CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103140_p0 (3241)

Formula C₃₂H₅₅N₉O₁₂

MW 757.84

InChIKey ZJQRJZWUDPNVES-JDHLSTQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 32

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 21

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -3.82

logP 0.3082

PSA 347.41

MR 186.108

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.22209

PM7_Total_Energy_ev -9898.11064

PM7_Electronic_Energy_ev -111763.48161

PM7_Dipole_Debye 6.93254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev 0.232

PM7_COSMO_Area_square_ang 736.83

PM7_COSMO_Volue_cubic_ang 951.41

PM7_Electron_Affinity_ev -0.232

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 2.2032880183146415

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)N)N

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

InChI 1/C32H55N9O12/c1-13(2)9-20(32(52)53)39-29(49)19(11-23(44)45)37-28(48)18(10-21(34)42)38-30(50)24(14(3)4)41-31(51)25(15(5)6)40-27(47)17(8)36-22(43)12-35-26(46)16(7)33/h13-20,24-25H,9-12,33H2,1-8H3,(H2,34,42)(H,35,46)(H,36,43)(H,37,48)(H,38,50)(H,39,49)(H,40,47)(H,41,51)(H,44,45)(H,52,53)/f/h35-41,44,52H,34H2

InChI_3D 1S/C32H55N9O12/c1-13(2)9-20(32(52)53)39-29(49)19(11-23(44)45)37-28(48)18(10-21(34)42)38-30(50)24(14(3)4)41-31(51)25(15(5)6)40-27(47)17(8)36-22(43)12-35-26(46)16(7)33/h13-20,24-25H,9-12,33H2,1-8H3,(H2,34,42)(H,35,46)(H,36,43)(H,37,48)(H,38,50)(H,39,49)(H,40,47)(H,41,51)(H,44,45)(H,52,53)/t16-,17-,18-,19-,20-,24-,25-/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,18,11,12,22,19,21,20,30,31,32,23,24,25,28,29,1,2,9,26,27,3,4,5,8,6,7,10,34,33,35,36,40,37,41,38,39,42,43,50,52,44,45,46,49,47,48,51,53/E:(1,2)(3,4)(5,6)(44,45)(52,53)/F:13,14,15,16,17,18,11,12,22,19,21,20,30,31,32,23,24,25,28,29,1,2,9,26,27,3,4,5,8,6,7,10,34,33,35,36,40,37,41,38,39,42,43,52,50,44,45,46,49,47,48,53,51/E:(1,2)(3,4)(5,6)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2;s9;;s3s11;s4s12;s5s19;s6;s7;s8s21;s10s22;s13s14s22;s15s16s26;s17s18s27;s1;s23;s3s20;s2s24;s6s25;s4s27;s7s26;s5s28;s8s29;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s52;s53;/rC:;-3.866,-6.6962,0;-4.366,-9.2942,0;-1.5,-6.3301,0;-1.5,-2.5981,0;-.134,-3.2321,0;.7321,-5.4641,0;-2.134,-1.2321,0;-4.7321,-2.7321,0;-3.866,.7679,0;-5.366,-11.0263,0;-3.2321,-5.3301,0;-2.866,2.5,0;-1.5,2.866,0;2.0981,-3.366,0;1.7321,-2,0;.5981,-7.6962,0;1.9641,-7.3301,0;-.5,-.866,0;-4.366,-7.5622,0;-3.866,-2.2321,0;-2.5,1.134,0;-4.866,-10.1603,0;-2.366,-5.8301,0;-1,-1.7321,0;.7321,-3.7321,0;.2321,-6.3301,0;-3,-1.7321,0;-3,.2679,0;-2,2,0;1.2321,-2.866,0;1.0981,-6.8301,0;-.5,.866,0;-4,-10.6603,0;-4.866,-8.4282,0;-2.866,-6.6962,0;-.134,-2.2321,0;-.634,-5.8301,0;.2321,-4.5981,0;-2.5,-2.5981,0;-2.134,-.2321,0;1,0,0;-4.366,-5.8301,0;-3.366,-9.2942,0;-1.5,-7.3301,0;-1,-3.4641,0;-1,-3.7321,0;1.7321,-5.4641,0;-1.2679,-1.7321,0;-4.7321,-3.7321,0;-4.7321,.2679,0;-5.5981,-2.2321,0;-3.866,1.7679,0;-4.933,-11.2763,0;-5.799,-10.7763,0;-5.616,-11.4593,0;-2.9821,-4.8971,0;-3.4821,-5.7631,0;-3.6651,-5.0801,0;-2.616,2.933,0;-3.116,2.067,0;-3.299,2.75,0;-1.933,3.116,0;-1.067,2.616,0;-1.25,3.299,0;1.8481,-3.799,0;2.5311,-3.616,0;2.3481,-2.933,0;2.1651,-2.25,0;1.299,-1.75,0;1.9821,-1.567,0;1.0311,-7.9462,0;.1651,-7.4462,0;.3481,-8.1292,0;1.7141,-7.7631,0;2.3971,-7.5801,0;2.2141,-6.8971,0;-.933,-.616,0;-.067,-1.116,0;-4.799,-7.3122,0;-3.933,-7.8122,0;-4.116,-1.799,0;-3.616,-2.6651,0;-2.067,.884,0;-2.933,1.384,0;-5.299,-9.9103,0;-2.116,-5.3971,0;-1.433,-1.4821,0;1.1651,-3.9821,0;-.0179,-6.7631,0;-3.25,-1.299,0;-3.25,-.1651,0;-1.567,1.75,0;.799,-2.616,0;1.3481,-6.3971,0;-.25,1.299,0;-1,.866,0;-3.567,-10.4103,0;-4,-11.1603,0;-5.366,-8.4282,0;-2.616,-7.1292,0;.299,-1.9821,0;-.634,-5.3301,0;-.2679,-4.5981,0;-2.75,-3.0311,0;-1.701,.0179,0;-6.0311,-2.4821,0;-4.299,2.0179,0;

