CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197429_s0_p7 (2540299)

Formula C₃₂H₅₃N₁₀O₄

MW 641.84

InChIKey UHGNMAKFDUQNMC-WYYSPOFFNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 99

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.14

logP 1.4513

PSA 248.64

MR 179.83

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 373.90321

PM7_Total_Energy_ev -7668.24942

PM7_Electronic_Energy_ev -83676.40049

PM7_Dipole_Debye 16.92078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.586

PM7_LUMO_Energy_ev -6.577

PM7_COSMO_Area_square_ang 686.98

PM7_COSMO_Volue_cubic_ang 830.89

PM7_Electron_Affinity_ev 6.577

PM7_Ionization_Energy_ev 14.586

PM7_Energy_Gap_ev 8.009

PM7_Global_Hardness_ev 4.0045

PM7_Global_Softness_ev 0.24971906605069297

PM7_Chemical_Potential_ev -10.5815

PM7_Electronigativity_ev 10.5815

PM7_Back_Donation_Energy_ev -1.001125

PM7_Electrophilicity_ev 13.980289955050567

OPENEYE_Name [amino-[[(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanoyl]amino]-5-oxo-5-(3-pyridylmethylamino)pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2cccnc2)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NCc1cccnc1)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]

InChI 1/C32H50N10O4/c33-16-6-4-13-26(40-28(43)20-23-10-2-1-3-11-23)30(45)42-27(14-5-7-17-34)31(46)41-25(15-9-19-38-32(35)36)29(44)39-22-24-12-8-18-37-21-24/h1-3,8,10-12,18,21,25-27H,4-7,9,13-17,19-20,22,33-34H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,35,36,38)/p+3/fC32H53N10O4/h33-34,38-42H,35-36H2/q+3

InChI_3D 1S/C32H51N10O4/c33-16-6-4-13-26(40-28(43)20-23-10-2-1-3-11-23)30(45)42-27(14-5-7-17-34)31(46)41-25(15-9-19-38-32(35)36)29(44)39-22-24-12-8-18-37-21-24/h1-3,8,10-12,18,21,25-27,38H,4-7,9,13-17,19-20,22,33-36H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)/p+2/t25-,26-,27-/m0/s1

AuxInfo 1/1/N:1,2,3,20,19,22,21,4,23,5,6,7,25,24,26,28,27,8,29,17,9,18,10,11,30,32,31,12,13,15,14,16,37,36,34,35,33,42,38,39,40,41,43,44,46,45/E:(2,3)(10,11)(35,36)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+N+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;;;;s10s12;s11;;;s19;s20;;s19;s20;s23;s21;s22;s23;s13s26;s14s24;s15s25;d8s9;d16;s16;s27;s28;s13s18;s12s32;s14s30;s15s31;s16s29;d12;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s31;s32;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s34;s36;s37;/rC:7.7112,9.864,0;6.843,9.3678,0;8.578,9.3653,0;-.8675,.4975,0;6.8415,8.3626,0;8.5765,8.3601,0;;-.8675,1.5027,0;.8675,1.5027,0;7.7083,7.8536,0;.8675,.4975,0;7.7054,5.8536,0;3.4648,-.0063,0;4.3345,2.4925,0;5.8372,4.3563,0;7.965,.1212,0;7.7069,6.8536,0;1.7328,-.0038,0;3.3374,4.4939,0;8.8372,4.352,0;2.3374,4.4954,0;9.8372,4.3505,0;5.4663,.9908,0;4.3374,4.4925,0;7.8372,4.3534,0;4.4663,.9923,0;1.3374,4.4968,0;10.8372,4.3491,0;6.4663,.9894,0;3.4663,.9937,0;4.3359,3.4925,0;6.8372,4.3549,0;0,2.0104,0;7.4638,-.7441,0;8.965,.1197,0;.3374,4.4983,0;11.8372,4.3476,0;2.5981,-.505,0;6.8387,5.3549,0;3.4677,1.9937,0;5.3359,3.491,0;7.4663,.9879,0;8.5707,5.3524,0;4.3301,-.5075,0;5.1998,1.9912,0;5.3385,5.2231,0;7.7119,10.364,0;6.4107,9.619,0;9.011,9.6153,0;-1.3001,.2469,0;6.4074,8.1145,0;9.0099,8.1107,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2069,6.8543,0;8.2069,6.8529,0;1.4822,-.4364,0;1.9834,.4289,0;3.3381,4.9939,0;3.3367,3.9939,0;8.8365,3.852,0;8.8379,4.852,0;2.3367,3.9954,0;2.3381,4.9954,0;9.8365,3.8505,0;9.8379,4.8505,0;5.4656,.4908,0;5.467,1.4908,0;4.8374,4.4917,0;4.3381,4.9925,0;7.8365,3.8534,0;7.8379,4.8534,0;4.467,1.4923,0;4.4656,.4923,0;1.3367,3.9968,0;1.3381,4.9968,0;10.8365,3.8491,0;10.8379,4.8491,0;6.4656,.4894,0;6.467,1.4894,0;2.9663,.9945,0;3.8359,3.4932,0;6.8365,3.8549,0;6.9638,-.7434,0;9.2144,-.3136,0;9.2157,.5524,0;.3367,3.9983,0;.3381,4.9983,0;11.8365,3.8476,0;11.8379,4.8476,0;2.5974,-1.005,0;6.406,5.6055,0;3.0351,2.2444,0;5.5853,3.0576,0;7.7169,1.4206,0;7.7132,-1.1775,0;-.1626,4.499,0;12.3372,4.3469,0;

Duplicates CHEMBL5197429_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p7.sdf

