CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102598_p0 (2745)

Formula C₂₅H₃₈N₈O₇

MW 562.62

InChIKey FRCCWNFVNCIPCH-NFKUQMDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 15

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.67

logP 0.8391

PSA 247.2

MR 143.814

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.51923

PM7_Total_Energy_ev -7143.08633

PM7_Electronic_Energy_ev -73631.88737

PM7_Dipole_Debye 5.3888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 530.05

PM7_COSMO_Volue_cubic_ang 684.77

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -4.4385

PM7_Electronigativity_ev 4.4385

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 2.194039675910458

OPENEYE_Name (3~{S})-3-acetamido-4-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-[[2-(ethylamino)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NCC(=O)NCC)CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C

Canonical_SMILES CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)Cc1ccccc1)CCCN=C(N)N

InChI 1/C25H38N8O7/c1-3-28-20(35)14-30-22(38)17(10-7-11-29-25(26)27)32-23(39)18(12-16-8-5-4-6-9-16)33-24(40)19(13-21(36)37)31-15(2)34/h4-6,8-9,17-19H,3,7,10-14H2,1-2H3,(H,28,35)(H,30,38)(H,31,34)(H,32,39)(H,33,40)(H,36,37)(H4,26,27,29)/f/h28,30-33,36H,26-27H2

InChI_3D 1S/C25H38N8O7/c1-3-28-20(35)14-30-22(38)17(10-7-11-29-25(26)27)32-23(39)18(12-16-8-5-4-6-9-16)33-24(40)19(13-21(36)37)31-15(2)34/h4-6,8-9,17-19H,3,7,10-14H2,1-2H3,(H,28,35)(H,30,38)(H,31,34)(H,32,39)(H,33,40)(H,36,37)(H4,26,27,29)/t17-,18-,19-/m0/s1

AuxInfo 1/1/N:15,14,22,1,2,3,19,4,5,20,21,16,18,17,7,6,23,24,25,8,12,9,10,11,13,27,28,30,26,29,31,32,33,34,35,39,40,36,37,38/E:(5,6)(8,9)(26,27)(36,37)/F:15,14,22,1,2,3,19,4,5,20,21,16,18,17,7,6,23,24,25,8,12,9,10,11,13,27,28,30,26,29,31,32,33,34,35,40,39,36,37,38/E:(5,6)(8,9)(26,27)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s7;;s6;s8;s12;;s19;s19;s15;s9s20;s10s16;s11s18;d13s21;s13;s13;s9s17;s8s22;s7s25;s10s23;s11s24;d7;d8;d9;d10;d11;d12;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s28;s29;s30;s31;s32;s33;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,6.3764,0;-.366,9.1085,0;.134,6.5104,0;0,5.0104,0;1.5,4.8764,0;4.5,4.8764,0;-5.366,5.6444,0;3.366,7.3764,0;-.866,11.7066,0;0,3.0104,0;.134,8.2425,0;3.5,4.8764,0;-2.866,6.5104,0;-1.866,6.5104,0;-3.866,6.5104,0;-.366,10.8405,0;-.866,6.5104,0;0,4.0104,0;2.5,4.8764,0;-4.866,6.5104,0;-6.366,5.6444,0;-4.866,4.7783,0;.634,7.3764,0;.134,9.9745,0;2.5,5.8764,0;-.866,5.5104,0;1,4.0104,0;4.232,5.8764,0;-1.366,9.1085,0;.634,5.6444,0;.866,5.5104,0;1,5.7425,0;5,4.0104,0;5,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,7.3764,0;2.866,7.3764,0;3.366,7.8764,0;-.433,11.9566,0;-1.299,11.4566,0;-1.116,12.1396,0;-.5,3.0104,0;.5,3.0104,0;-.299,7.9925,0;.567,8.4925,0;3.5,4.3764,0;3.5,5.3764,0;-2.866,7.0104,0;-2.866,6.0104,0;-1.866,7.0104,0;-1.866,6.0104,0;-3.866,7.0104,0;-3.866,6.0104,0;-.799,10.5905,0;.067,11.0905,0;-.866,7.0104,0;-.5,4.0104,0;2.5,4.3764,0;-6.616,6.0774,0;-6.616,5.2114,0;-5.116,4.3453,0;-4.366,4.7783,0;1.134,7.3764,0;.634,9.9745,0;2.067,6.1264,0;-1.299,5.2604,0;1.25,3.5774,0;5.5,5.7425,0;

Duplicates CHEMBL102598_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102598_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102598_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102598_p0.sdf

