CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187831_s0_p0 (2529766)

Formula C₂₇H₆₀N₁₀O

MW 540.84

InChIKey KCHXGNKKOSTAIW-IMTWOMQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 30

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 6

HB_Acceptor 1

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.01

logP 6.618

PSA 199.39

MR 161.898

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.86056

PM7_Total_Energy_ev -6284.27495

PM7_Electronic_Energy_ev -68447.96312

PM7_Dipole_Debye 6.20055

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev 1.213

PM7_COSMO_Area_square_ang 623.15

PM7_COSMO_Volue_cubic_ang 762.86

PM7_Electron_Affinity_ev -1.213

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 10.081

PM7_Global_Hardness_ev 5.0405

PM7_Global_Softness_ev 0.19839301656581687

PM7_Chemical_Potential_ev -3.8275

PM7_Electronigativity_ev 3.8275

PM7_Back_Donation_Energy_ev -1.260125

PM7_Electrophilicity_ev 1.4532046671957146

OPENEYE_Name 1,3-bis(6-aminohexyl)-1,3-bis(6-guanidinohexyl)urea

SMILES C(=N)(N)NCCCCCCN(C(=O)N(CCCCCCN)CCCCCCNC(=N)N)CCCCCCN

Canonical_SMILES NCCCCCCN(C(=O)N(CCCCCCNC(=N)N)CCCCCCN)CCCCCCNC(=N)N

InChI 1/C27H60N10O/c28-17-9-1-5-13-21-36(23-15-7-3-11-19-34-25(30)31)27(38)37(22-14-6-2-10-18-29)24-16-8-4-12-20-35-26(32)33/h1-24,28-29H2,(H4,30,31,34)(H4,32,33,35)/f/h30,32,34-35H,31,33H2

InChI_3D 1S/C27H60N10O/c28-17-9-1-5-13-21-36(23-15-7-3-11-19-34-25(30)31)27(38)37(22-14-6-2-10-18-29)24-16-8-4-12-20-35-26(32)33/h1-24,28-29H2,(H4,30,31,34)(H4,32,33,35)

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,32,33,28,30,29,31,34,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,31,32,33)(34,35)(36,37)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,32)(31,33)(34,35)(36,37)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;w1;w2;s1;s2;s20;s21;s1s22;s2s23;s3s24s26;s3s25s27;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;11.3923,7.4641,0;5.3301,1.9641,0;4.4641,-2.5359,0;1.866,4.9641,0;1,3.4641,0;8.7942,4.9641,0;4.4641,-1.5359,0;2.7321,4.4641,0;1.866,2.9641,0;7.9282,4.4641,0;4.4641,-3.5359,0;1,5.4641,0;.5,2.5981,0;9.6603,5.4641,0;4.4641,-.5359,0;3.5981,3.9641,0;2.7321,2.4641,0;7.0622,3.9641,0;4.4641,-4.5359,0;.134,5.9641,0;0,1.7321,0;10.5263,5.9641,0;4.4641,.4641,0;4.4641,3.4641,0;3.5981,1.9641,0;6.1962,3.4641,0;1,0,0;10.5263,7.9641,0;-.5,-.866,0;12.2583,7.9641,0;4.4641,-5.5359,0;-.732,6.4641,0;-.5,.866,0;11.3923,6.4641,0;4.4641,1.4641,0;5.3301,2.9641,0;6.1962,1.4641,0;4.9641,-2.5359,0;3.9641,-2.5359,0;1.616,4.5311,0;2.116,5.3971,0;1.25,3.8971,0;.567,3.7141,0;8.5442,5.3971,0;9.0442,4.5311,0;3.9641,-1.5359,0;4.9641,-1.5359,0;2.9821,4.8971,0;2.4821,4.0311,0;2.116,3.3971,0;1.616,2.5311,0;8.1782,4.0311,0;7.6782,4.8971,0;4.9641,-3.5359,0;3.9641,-3.5359,0;.75,5.0311,0;1.25,5.8971,0;.933,2.3481,0;.067,2.8481,0;9.4103,5.8971,0;9.9103,5.0311,0;3.9641,-.5359,0;4.9641,-.5359,0;3.8481,4.3971,0;3.3481,3.5311,0;2.9821,2.8971,0;2.4821,2.0311,0;7.3122,3.5311,0;6.8122,4.3971,0;4.9641,-4.5359,0;3.9641,-4.5359,0;-.116,5.5311,0;.384,6.3971,0;.433,1.4821,0;-.433,1.9821,0;10.2763,6.3971,0;10.7763,5.5311,0;3.9641,.4641,0;4.9641,.4641,0;4.7141,3.8971,0;4.2141,3.0311,0;3.8481,2.3971,0;3.3481,1.5311,0;6.4462,3.0311,0;5.9462,3.8971,0;1.25,.433,0;10.0933,7.7141,0;-.25,-1.299,0;-1,-.866,0;12.2583,8.4641,0;12.6913,7.7141,0;4.8971,-5.7859,0;4.0311,-5.7859,0;-1.1651,6.2141,0;-.732,6.9641,0;-1,.866,0;11.8253,6.2141,0;

Duplicates CHEMBL5187831_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p0.sdf