Duplicates CHEMBL103140_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p0.sdf

Formula	C₃₂H₅₅N₉O₁₂
MW	757.84
InChIKey	ZJQRJZWUDPNVES-JDHLSTQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	32
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	21
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-3.82
logP	0.3082
PSA	347.41
MR	186.108
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.22209
PM7_Total_Energy_ev	-9898.11064
PM7_Electronic_Energy_ev	-111763.48161
PM7_Dipole_Debye	6.93254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	0.232
PM7_COSMO_Area_square_ang	736.83
PM7_COSMO_Volue_cubic_ang	951.41
PM7_Electron_Affinity_ev	-0.232
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	2.2032880183146415
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)N)N
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C)C)CC(=O)N)CC(=O)O)C
InChI	1/C32H55N9O12/c1-13(2)9-20(32(52)53)39-29(49)19(11-23(44)45)37-28(48)18(10-21(34)42)38-30(50)24(14(3)4)41-31(51)25(15(5)6)40-27(47)17(8)36-22(43)12-35-26(46)16(7)33/h13-20,24-25H,9-12,33H2,1-8H3,(H2,34,42)(H,35,46)(H,36,43)(H,37,48)(H,38,50)(H,39,49)(H,40,47)(H,41,51)(H,44,45)(H,52,53)/f/h35-41,44,52H,34H2
InChI_3D	1S/C32H55N9O12/c1-13(2)9-20(32(52)53)39-29(49)19(11-23(44)45)37-28(48)18(10-21(34)42)38-30(50)24(14(3)4)41-31(51)25(15(5)6)40-27(47)17(8)36-22(43)12-35-26(46)16(7)33/h13-20,24-25H,9-12,33H2,1-8H3,(H2,34,42)(H,35,46)(H,36,43)(H,37,48)(H,38,50)(H,39,49)(H,40,47)(H,41,51)(H,44,45)(H,52,53)/t16-,17-,18-,19-,20-,24-,25-/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,18,11,12,22,19,21,20,30,31,32,23,24,25,28,29,1,2,9,26,27,3,4,5,8,6,7,10,34,33,35,36,40,37,41,38,39,42,43,50,52,44,45,46,49,47,48,51,53/E:(1,2)(3,4)(5,6)(44,45)(52,53)/F:13,14,15,16,17,18,11,12,22,19,21,20,30,31,32,23,24,25,28,29,1,2,9,26,27,3,4,5,8,6,7,10,34,33,35,36,40,37,41,38,39,42,43,52,50,44,45,46,49,47,48,53,51/E:(1,2)(3,4)(5,6)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