CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187658_s0_p0 (2529579)

Formula C₃₃H₅₁N₉O₄

MW 637.82

InChIKey CJHXOBXHUXOSIO-CLDUWPAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.99

logP 4.6763

PSA 230.34

MR 178.556

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.57607

PM7_Total_Energy_ev -7600.14861

PM7_Electronic_Energy_ev -85388.45311

PM7_Dipole_Debye 6.78083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 664.56

PM7_COSMO_Volue_cubic_ang 843.31

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.3691620408891003

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccccc2)CCCNC(=N)N)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN

InChI 1/C33H51N9O4/c34-19-9-7-16-27(40-29(43)22-24-12-3-1-4-13-24)31(45)42-28(17-8-10-20-35)32(46)41-26(18-11-21-38-33(36)37)30(44)39-23-25-14-5-2-6-15-25/h1-6,12-15,26-28H,7-11,16-23,34-35H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,36,37,38)/f/h36,38-42H,37H2

InChI_3D 1S/C33H51N9O4/c34-19-9-7-16-27(40-29(43)22-24-12-3-1-4-13-24)31(45)42-28(17-8-10-20-35)32(46)41-26(18-11-21-38-33(36)37)30(44)39-23-25-14-5-2-6-15-25/h1-6,12-15,26-28H,7-11,16-23,34-35H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,36,37,38)/t26-,27-,28-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,21,20,23,22,24,7,8,9,10,26,25,27,29,28,30,18,19,11,12,31,33,32,13,14,16,15,17,37,36,34,35,42,38,39,40,41,43,44,46,45/E:(3,4)(5,6)(12,13)(14,15)(36,37)/F:m/E:(3,4)(5,6)(12,13)(14,15)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11s13;s12;;;s20;s21;;s20;s21;s24;s22;s23;s24;s14s27;s15s25;s16s26;w17;s17;s28;s29;s14s19;s13s33;s15s31;s16s32;s17s30;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;/rC:;-3.7269,13.2156,0;-.8675,.4975,0;.8675,.4975,0;-3.2243,12.351,0;-4.7269,13.2185,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7269,11.4804,0;-5.2295,12.3479,0;0,2.0104,0;-4.7321,11.4745,0;0,4.0104,0;-5.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;.2679,9.7425,0;0,3.0104,0;-5.2321,10.6085,0;-4.366,5.3764,0;1.134,5.5104,0;-5.366,5.3764,0;2.134,5.5104,0;-2.2321,8.8764,0;-3.366,5.3764,0;.134,5.5104,0;-3.2321,8.8764,0;-6.366,5.3764,0;3.134,5.5104,0;-1.2321,8.8764,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-.2321,10.6085,0;1.2679,9.7425,0;-7.366,5.3764,0;4.134,5.5104,0;-5.7321,9.7425,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-.2321,8.8764,0;.866,4.5104,0;-5.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;0,-.5,0;-3.4769,13.6486,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7243,12.3517,0;-4.9762,13.6518,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4756,11.0482,0;-5.7295,12.3494,0;-.5,3.0104,0;.5,3.0104,0;-4.799,10.3585,0;-5.6651,10.8585,0;-4.366,5.8764,0;-4.366,4.8764,0;1.134,6.0104,0;1.134,5.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;2.134,5.0104,0;2.134,6.0104,0;-2.2321,8.3764,0;-2.2321,9.3764,0;-2.866,5.3764,0;-3.366,4.8764,0;.134,6.0104,0;.134,5.0104,0;-3.2321,9.3764,0;-3.2321,8.3764,0;-6.366,4.8764,0;-6.366,5.8764,0;3.134,5.0104,0;3.134,6.0104,0;-1.2321,8.3764,0;-1.2321,9.3764,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-.7321,10.6085,0;1.5179,10.1755,0;1.5179,9.3094,0;-7.616,4.9434,0;-7.616,5.8094,0;4.384,5.0774,0;4.384,5.9434,0;-6.2321,9.7425,0;-1.299,4.2604,0;-4.6651,7.6264,0;-2.116,6.8094,0;.0179,8.4434,0;

Duplicates CHEMBL5187658_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p0.sdf