Formula	C₃₂H₅₃N₁₀O₄
MW	641.84
InChIKey	UHGNMAKFDUQNMC-WYYSPOFFNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	99
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.14
logP	1.4513
PSA	248.64
MR	179.83
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	373.90321
PM7_Total_Energy_ev	-7668.24942
PM7_Electronic_Energy_ev	-83676.40049
PM7_Dipole_Debye	16.92078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.586
PM7_LUMO_Energy_ev	-6.577
PM7_COSMO_Area_square_ang	686.98
PM7_COSMO_Volue_cubic_ang	830.89
PM7_Electron_Affinity_ev	6.577
PM7_Ionization_Energy_ev	14.586
PM7_Energy_Gap_ev	8.009
PM7_Global_Hardness_ev	4.0045
PM7_Global_Softness_ev	0.24971906605069297
PM7_Chemical_Potential_ev	-10.5815
PM7_Electronigativity_ev	10.5815
PM7_Back_Donation_Energy_ev	-1.001125
PM7_Electrophilicity_ev	13.980289955050567
OPENEYE_Name	[amino-[[(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanoyl]amino]-5-oxo-5-(3-pyridylmethylamino)pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2cccnc2)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NCc1cccnc1)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
InChI	1/C32H50N10O4/c33-16-6-4-13-26(40-28(43)20-23-10-2-1-3-11-23)30(45)42-27(14-5-7-17-34)31(46)41-25(15-9-19-38-32(35)36)29(44)39-22-24-12-8-18-37-21-24/h1-3,8,10-12,18,21,25-27H,4-7,9,13-17,19-20,22,33-34H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,35,36,38)/p+3/fC32H53N10O4/h33-34,38-42H,35-36H2/q+3
InChI_3D	1S/C32H51N10O4/c33-16-6-4-13-26(40-28(43)20-23-10-2-1-3-11-23)30(45)42-27(14-5-7-17-34)31(46)41-25(15-9-19-38-32(35)36)29(44)39-22-24-12-8-18-37-21-24/h1-3,8,10-12,18,21,25-27,38H,4-7,9,13-17,19-20,22,33-36H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)/p+2/t25-,26-,27-/m0/s1
AuxInfo	1/1/N:1,2,3,20,19,22,21,4,23,5,6,7,25,24,26,28,27,8,29,17,9,18,10,11,30,32,31,12,13,15,14,16,37,36,34,35,33,42,38,39,40,41,43,44,46,45/E:(2,3)(10,11)(35,36)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+N+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;;;;s10s12;s11;;;s19;s20;;s19;s20;s23;s21;s22;s23;s13s26;s14s24;s15s25;d8s9;d16;s16;s27;s28;s13s18;s12s32;s14s30;s15s31;s16s29;d12;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s31;s32;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s34;s36;s37;/rC:7.7112,9.864,0;6.843,9.3678,0;8.578,9.3653,0;-.8675,.4975,0;6.8415,8.3626,0;8.5765,8.3601,0;;-.8675,1.5027,0;.8675,1.5027,0;7.7083,7.8536,0;.8675,.4975,0;7.7054,5.8536,0;3.4648,-.0063,0;4.3345,2.4925,0;5.8372,4.3563,0;7.965,.1212,0;7.7069,6.8536,0;1.7328,-.0038,0;3.3374,4.4939,0;8.8372,4.352,0;2.3374,4.4954,0;9.8372,4.3505,0;5.4663,.9908,0;4.3374,4.4925,0;7.8372,4.3534,0;4.4663,.9923,0;1.3374,4.4968,0;10.8372,4.3491,0;6.4663,.9894,0;3.4663,.9937,0;4.3359,3.4925,0;6.8372,4.3549,0;0,2.0104,0;7.4638,-.7441,0;8.965,.1197,0;.3374,4.4983,0;11.8372,4.3476,0;2.5981,-.505,0;6.8387,5.3549,0;3.4677,1.9937,0;5.3359,3.491,0;7.4663,.9879,0;8.5707,5.3524,0;4.3301,-.5075,0;5.1998,1.9912,0;5.3385,5.2231,0;7.7119,10.364,0;6.4107,9.619,0;9.011,9.6153,0;-1.3001,.2469,0;6.4074,8.1145,0;9.0099,8.1107,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2069,6.8543,0;8.2069,6.8529,0;1.4822,-.4364,0;1.9834,.4289,0;3.3381,4.9939,0;3.3367,3.9939,0;8.8365,3.852,0;8.8379,4.852,0;2.3367,3.9954,0;2.3381,4.9954,0;9.8365,3.8505,0;9.8379,4.8505,0;5.4656,.4908,0;5.467,1.4908,0;4.8374,4.4917,0;4.3381,4.9925,0;7.8365,3.8534,0;7.8379,4.8534,0;4.467,1.4923,0;4.4656,.4923,0;1.3367,3.9968,0;1.3381,4.9968,0;10.8365,3.8491,0;10.8379,4.8491,0;6.4656,.4894,0;6.467,1.4894,0;2.9663,.9945,0;3.8359,3.4932,0;6.8365,3.8549,0;6.9638,-.7434,0;9.2144,-.3136,0;9.2157,.5524,0;.3367,3.9983,0;.3381,4.9983,0;11.8365,3.8476,0;11.8379,4.8476,0;2.5974,-1.005,0;6.406,5.6055,0;3.0351,2.2444,0;5.5853,3.0576,0;7.7169,1.4206,0;7.7132,-1.1775,0;-.1626,4.499,0;12.3372,4.3469,0;
Duplicates	CHEMBL5197429_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p7.sdf