CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185587_s0_p7 (2527382)

Formula C₂₉H₄₂N₇O₅

MW 568.69

InChIKey IWYVYKBIIFVWKT-OFUUJIRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.73

logP 2.1184

PSA 216.31

MR 157.612

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.94863

PM7_Total_Energy_ev -6903.23981

PM7_Electronic_Energy_ev -79747.90657

PM7_Dipole_Debye 31.73611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.729

PM7_LUMO_Energy_ev -4.096

PM7_COSMO_Area_square_ang 487.73

PM7_COSMO_Volue_cubic_ang 718.86

PM7_Electron_Affinity_ev 4.096

PM7_Ionization_Energy_ev 10.729

PM7_Energy_Gap_ev 6.633

PM7_Global_Hardness_ev 3.3165

PM7_Global_Softness_ev 0.3015226895823911

PM7_Chemical_Potential_ev -7.4125

PM7_Electronigativity_ev 7.4125

PM7_Back_Donation_Energy_ev -0.829125

PM7_Electrophilicity_ev 8.283605646012363

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)[NH3+]

InChI 1/C29H41N7O5/c1-18(2)24(36-25(37)21(30)14-9-15-33-29(31)32)27(39)34-22(16-19-10-5-3-6-11-19)26(38)35-23(28(40)41)17-20-12-7-4-8-13-20/h3-8,10-13,18,21-24H,9,14-17,30H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)(H4,31,32,33)/p+1/fC29H42N7O5/h30,33-36H,31-32H2/q+1

InChI_3D 1S/C29H42N7O5/c1-18(2)24(36-25(37)21(30)14-9-15-33-29(31)32)27(39)34-22(16-19-10-5-3-6-11-19)26(38)35-23(28(40)41)17-20-12-7-4-8-13-20/h3-8,10-13,18,21-24,33H,9,14-17,30-32H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)/p+1/t21-,22-,23-,24-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,22,7,8,9,10,23,24,20,21,29,11,12,25,27,28,26,13,15,14,16,17,32,30,31,36,34,35,33,37,39,38,40,41/E:(1,2)(5,6)(7,8)(10,11)(12,13)(31,32)(40,41)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s11;s12;;s22;s22;s13s23;s14;s15s20;s16s21;s18s19s26;d17;s17;s25;s13s26;s14s27;s15s28;s17s24;d13;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s34;s35;s36;s30;s32;/rC:;5.2052,3.0052,0;-.8675,.4975,0;.8675,.4975,0;4.3406,2.5027,0;5.2081,4.0052,0;-.8675,1.5027,0;.8675,1.5027,0;3.47,3.0053,0;4.3375,4.5078,0;0,2.0104,0;3.4641,4.0104,0;-3.366,6.3764,0;-1.5,4.8764,0;0,5.0104,0;2.2321,5.8764,0;-7.866,8.2424,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;2.5981,4.5104,0;-5.366,7.3764,0;-4.366,7.3764,0;-6.366,7.3764,0;-3.366,7.3764,0;-2.5,4.8764,0;0,4.0104,0;1.7321,5.0104,0;-3.5,4.8764,0;-7.366,9.1085,0;-8.866,8.2424,0;-2.366,7.3764,0;-2.5,5.8764,0;-1,4.0104,0;.866,5.5104,0;-7.366,7.3764,0;-4.2321,5.8764,0;-1,5.7425,0;-.866,5.5104,0;3.2321,5.8764,0;1.7321,6.7425,0;0,-.5,0;5.6382,2.7552,0;-1.3001,.2469,0;1.3001,.2469,0;4.3413,2.0027,0;5.6414,4.2546,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0378,2.754,0;4.339,5.0078,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;2.3481,4.0774,0;2.8481,4.9434,0;-5.366,7.8764,0;-5.366,6.8764,0;-4.366,7.8764,0;-4.366,6.8764,0;-6.366,7.8764,0;-6.366,6.8764,0;-3.366,7.8764,0;-2.5,4.3764,0;.5,4.0104,0;1.4821,4.5774,0;-3.5,5.3764,0;-6.866,9.1085,0;-9.116,8.6755,0;-9.116,7.8094,0;-2.366,7.8764,0;-2.366,6.8764,0;-2.067,6.1264,0;-1.25,3.5774,0;.866,6.0104,0;-7.616,6.9434,0;-7.616,9.5415,0;-1.866,7.3764,0;

Duplicates CHEMBL5185587_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p7.sdf

