CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196460_s0_p0 (2539247)

Formula C₂₃H₃₇N₇O₆

MW 507.59

InChIKey GTTMHCHKMALOFS-QTUQSGIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

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 -4.53

logP 1.0709

PSA 232.75

MR 132.066

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.16236

PM7_Total_Energy_ev -6400.91233

PM7_Electronic_Energy_ev -68248.22163

PM7_Dipole_Debye 4.57682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 428.36

PM7_COSMO_Volue_cubic_ang 630.29

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 9.056

PM7_Global_Hardness_ev 4.528

PM7_Global_Softness_ev 0.22084805653710246

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.132

PM7_Electrophilicity_ev 2.2390690150176678

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

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

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

InChI 1/C23H37N7O6/c1-13(2)18(30-19(32)15(24)9-6-10-27-23(25)26)21(34)29-17(12-31)20(33)28-16(22(35)36)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-18,31H,6,9-12,24H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)(H4,25,26,27)/f/h25,27-30,35H,26H2

InChI_3D 1S/C23H37N7O6/c1-13(2)18(30-19(32)15(24)9-6-10-27-23(25)26)21(34)29-17(12-31)20(33)28-16(22(35)36)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-18,31H,6,9-12,24H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)(H4,25,26,27)/t15-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,15,4,5,16,17,14,18,23,6,19,22,21,20,7,9,8,10,11,26,24,25,30,29,28,27,36,31,33,32,34,35/E:(1,2)(4,5)(7,8)(25,26)(35,36)/F:12,13,1,2,3,15,4,5,16,17,14,18,23,6,19,22,21,20,7,9,8,10,11,26,24,25,30,29,28,27,36,31,33,32,35,34/E:(1,2)(4,5)(7,8)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;s15;;s7s16;s8;s9s18;s10s14;s12s13s20;w11;s11;s19;s7s20;s8s21;s9s22;s11s17;d7;d8;d9;d10;s10;s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s35;s36;/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;0,3.0104,0;-1.134,8.2425,0;-.134,8.2425,0;-2.134,8.2425,0;3.5,4.8764,0;.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;3.366,8.3764,0;-3.134,9.9745,0;-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;4.5,4.8764,0;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;-.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;3.5,4.3764,0;3.5,5.3764,0;.866,7.7425,0;3.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;2.866,8.3764,0;-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;4.75,4.4434,0;

Duplicates CHEMBL5196460_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p0.sdf

Formula	C₂₃H₃₇N₇O₆
MW	507.59
InChIKey	GTTMHCHKMALOFS-QTUQSGIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
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	-4.53
logP	1.0709
PSA	232.75
MR	132.066
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.16236
PM7_Total_Energy_ev	-6400.91233
PM7_Electronic_Energy_ev	-68248.22163
PM7_Dipole_Debye	4.57682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	428.36
PM7_COSMO_Volue_cubic_ang	630.29
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	9.056
PM7_Global_Hardness_ev	4.528
PM7_Global_Softness_ev	0.22084805653710246
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.132
PM7_Electrophilicity_ev	2.2390690150176678
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)N
InChI	1/C23H37N7O6/c1-13(2)18(30-19(32)15(24)9-6-10-27-23(25)26)21(34)29-17(12-31)20(33)28-16(22(35)36)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-18,31H,6,9-12,24H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)(H4,25,26,27)/f/h25,27-30,35H,26H2
InChI_3D	1S/C23H37N7O6/c1-13(2)18(30-19(32)15(24)9-6-10-27-23(25)26)21(34)29-17(12-31)20(33)28-16(22(35)36)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-18,31H,6,9-12,24H2,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)(H4,25,26,27)/t15-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,15,4,5,16,17,14,18,23,6,19,22,21,20,7,9,8,10,11,26,24,25,30,29,28,27,36,31,33,32,34,35/E:(1,2)(4,5)(7,8)(25,26)(35,36)/F:12,13,1,2,3,15,4,5,16,17,14,18,23,6,19,22,21,20,7,9,8,10,11,26,24,25,30,29,28,27,36,31,33,32,35,34/E:(1,2)(4,5)(7,8)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;s15;;s7s16;s8;s9s18;s10s14;s12s13s20;w11;s11;s19;s7s20;s8s21;s9s22;s11s17;d7;d8;d9;d10;s10;s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s35;s36;/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;0,3.0104,0;-1.134,8.2425,0;-.134,8.2425,0;-2.134,8.2425,0;3.5,4.8764,0;.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;3.366,8.3764,0;-3.134,9.9745,0;-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;4.5,4.8764,0;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;-.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;3.5,4.3764,0;3.5,5.3764,0;.866,7.7425,0;3.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;2.866,8.3764,0;-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;4.75,4.4434,0;
Duplicates	CHEMBL5196460_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196460_s0_p0.sdf