Formula	C₃₃H₅₁N₉O₄
MW	637.82
InChIKey	CJHXOBXHUXOSIO-CLDUWPAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.99
logP	4.6763
PSA	230.34
MR	178.556
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.57607
PM7_Total_Energy_ev	-7600.14861
PM7_Electronic_Energy_ev	-85388.45311
PM7_Dipole_Debye	6.78083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	664.56
PM7_COSMO_Volue_cubic_ang	843.31
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.3691620408891003
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-(benzylcarbamoyl)-4-guanidino-butyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccccc2)CCCNC(=N)N)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C33H51N9O4/c34-19-9-7-16-27(40-29(43)22-24-12-3-1-4-13-24)31(45)42-28(17-8-10-20-35)32(46)41-26(18-11-21-38-33(36)37)30(44)39-23-25-14-5-2-6-15-25/h1-6,12-15,26-28H,7-11,16-23,34-35H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,36,37,38)/f/h36,38-42H,37H2
InChI_3D	1S/C33H51N9O4/c34-19-9-7-16-27(40-29(43)22-24-12-3-1-4-13-24)31(45)42-28(17-8-10-20-35)32(46)41-26(18-11-21-38-33(36)37)30(44)39-23-25-14-5-2-6-15-25/h1-6,12-15,26-28H,7-11,16-23,34-35H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,36,37,38)/t26-,27-,28-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,21,20,23,22,24,7,8,9,10,26,25,27,29,28,30,18,19,11,12,31,33,32,13,14,16,15,17,37,36,34,35,42,38,39,40,41,43,44,46,45/E:(3,4)(5,6)(12,13)(14,15)(36,37)/F:m/E:(3,4)(5,6)(12,13)(14,15)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11s13;s12;;;s20;s21;;s20;s21;s24;s22;s23;s24;s14s27;s15s25;s16s26;w17;s17;s28;s29;s14s19;s13s33;s15s31;s16s32;s17s30;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;/rC:;-3.7269,13.2156,0;-.8675,.4975,0;.8675,.4975,0;-3.2243,12.351,0;-4.7269,13.2185,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7269,11.4804,0;-5.2295,12.3479,0;0,2.0104,0;-4.7321,11.4745,0;0,4.0104,0;-5.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;.2679,9.7425,0;0,3.0104,0;-5.2321,10.6085,0;-4.366,5.3764,0;1.134,5.5104,0;-5.366,5.3764,0;2.134,5.5104,0;-2.2321,8.8764,0;-3.366,5.3764,0;.134,5.5104,0;-3.2321,8.8764,0;-6.366,5.3764,0;3.134,5.5104,0;-1.2321,8.8764,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-.2321,10.6085,0;1.2679,9.7425,0;-7.366,5.3764,0;4.134,5.5104,0;-5.7321,9.7425,0;-.866,4.5104,0;-4.2321,7.8764,0;-2.366,6.3764,0;-.2321,8.8764,0;.866,4.5104,0;-5.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;0,-.5,0;-3.4769,13.6486,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7243,12.3517,0;-4.9762,13.6518,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4756,11.0482,0;-5.7295,12.3494,0;-.5,3.0104,0;.5,3.0104,0;-4.799,10.3585,0;-5.6651,10.8585,0;-4.366,5.8764,0;-4.366,4.8764,0;1.134,6.0104,0;1.134,5.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;2.134,5.0104,0;2.134,6.0104,0;-2.2321,8.3764,0;-2.2321,9.3764,0;-2.866,5.3764,0;-3.366,4.8764,0;.134,6.0104,0;.134,5.0104,0;-3.2321,9.3764,0;-3.2321,8.3764,0;-6.366,4.8764,0;-6.366,5.8764,0;3.134,5.0104,0;3.134,6.0104,0;-1.2321,8.3764,0;-1.2321,9.3764,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-.7321,10.6085,0;1.5179,10.1755,0;1.5179,9.3094,0;-7.616,4.9434,0;-7.616,5.8094,0;4.384,5.0774,0;4.384,5.9434,0;-6.2321,9.7425,0;-1.299,4.2604,0;-4.6651,7.6264,0;-2.116,6.8094,0;.0179,8.4434,0;
Duplicates	CHEMBL5187658_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p0.sdf