9637,-4.7027,0;7.303,-3.1189,0;-.2106,-3.8847,0;3.0028,-1.2636,0;4.8566,-6.97,0;4.9078,-4.3247,0;.0983,-4.8357,0;1.0494,-4.5268,0;2.0005,-4.2178,0;4.5476,-6.0189,0;2.9515,-3.9088,0;2.6938,1.3169,0;6.5551,-3.7896,0;2.6426,-2.9578,0;4.2387,-5.0679,0;7.9326,-.7916,0;5.268,-2.6306,0;4.2899,-2.4226,0;2.5913,-5.603,0;9.3305,-1.8143,0;5.9412,-10.3086,0;-.4327,-.2506,0;4.4739,-10,0;6.947,-9.1966,0;-.4337,1.2545,0;.8677,-.9978,0;4.008,-8.5694,0;6.4832,-7.7653,0;.868,2.0138,0;3.7858,.5023,0;8.4557,-4.6559,0;7.9569,-5.1024,0;8.3732,-3.167,0;8.6435,-3.7787,0;7.0666,-5.192,0;6.4882,-4.8572,0;6.9323,-2.7833,0;.2649,-3.7302,0;-.6862,-4.0392,0;-.3651,-3.4091,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.3811,-7.1245,0;5.3321,-6.8155,0;5.2794,-4.6593,0;4.5363,-3.9902,0;.2528,-5.3113,0;-.3772,-4.9902,0;1.2039,-5.0023,0;.8949,-4.0512,0;1.846,-3.7423,0;2.155,-4.6933,0;4.0721,-6.1734,0;5.0232,-5.8644,0;3.4271,-3.7543,0;2.8483,1.7924,0;2.1535,-2.8538,0;9.6257,-1.4108,0;
Duplicates	CHEMBL101352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101352.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101352.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101352.sdf