Formula	C₂₇H₆₀N₁₀O
MW	540.84
InChIKey	KCHXGNKKOSTAIW-IMTWOMQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	30
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	6
HB_Acceptor	1
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.01
logP	6.618
PSA	199.39
MR	161.898
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.86056
PM7_Total_Energy_ev	-6284.27495
PM7_Electronic_Energy_ev	-68447.96312
PM7_Dipole_Debye	6.20055
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	1.213
PM7_COSMO_Area_square_ang	623.15
PM7_COSMO_Volue_cubic_ang	762.86
PM7_Electron_Affinity_ev	-1.213
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	10.081
PM7_Global_Hardness_ev	5.0405
PM7_Global_Softness_ev	0.19839301656581687
PM7_Chemical_Potential_ev	-3.8275
PM7_Electronigativity_ev	3.8275
PM7_Back_Donation_Energy_ev	-1.260125
PM7_Electrophilicity_ev	1.4532046671957146
OPENEYE_Name	1,3-bis(6-aminohexyl)-1,3-bis(6-guanidinohexyl)urea
SMILES	C(=N)(N)NCCCCCCN(C(=O)N(CCCCCCN)CCCCCCNC(=N)N)CCCCCCN
Canonical_SMILES	NCCCCCCN(C(=O)N(CCCCCCNC(=N)N)CCCCCCN)CCCCCCNC(=N)N
InChI	1/C27H60N10O/c28-17-9-1-5-13-21-36(23-15-7-3-11-19-34-25(30)31)27(38)37(22-14-6-2-10-18-29)24-16-8-4-12-20-35-26(32)33/h1-24,28-29H2,(H4,30,31,34)(H4,32,33,35)/f/h30,32,34-35H,31,33H2
InChI_3D	1S/C27H60N10O/c28-17-9-1-5-13-21-36(23-15-7-3-11-19-34-25(30)31)27(38)37(22-14-6-2-10-18-29)24-16-8-4-12-20-35-26(32)33/h1-24,28-29H2,(H4,30,31,34)(H4,32,33,35)
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,32,33,28,30,29,31,34,35,36,37,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,31,32,33)(34,35)(36,37)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,32)(31,33)(34,35)(36,37)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;w1;w2;s1;s2;s20;s21;s1s22;s2s23;s3s24s26;s3s25s27;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:;11.3923,7.4641,0;5.3301,1.9641,0;4.4641,-2.5359,0;1.866,4.9641,0;1,3.4641,0;8.7942,4.9641,0;4.4641,-1.5359,0;2.7321,4.4641,0;1.866,2.9641,0;7.9282,4.4641,0;4.4641,-3.5359,0;1,5.4641,0;.5,2.5981,0;9.6603,5.4641,0;4.4641,-.5359,0;3.5981,3.9641,0;2.7321,2.4641,0;7.0622,3.9641,0;4.4641,-4.5359,0;.134,5.9641,0;0,1.7321,0;10.5263,5.9641,0;4.4641,.4641,0;4.4641,3.4641,0;3.5981,1.9641,0;6.1962,3.4641,0;1,0,0;10.5263,7.9641,0;-.5,-.866,0;12.2583,7.9641,0;4.4641,-5.5359,0;-.732,6.4641,0;-.5,.866,0;11.3923,6.4641,0;4.4641,1.4641,0;5.3301,2.9641,0;6.1962,1.4641,0;4.9641,-2.5359,0;3.9641,-2.5359,0;1.616,4.5311,0;2.116,5.3971,0;1.25,3.8971,0;.567,3.7141,0;8.5442,5.3971,0;9.0442,4.5311,0;3.9641,-1.5359,0;4.9641,-1.5359,0;2.9821,4.8971,0;2.4821,4.0311,0;2.116,3.3971,0;1.616,2.5311,0;8.1782,4.0311,0;7.6782,4.8971,0;4.9641,-3.5359,0;3.9641,-3.5359,0;.75,5.0311,0;1.25,5.8971,0;.933,2.3481,0;.067,2.8481,0;9.4103,5.8971,0;9.9103,5.0311,0;3.9641,-.5359,0;4.9641,-.5359,0;3.8481,4.3971,0;3.3481,3.5311,0;2.9821,2.8971,0;2.4821,2.0311,0;7.3122,3.5311,0;6.8122,4.3971,0;4.9641,-4.5359,0;3.9641,-4.5359,0;-.116,5.5311,0;.384,6.3971,0;.433,1.4821,0;-.433,1.9821,0;10.2763,6.3971,0;10.7763,5.5311,0;3.9641,.4641,0;4.9641,.4641,0;4.7141,3.8971,0;4.2141,3.0311,0;3.8481,2.3971,0;3.3481,1.5311,0;6.4462,3.0311,0;5.9462,3.8971,0;1.25,.433,0;10.0933,7.7141,0;-.25,-1.299,0;-1,-.866,0;12.2583,8.4641,0;12.6913,7.7141,0;4.8971,-5.7859,0;4.0311,-5.7859,0;-1.1651,6.2141,0;-.732,6.9641,0;-1,.866,0;11.8253,6.2141,0;
Duplicates	CHEMBL5187831_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p0.sdf