2;s9;;s3s11;s4s12;s5s19;s6;s7;s8s21;s10s22;s13s14s22;s15s16s26;s17s18s27;s1;s23;s3s20;s2s24;s6s25;s4s27;s7s26;s5s28;s8s29;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s52;s53;/rC:;-3.866,-6.6962,0;-4.366,-9.2942,0;-1.5,-6.3301,0;-1.5,-2.5981,0;-.134,-3.2321,0;.7321,-5.4641,0;-2.134,-1.2321,0;-4.7321,-2.7321,0;-3.866,.7679,0;-5.366,-11.0263,0;-3.2321,-5.3301,0;-2.866,2.5,0;-1.5,2.866,0;2.0981,-3.366,0;1.7321,-2,0;.5981,-7.6962,0;1.9641,-7.3301,0;-.5,-.866,0;-4.366,-7.5622,0;-3.866,-2.2321,0;-2.5,1.134,0;-4.866,-10.1603,0;-2.366,-5.8301,0;-1,-1.7321,0;.7321,-3.7321,0;.2321,-6.3301,0;-3,-1.7321,0;-3,.2679,0;-2,2,0;1.2321,-2.866,0;1.0981,-6.8301,0;-.5,.866,0;-4,-10.6603,0;-4.866,-8.4282,0;-2.866,-6.6962,0;-.134,-2.2321,0;-.634,-5.8301,0;.2321,-4.5981,0;-2.5,-2.5981,0;-2.134,-.2321,0;1,0,0;-4.366,-5.8301,0;-3.366,-9.2942,0;-1.5,-7.3301,0;-1,-3.4641,0;-1,-3.7321,0;1.7321,-5.4641,0;-1.2679,-1.7321,0;-4.7321,-3.7321,0;-4.7321,.2679,0;-5.5981,-2.2321,0;-3.866,1.7679,0;-4.933,-11.2763,0;-5.799,-10.7763,0;-5.616,-11.4593,0;-2.9821,-4.8971,0;-3.4821,-5.7631,0;-3.6651,-5.0801,0;-2.616,2.933,0;-3.116,2.067,0;-3.299,2.75,0;-1.933,3.116,0;-1.067,2.616,0;-1.25,3.299,0;1.8481,-3.799,0;2.5311,-3.616,0;2.3481,-2.933,0;2.1651,-2.25,0;1.299,-1.75,0;1.9821,-1.567,0;1.0311,-7.9462,0;.1651,-7.4462,0;.3481,-8.1292,0;1.7141,-7.7631,0;2.3971,-7.5801,0;2.2141,-6.8971,0;-.933,-.616,0;-.067,-1.116,0;-4.799,-7.3122,0;-3.933,-7.8122,0;-4.116,-1.799,0;-3.616,-2.6651,0;-2.067,.884,0;-2.933,1.384,0;-5.299,-9.9103,0;-2.116,-5.3971,0;-1.433,-1.4821,0;1.1651,-3.9821,0;-.0179,-6.7631,0;-3.25,-1.299,0;-3.25,-.1651,0;-1.567,1.75,0;.799,-2.616,0;1.3481,-6.3971,0;-.25,1.299,0;-1,.866,0;-3.567,-10.4103,0;-4,-11.1603,0;-5.366,-8.4282,0;-2.616,-7.1292,0;.299,-1.9821,0;-.634,-5.3301,0;-.2679,-4.5981,0;-2.75,-3.0311,0;-1.701,.0179,0;-6.0311,-2.4821,0;-4.299,2.0179,0;
Duplicates	CHEMBL103140_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p0.sdf