CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189214_s0_p0 (2531274)

Formula C₃₃H₅₈N₁₀O₄

MW 658.89

InChIKey OXNUFMFKAGDSTC-CLDUWPAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 106

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.07

logP 3.7558

PSA 233.58

MR 187.608

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.14372

PM7_Total_Energy_ev -7881.31284

PM7_Electronic_Energy_ev -90885.50052

PM7_Dipole_Debye 7.78

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 692.59

PM7_COSMO_Volue_cubic_ang 885.31

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 2.1510718060661764

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-4-guanidino-1-[(1-methyl-4-piperidyl)methylcarbamoyl]butyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC2CCN(CC2)C)CCCNC(=N)N)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC1CCN(CC1)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN

InChI 1/C33H58N10O4/c1-43-20-15-25(16-21-43)23-39-30(45)26(14-9-19-38-33(36)37)41-32(47)28(13-6-8-18-35)42-31(46)27(12-5-7-17-34)40-29(44)22-24-10-3-2-4-11-24/h2-4,10-11,25-28H,5-9,12-23,34-35H2,1H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)(H4,36,37,38)/f/h36,38-42H,37H2

InChI_3D 1S/C33H58N10O4/c1-43-20-15-25(16-21-43)23-39-30(45)26(14-9-19-38-33(36)37)41-32(47)28(13-6-8-18-35)42-31(46)27(12-5-7-17-34)40-29(44)22-24-10-3-2-4-11-24/h2-4,10-11,25-28H,5-9,12-23,34-35H2,1H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)(H4,36,37,38)/t26-,27-,28-/m0/s1

AuxInfo 1/1/N:17,1,2,3,21,20,23,22,24,4,5,26,25,27,12,13,29,28,30,14,15,18,19,6,16,31,33,32,7,8,10,9,11,38,37,34,36,43,39,40,41,42,35,44,45,47,46/E:(3,4)(10,11)(15,16)(20,21)(36,37)/F:m/E:(3,4)(10,11)(15,16)(20,21)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12;s13;s12s13;;s6s7;s16;;;s20;s21;;s20;s21;s24;s22;s23;s24;s8s27;s9s25;s10s26;w11;s14s15s17;s11;s28;s29;s8s19;s7s33;s9s31;s10s32;s11s30;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;/rC:2.3979,-10.1918,0;3.3835,-10.0219,0;1.7537,-9.4269,0;3.7282,-9.0777,0;2.0984,-8.4827,0;3.0874,-8.3033,0;3.7732,-6.4246,0;2.7506,-1.9356,0;4.2056,-2.3242,0;5.4441,-4.3731,0;5.4502,2.9339,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;3.4303,-7.3639,0;1.1236,-1.3417,0;6.4272,-2.0707,0;6.9799,-5.9984,0;6.7702,-1.1313,0;7.9192,-6.3413,0;3.7794,.8824,0;6.0843,-3.01,0;6.0405,-5.6554,0;3.4365,-.0569,0;7.1131,-.192,0;8.8586,-6.6842,0;4.1223,1.8218,0;3.0935,-.9963,0;5.1449,-2.6671,0;5.1011,-5.3125,0;5.7932,3.8732,0;0,2.0104,0;6.0923,2.1672,0;7.456,.7474,0;9.7979,-7.0271,0;1.7656,-2.1083,0;4.7582,-6.2519,0;4.0329,-1.3392,0;4.802,-3.6065,0;4.4652,2.7612,0;3.1312,-5.6579,0;3.3926,-2.7023,0;3.4389,-2.9662,0;6.429,-4.2004,0;2.2265,-10.6614,0;3.7039,-10.4057,0;1.2613,-9.514,0;4.2209,-8.9928,0;1.7762,-8.1003,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.9,-7.5354,0;2.9606,-7.1924,0;1.5069,-1.0206,0;.7402,-1.6627,0;5.9576,-1.8992,0;6.8969,-2.2421,0;6.8084,-6.468,0;7.1513,-5.5287,0;7.2398,-1.3028,0;6.3005,-.9599,0;7.7478,-6.811,0;8.0907,-5.8716,0;4.2491,.711,0;3.3097,1.0539,0;5.9128,-3.4797,0;6.554,-3.1815,0;5.869,-6.1251,0;6.212,-5.1857,0;2.9668,.1146,0;3.9061,-.2284,0;7.5828,-.3634,0;6.6434,-.0205,0;8.6871,-7.1539,0;9.03,-6.2145,0;4.592,1.6503,0;3.6526,1.9933,0;2.6239,-.8248,0;5.3164,-2.1974,0;4.6315,-5.141,0;5.4721,4.2566,0;6.5848,2.2535,0;5.9208,1.6975,0;7.9485,.8338,0;7.135,1.1307,0;9.8843,-7.5196,0;10.1813,-6.7061,0;1.5942,-2.578,0;5.0792,-6.6352,0;4.4162,-1.0182,0;4.3095,-3.6928,0;4.1442,3.1445,0;

Duplicates CHEMBL5189214_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p0.sdf