Formula	C₂₅H₃₈N₈O₇
MW	562.62
InChIKey	FRCCWNFVNCIPCH-NFKUQMDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	15
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.67
logP	0.8391
PSA	247.2
MR	143.814
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.51923
PM7_Total_Energy_ev	-7143.08633
PM7_Electronic_Energy_ev	-73631.88737
PM7_Dipole_Debye	5.3888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	530.05
PM7_COSMO_Volue_cubic_ang	684.77
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-4.4385
PM7_Electronigativity_ev	4.4385
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	2.194039675910458
OPENEYE_Name	(3~{S})-3-acetamido-4-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-[[2-(ethylamino)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NCC(=O)NCC)CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C
Canonical_SMILES	CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)Cc1ccccc1)CCCN=C(N)N
InChI	1/C25H38N8O7/c1-3-28-20(35)14-30-22(38)17(10-7-11-29-25(26)27)32-23(39)18(12-16-8-5-4-6-9-16)33-24(40)19(13-21(36)37)31-15(2)34/h4-6,8-9,17-19H,3,7,10-14H2,1-2H3,(H,28,35)(H,30,38)(H,31,34)(H,32,39)(H,33,40)(H,36,37)(H4,26,27,29)/f/h28,30-33,36H,26-27H2
InChI_3D	1S/C25H38N8O7/c1-3-28-20(35)14-30-22(38)17(10-7-11-29-25(26)27)32-23(39)18(12-16-8-5-4-6-9-16)33-24(40)19(13-21(36)37)31-15(2)34/h4-6,8-9,17-19H,3,7,10-14H2,1-2H3,(H,28,35)(H,30,38)(H,31,34)(H,32,39)(H,33,40)(H,36,37)(H4,26,27,29)/t17-,18-,19-/m0/s1
AuxInfo	1/1/N:15,14,22,1,2,3,19,4,5,20,21,16,18,17,7,6,23,24,25,8,12,9,10,11,13,27,28,30,26,29,31,32,33,34,35,39,40,36,37,38/E:(5,6)(8,9)(26,27)(36,37)/F:15,14,22,1,2,3,19,4,5,20,21,16,18,17,7,6,23,24,25,8,12,9,10,11,13,27,28,30,26,29,31,32,33,34,35,40,39,36,37,38/E:(5,6)(8,9)(26,27)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s7;;s6;s8;s12;;s19;s19;s15;s9s20;s10s16;s11s18;d13s21;s13;s13;s9s17;s8s22;s7s25;s10s23;s11s24;d7;d8;d9;d10;d11;d12;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s28;s29;s30;s31;s32;s33;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.366,6.3764,0;-.366,9.1085,0;.134,6.5104,0;0,5.0104,0;1.5,4.8764,0;4.5,4.8764,0;-5.366,5.6444,0;3.366,7.3764,0;-.866,11.7066,0;0,3.0104,0;.134,8.2425,0;3.5,4.8764,0;-2.866,6.5104,0;-1.866,6.5104,0;-3.866,6.5104,0;-.366,10.8405,0;-.866,6.5104,0;0,4.0104,0;2.5,4.8764,0;-4.866,6.5104,0;-6.366,5.6444,0;-4.866,4.7783,0;.634,7.3764,0;.134,9.9745,0;2.5,5.8764,0;-.866,5.5104,0;1,4.0104,0;4.232,5.8764,0;-1.366,9.1085,0;.634,5.6444,0;.866,5.5104,0;1,5.7425,0;5,4.0104,0;5,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,7.3764,0;2.866,7.3764,0;3.366,7.8764,0;-.433,11.9566,0;-1.299,11.4566,0;-1.116,12.1396,0;-.5,3.0104,0;.5,3.0104,0;-.299,7.9925,0;.567,8.4925,0;3.5,4.3764,0;3.5,5.3764,0;-2.866,7.0104,0;-2.866,6.0104,0;-1.866,7.0104,0;-1.866,6.0104,0;-3.866,7.0104,0;-3.866,6.0104,0;-.799,10.5905,0;.067,11.0905,0;-.866,7.0104,0;-.5,4.0104,0;2.5,4.3764,0;-6.616,6.0774,0;-6.616,5.2114,0;-5.116,4.3453,0;-4.366,4.7783,0;1.134,7.3764,0;.634,9.9745,0;2.067,6.1264,0;-1.299,5.2604,0;1.25,3.5774,0;5.5,5.7425,0;
Duplicates	CHEMBL102598_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102598_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102598_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102598_p0.sdf