CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100480_p7 (501)

Formula C₃₀H₄₁N₅O₇

MW 583.68

InChIKey JVCXXLBLDDZMDG-HYSXLOQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.89

logP 1.301

PSA 201.57

MR 157.699

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.22924

PM7_Total_Energy_ev -7238.26109

PM7_Electronic_Energy_ev -80858.97349

PM7_Dipole_Debye 5.58982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 532.53

PM7_COSMO_Volue_cubic_ang 720.49

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.258050847457627

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2c(cc(cc2C)O)C)[NH3+]

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1c(C)cc(cc1C)O)[NH3+])C

InChI 1/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h31-35H

InChI_3D 1S/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/p+1/t23-,24-,25-/m0/s1

AuxInfo 1/1/N:20,21,18,19,1,2,3,4,5,26,6,7,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(11,12)(18,19)(41,42)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;;;s8;s11;s13;s14;;s15s23;s16s22;s17s26;s20s21s26;s27;s13s25;s15s24;s14s28;s16s29;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.0027,4.7619,0;11.0027,3.0269,0;0,2.0104,0;9.9975,4.7619,0;9.9975,3.0269,0;9.5,3.8944,0;11.5104,3.8944,0;4,4.7604,0;1.5,3.8944,0;6.5,3.8944,0;0,5.7604,0;-.866,8.2604,0;9.4962,5.6272,0;9.4962,2.1616,0;-2.866,6.2604,0;-3.866,7.2604,0;0,3.7604,0;8.5,3.8944,0;5,4.7604,0;2.5,3.8944,0;-1.866,7.2604,0;7.5,3.8944,0;0,4.7604,0;-.866,7.2604,0;-2.866,7.2604,0;7.5,2.8944,0;3.5,3.8944,0;6,4.7604,0;1,4.7604,0;-.866,6.2604,0;3.5,5.6264,0;1,3.0283,0;6,3.0284,0;.866,6.2604,0;0,8.7604,0;12.5104,3.8944,0;-1.7321,8.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.2514,5.1956,0;11.2514,2.5931,0;9.0636,5.3765,0;9.9289,5.8778,0;9.2456,6.0598,0;9.9289,1.9109,0;9.0636,2.4122,0;9.2456,1.7289,0;-2.366,6.2604,0;-3.366,6.2604,0;-2.866,5.7604,0;-3.866,6.7604,0;-3.866,7.7604,0;-4.366,7.2604,0;-.5,3.7604,0;.5,3.7604,0;8.5,3.3944,0;8.5,4.3944,0;5,4.2604,0;5,5.2604,0;2.5,3.3944,0;2.5,4.3944,0;-1.866,6.7604,0;-1.866,7.7604,0;7.5,4.3944,0;-.5,4.7604,0;-.366,7.2604,0;-2.866,7.7604,0;7,2.8944,0;8,2.8944,0;3.75,3.4614,0;6.25,5.1934,0;1.25,5.1934,0;-1.299,6.0104,0;12.7604,4.3274,0;7.5,2.3944,0;

Duplicates CHEMBL100480_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p7.sdf

Formula	C₃₀H₄₁N₅O₇
MW	583.68
InChIKey	JVCXXLBLDDZMDG-HYSXLOQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.89
logP	1.301
PSA	201.57
MR	157.699
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.22924
PM7_Total_Energy_ev	-7238.26109
PM7_Electronic_Energy_ev	-80858.97349
PM7_Dipole_Debye	5.58982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	532.53
PM7_COSMO_Volue_cubic_ang	720.49
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.258050847457627
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2c(cc(cc2C)O)C)[NH3+]
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1c(C)cc(cc1C)O)[NH3+])C
InChI	1/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h31-35H
InChI_3D	1S/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/p+1/t23-,24-,25-/m0/s1
AuxInfo	1/1/N:20,21,18,19,1,2,3,4,5,26,6,7,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(11,12)(18,19)(41,42)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;;;s8;s11;s13;s14;;s15s23;s16s22;s17s26;s20s21s26;s27;s13s25;s15s24;s14s28;s16s29;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.0027,4.7619,0;11.0027,3.0269,0;0,2.0104,0;9.9975,4.7619,0;9.9975,3.0269,0;9.5,3.8944,0;11.5104,3.8944,0;4,4.7604,0;1.5,3.8944,0;6.5,3.8944,0;0,5.7604,0;-.866,8.2604,0;9.4962,5.6272,0;9.4962,2.1616,0;-2.866,6.2604,0;-3.866,7.2604,0;0,3.7604,0;8.5,3.8944,0;5,4.7604,0;2.5,3.8944,0;-1.866,7.2604,0;7.5,3.8944,0;0,4.7604,0;-.866,7.2604,0;-2.866,7.2604,0;7.5,2.8944,0;3.5,3.8944,0;6,4.7604,0;1,4.7604,0;-.866,6.2604,0;3.5,5.6264,0;1,3.0283,0;6,3.0284,0;.866,6.2604,0;0,8.7604,0;12.5104,3.8944,0;-1.7321,8.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.2514,5.1956,0;11.2514,2.5931,0;9.0636,5.3765,0;9.9289,5.8778,0;9.2456,6.0598,0;9.9289,1.9109,0;9.0636,2.4122,0;9.2456,1.7289,0;-2.366,6.2604,0;-3.366,6.2604,0;-2.866,5.7604,0;-3.866,6.7604,0;-3.866,7.7604,0;-4.366,7.2604,0;-.5,3.7604,0;.5,3.7604,0;8.5,3.3944,0;8.5,4.3944,0;5,4.2604,0;5,5.2604,0;2.5,3.3944,0;2.5,4.3944,0;-1.866,6.7604,0;-1.866,7.7604,0;7.5,4.3944,0;-.5,4.7604,0;-.366,7.2604,0;-2.866,7.7604,0;7,2.8944,0;8,2.8944,0;3.75,3.4614,0;6.25,5.1934,0;1.25,5.1934,0;-1.299,6.0104,0;12.7604,4.3274,0;7.5,2.3944,0;
Duplicates	CHEMBL100480_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p7.sdf