Formula	C₃₃H₅₈N₁₀O₄
MW	658.89
InChIKey	OXNUFMFKAGDSTC-CLDUWPAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	106
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.07
logP	3.7558
PSA	233.58
MR	187.608
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.14372
PM7_Total_Energy_ev	-7881.31284
PM7_Electronic_Energy_ev	-90885.50052
PM7_Dipole_Debye	7.78
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	692.59
PM7_COSMO_Volue_cubic_ang	885.31
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	2.1510718060661764
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-4-guanidino-1-[(1-methyl-4-piperidyl)methylcarbamoyl]butyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC2CCN(CC2)C)CCCNC(=N)N)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC1CCN(CC1)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C33H58N10O4/c1-43-20-15-25(16-21-43)23-39-30(45)26(14-9-19-38-33(36)37)41-32(47)28(13-6-8-18-35)42-31(46)27(12-5-7-17-34)40-29(44)22-24-10-3-2-4-11-24/h2-4,10-11,25-28H,5-9,12-23,34-35H2,1H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)(H4,36,37,38)/f/h36,38-42H,37H2
InChI_3D	1S/C33H58N10O4/c1-43-20-15-25(16-21-43)23-39-30(45)26(14-9-19-38-33(36)37)41-32(47)28(13-6-8-18-35)42-31(46)27(12-5-7-17-34)40-29(44)22-24-10-3-2-4-11-24/h2-4,10-11,25-28H,5-9,12-23,34-35H2,1H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)(H4,36,37,38)/t26-,27-,28-/m0/s1
AuxInfo	1/1/N:17,1,2,3,21,20,23,22,24,4,5,26,25,27,12,13,29,28,30,14,15,18,19,6,16,31,33,32,7,8,10,9,11,38,37,34,36,43,39,40,41,42,35,44,45,47,46/E:(3,4)(10,11)(15,16)(20,21)(36,37)/F:m/E:(3,4)(10,11)(15,16)(20,21)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12;s13;s12s13;;s6s7;s16;;;s20;s21;;s20;s21;s24;s22;s23;s24;s8s27;s9s25;s10s26;w11;s14s15s17;s11;s28;s29;s8s19;s7s33;s9s31;s10s32;s11s30;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;/rC:2.3979,-10.1918,0;3.3835,-10.0219,0;1.7537,-9.4269,0;3.7282,-9.0777,0;2.0984,-8.4827,0;3.0874,-8.3033,0;3.7732,-6.4246,0;2.7506,-1.9356,0;4.2056,-2.3242,0;5.4441,-4.3731,0;5.4502,2.9339,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;3.4303,-7.3639,0;1.1236,-1.3417,0;6.4272,-2.0707,0;6.9799,-5.9984,0;6.7702,-1.1313,0;7.9192,-6.3413,0;3.7794,.8824,0;6.0843,-3.01,0;6.0405,-5.6554,0;3.4365,-.0569,0;7.1131,-.192,0;8.8586,-6.6842,0;4.1223,1.8218,0;3.0935,-.9963,0;5.1449,-2.6671,0;5.1011,-5.3125,0;5.7932,3.8732,0;0,2.0104,0;6.0923,2.1672,0;7.456,.7474,0;9.7979,-7.0271,0;1.7656,-2.1083,0;4.7582,-6.2519,0;4.0329,-1.3392,0;4.802,-3.6065,0;4.4652,2.7612,0;3.1312,-5.6579,0;3.3926,-2.7023,0;3.4389,-2.9662,0;6.429,-4.2004,0;2.2265,-10.6614,0;3.7039,-10.4057,0;1.2613,-9.514,0;4.2209,-8.9928,0;1.7762,-8.1003,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.9,-7.5354,0;2.9606,-7.1924,0;1.5069,-1.0206,0;.7402,-1.6627,0;5.9576,-1.8992,0;6.8969,-2.2421,0;6.8084,-6.468,0;7.1513,-5.5287,0;7.2398,-1.3028,0;6.3005,-.9599,0;7.7478,-6.811,0;8.0907,-5.8716,0;4.2491,.711,0;3.3097,1.0539,0;5.9128,-3.4797,0;6.554,-3.1815,0;5.869,-6.1251,0;6.212,-5.1857,0;2.9668,.1146,0;3.9061,-.2284,0;7.5828,-.3634,0;6.6434,-.0205,0;8.6871,-7.1539,0;9.03,-6.2145,0;4.592,1.6503,0;3.6526,1.9933,0;2.6239,-.8248,0;5.3164,-2.1974,0;4.6315,-5.141,0;5.4721,4.2566,0;6.5848,2.2535,0;5.9208,1.6975,0;7.9485,.8338,0;7.135,1.1307,0;9.8843,-7.5196,0;10.1813,-6.7061,0;1.5942,-2.578,0;5.0792,-6.6352,0;4.4162,-1.0182,0;4.3095,-3.6928,0;4.1442,3.1445,0;
Duplicates	CHEMBL5189214_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p0.sdf