Formula	C₂₉H₄₂N₇O₅
MW	568.69
InChIKey	IWYVYKBIIFVWKT-OFUUJIRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.73
logP	2.1184
PSA	216.31
MR	157.612
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.94863
PM7_Total_Energy_ev	-6903.23981
PM7_Electronic_Energy_ev	-79747.90657
PM7_Dipole_Debye	31.73611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.729
PM7_LUMO_Energy_ev	-4.096
PM7_COSMO_Area_square_ang	487.73
PM7_COSMO_Volue_cubic_ang	718.86
PM7_Electron_Affinity_ev	4.096
PM7_Ionization_Energy_ev	10.729
PM7_Energy_Gap_ev	6.633
PM7_Global_Hardness_ev	3.3165
PM7_Global_Softness_ev	0.3015226895823911
PM7_Chemical_Potential_ev	-7.4125
PM7_Electronigativity_ev	7.4125
PM7_Back_Donation_Energy_ev	-0.829125
PM7_Electrophilicity_ev	8.283605646012363
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)[NH3+]
InChI	1/C29H41N7O5/c1-18(2)24(36-25(37)21(30)14-9-15-33-29(31)32)27(39)34-22(16-19-10-5-3-6-11-19)26(38)35-23(28(40)41)17-20-12-7-4-8-13-20/h3-8,10-13,18,21-24H,9,14-17,30H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)(H4,31,32,33)/p+1/fC29H42N7O5/h30,33-36H,31-32H2/q+1
InChI_3D	1S/C29H42N7O5/c1-18(2)24(36-25(37)21(30)14-9-15-33-29(31)32)27(39)34-22(16-19-10-5-3-6-11-19)26(38)35-23(28(40)41)17-20-12-7-4-8-13-20/h3-8,10-13,18,21-24,33H,9,14-17,30-32H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)(H,40,41)/p+1/t21-,22-,23-,24-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,22,7,8,9,10,23,24,20,21,29,11,12,25,27,28,26,13,15,14,16,17,32,30,31,36,34,35,33,37,39,38,40,41/E:(1,2)(5,6)(7,8)(10,11)(12,13)(31,32)(40,41)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s11;s12;;s22;s22;s13s23;s14;s15s20;s16s21;s18s19s26;d17;s17;s25;s13s26;s14s27;s15s28;s17s24;d13;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s34;s35;s36;s30;s32;/rC:;5.2052,3.0052,0;-.8675,.4975,0;.8675,.4975,0;4.3406,2.5027,0;5.2081,4.0052,0;-.8675,1.5027,0;.8675,1.5027,0;3.47,3.0053,0;4.3375,4.5078,0;0,2.0104,0;3.4641,4.0104,0;-3.366,6.3764,0;-1.5,4.8764,0;0,5.0104,0;2.2321,5.8764,0;-7.866,8.2424,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;2.5981,4.5104,0;-5.366,7.3764,0;-4.366,7.3764,0;-6.366,7.3764,0;-3.366,7.3764,0;-2.5,4.8764,0;0,4.0104,0;1.7321,5.0104,0;-3.5,4.8764,0;-7.366,9.1085,0;-8.866,8.2424,0;-2.366,7.3764,0;-2.5,5.8764,0;-1,4.0104,0;.866,5.5104,0;-7.366,7.3764,0;-4.2321,5.8764,0;-1,5.7425,0;-.866,5.5104,0;3.2321,5.8764,0;1.7321,6.7425,0;0,-.5,0;5.6382,2.7552,0;-1.3001,.2469,0;1.3001,.2469,0;4.3413,2.0027,0;5.6414,4.2546,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0378,2.754,0;4.339,5.0078,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;2.3481,4.0774,0;2.8481,4.9434,0;-5.366,7.8764,0;-5.366,6.8764,0;-4.366,7.8764,0;-4.366,6.8764,0;-6.366,7.8764,0;-6.366,6.8764,0;-3.366,7.8764,0;-2.5,4.3764,0;.5,4.0104,0;1.4821,4.5774,0;-3.5,5.3764,0;-6.866,9.1085,0;-9.116,8.6755,0;-9.116,7.8094,0;-2.366,7.8764,0;-2.366,6.8764,0;-2.067,6.1264,0;-1.25,3.5774,0;.866,6.0104,0;-7.616,6.9434,0;-7.616,9.5415,0;-1.866,7.3764,0;
Duplicates	CHEMBL5185587_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185587_s0_p7.sdf