CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188437_s0_p0 (2530413)

Formula C₂₄H₃₉N₇O₆

MW 521.62

InChIKey DFPRGDHHJLPKBX-GUTZJJBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 13

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -4

logP 1.4594

PSA 232.75

MR 136.873

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.92711

PM7_Total_Energy_ev -6551.22427

PM7_Electronic_Energy_ev -68816.51338

PM7_Dipole_Debye 4.97906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 480.75

PM7_COSMO_Volue_cubic_ang 653.78

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 9.696

PM7_Global_Hardness_ev 4.848

PM7_Global_Softness_ev 0.20627062706270627

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -1.212

PM7_Electrophilicity_ev 2.140793729372937

OPENEYE_Name (2~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)N

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)[C@H](O)C)C(C)C)N

InChI 1/C24H39N7O6/c1-13(2)18(30-20(33)16(25)10-7-11-28-24(26)27)21(34)31-19(14(3)32)22(35)29-17(23(36)37)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)(H,36,37)(H4,26,27,28)/f/h26,28-31,36H,27H2

InChI_3D 1S/C24H39N7O6/c1-13(2)18(30-20(33)16(25)10-7-11-28-24(26)27)21(34)31-19(14(3)32)22(35)29-17(23(36)37)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)(H,36,37)(H4,26,27,28)/t14-,16+,17-,18+,19+/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,20,21,7,8,9,10,11,27,25,26,31,30,28,29,37,32,33,34,35,36/E:(1,2)(5,6)(8,9)(26,27)(36,37)/F:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,20,21,7,8,9,10,11,27,25,26,31,30,28,29,37,32,33,34,36,35/E:(1,2)(5,6)(8,9)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;;s16;s16;s7s17;s8;s9;s10s15;s12s13s20;s14s21;w11;s11;s19;s7s20;s8s21;s9s22;s11s18;d7;d8;d9;d10;s10;s24;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.866,8.2425,0;3.366,6.3764,0;1.5,4.8764,0;-1,4.0104,0;-3.634,9.1085,0;4.366,8.3764,0;3.366,9.3764,0;4.5,4.8764,0;0,3.0104,0;-1.134,8.2425,0;-.134,8.2425,0;-2.134,8.2425,0;.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;3.366,8.3764,0;3.5,4.8764,0;-3.134,9.9745,0;-4.634,9.1085,0;.866,9.2425,0;2.366,7.3764,0;2.5,5.8764,0;1,4.0104,0;-3.134,8.2425,0;2.366,9.1085,0;4.232,5.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;3.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.366,7.8764,0;4.366,8.8764,0;4.866,8.3764,0;2.866,9.3764,0;3.866,9.3764,0;3.366,9.8764,0;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-1.134,8.7425,0;-1.134,7.7425,0;-.134,7.7425,0;-.134,8.7425,0;-2.134,8.7425,0;-2.134,7.7425,0;.866,7.7425,0;3.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;2.866,8.3764,0;3.5,5.3764,0;-2.634,9.9745,0;-4.884,9.5415,0;-4.884,8.6755,0;1.299,9.4925,0;.433,9.4925,0;2.116,6.9434,0;2.067,6.1264,0;1.25,3.5774,0;-3.384,7.8094,0;-2,3.1444,0;3.933,3.6264,0;

Duplicates CHEMBL5188437_s0_p0;CHEMBL5191882_s0_p0;CHEMBL5194892_s0_p0;CHEMBL5198315_s0_p0;CHEMBL5199581_s0_p0;CHEMBL5200569_s0_p0;CHEMBL5205869_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p0.sdf

Formula	C₂₄H₃₉N₇O₆
MW	521.62
InChIKey	DFPRGDHHJLPKBX-GUTZJJBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	13
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-4
logP	1.4594
PSA	232.75
MR	136.873
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.92711
PM7_Total_Energy_ev	-6551.22427
PM7_Electronic_Energy_ev	-68816.51338
PM7_Dipole_Debye	4.97906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	480.75
PM7_COSMO_Volue_cubic_ang	653.78
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	9.696
PM7_Global_Hardness_ev	4.848
PM7_Global_Softness_ev	0.20627062706270627
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-1.212
PM7_Electrophilicity_ev	2.140793729372937
OPENEYE_Name	(2~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)[C@H](O)C)C(C)C)N
InChI	1/C24H39N7O6/c1-13(2)18(30-20(33)16(25)10-7-11-28-24(26)27)21(34)31-19(14(3)32)22(35)29-17(23(36)37)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)(H,36,37)(H4,26,27,28)/f/h26,28-31,36H,27H2
InChI_3D	1S/C24H39N7O6/c1-13(2)18(30-20(33)16(25)10-7-11-28-24(26)27)21(34)31-19(14(3)32)22(35)29-17(23(36)37)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)(H,36,37)(H4,26,27,28)/t14-,16+,17-,18+,19+/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,20,21,7,8,9,10,11,27,25,26,31,30,28,29,37,32,33,34,35,36/E:(1,2)(5,6)(8,9)(26,27)(36,37)/F:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,20,21,7,8,9,10,11,27,25,26,31,30,28,29,37,32,33,34,36,35/E:(1,2)(5,6)(8,9)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;;s16;s16;s7s17;s8;s9;s10s15;s12s13s20;s14s21;w11;s11;s19;s7s20;s8s21;s9s22;s11s18;d7;d8;d9;d10;s10;s24;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.866,8.2425,0;3.366,6.3764,0;1.5,4.8764,0;-1,4.0104,0;-3.634,9.1085,0;4.366,8.3764,0;3.366,9.3764,0;4.5,4.8764,0;0,3.0104,0;-1.134,8.2425,0;-.134,8.2425,0;-2.134,8.2425,0;.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;3.366,8.3764,0;3.5,4.8764,0;-3.134,9.9745,0;-4.634,9.1085,0;.866,9.2425,0;2.366,7.3764,0;2.5,5.8764,0;1,4.0104,0;-3.134,8.2425,0;2.366,9.1085,0;4.232,5.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;3.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.366,7.8764,0;4.366,8.8764,0;4.866,8.3764,0;2.866,9.3764,0;3.866,9.3764,0;3.366,9.8764,0;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-1.134,8.7425,0;-1.134,7.7425,0;-.134,7.7425,0;-.134,8.7425,0;-2.134,8.7425,0;-2.134,7.7425,0;.866,7.7425,0;3.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;2.866,8.3764,0;3.5,5.3764,0;-2.634,9.9745,0;-4.884,9.5415,0;-4.884,8.6755,0;1.299,9.4925,0;.433,9.4925,0;2.116,6.9434,0;2.067,6.1264,0;1.25,3.5774,0;-3.384,7.8094,0;-2,3.1444,0;3.933,3.6264,0;
Duplicates	CHEMBL5188437_s0_p0;CHEMBL5191882_s0_p0;CHEMBL5194892_s0_p0;CHEMBL5198315_s0_p0;CHEMBL5199581_s0_p0;CHEMBL5200569_s0_p0;CHEMBL5205869_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p0.sdf