CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187831_s0_p7 (2529767)

Formula C₂₇H₆₄N₁₀O

MW 544.87

InChIKey KCHXGNKKOSTAIW-UCGCZESQNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 102

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 30

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 6

HB_Acceptor 1

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.01

logP 4.2122

PSA 206.97

MR 166.339

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 642.6475

PM7_Total_Energy_ev -6307.40644

PM7_Electronic_Energy_ev -67713.2944

PM7_Dipole_Debye 11.18618

PM7_Point_Group C2

PM7_HOMO_Energy_ev -15.309

PM7_LUMO_Energy_ev -7.368

PM7_COSMO_Area_square_ang 678.97

PM7_COSMO_Volue_cubic_ang 782.04

PM7_Electron_Affinity_ev 7.368

PM7_Ionization_Energy_ev 15.309

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -11.3385

PM7_Electronigativity_ev 11.3385

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 16.18959605213449

OPENEYE_Name [amino-[6-[[6-[[amino(azaniumylidene)methyl]amino]hexyl-(6-azaniumylhexyl)carbamoyl]-(6-azaniumylhexyl)amino]hexylamino]methylene]ammonium

SMILES C(=[NH2+])(N)NCCCCCCN(C(=O)N(CCCCCC[NH3+])CCCCCCNC(=[NH2+])N)CCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCN(C(=O)N(CCCCCCNC(=[NH2])N)CCCCCC[NH3+])CCCCCCNC(=[NH2])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)/p+4/fC27H64N10O/h28-29,34-35H,30-33H2/q+4

InChI_3D 1S/C27H62N10O/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/h34-35H,1-24,28-33H2/p+2

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:m/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+N+NNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;d1;d2;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;s28;s29;s32;s33;/rC:;10.5,9.5263,0;2.5,7.7942,0;7,6.9282,0;1,12.1244,0;1,3.4641,0;7,8.6603,0;6,6.9282,0;1.5,11.2583,0;1.5,4.3301,0;6,8.6603,0;7,5.9282,0;.5,12.9904,0;.5,2.5981,0;8,8.6603,0;5,6.9282,0;2,10.3923,0;2,5.1962,0;5,8.6603,0;7,4.9282,0;0,13.8564,0;0,1.7321,0;9,8.6603,0;4,6.9282,0;2.5,9.5263,0;2.5,6.0622,0;4,8.6603,0;1,0,0;10,10.3923,0;-.5,-.866,0;11.5,9.5263,0;7,3.9282,0;-.5,14.7224,0;-.5,.866,0;10,8.6603,0;3,6.9282,0;3,8.6603,0;1.5,7.7942,0;7.5,6.9282,0;7,7.4282,0;.567,11.8744,0;1.433,12.3744,0;1.433,3.2141,0;.567,3.7141,0;7,9.1603,0;7,8.1603,0;6,6.4282,0;6,7.4282,0;1.933,11.5083,0;1.067,11.0083,0;1.067,4.5801,0;1.933,4.0801,0;6,8.1603,0;6,9.1603,0;7.5,5.9282,0;6.5,5.9282,0;.067,12.7404,0;.933,13.2404,0;.933,2.3481,0;.067,2.8481,0;8,9.1603,0;8,8.1603,0;5,6.4282,0;5,7.4282,0;2.433,10.6423,0;1.567,10.1423,0;1.567,5.4462,0;2.433,4.9462,0;5,8.1603,0;5,9.1603,0;7.5,4.9282,0;6.5,4.9282,0;-.433,13.6064,0;.433,14.1064,0;.433,1.4821,0;-.433,1.9821,0;9,9.1603,0;9,8.1603,0;4,6.4282,0;4,7.4282,0;2.933,9.7763,0;2.067,9.2763,0;2.067,6.3122,0;2.933,5.8122,0;4,8.1603,0;4,9.1603,0;1.25,.433,0;9.5,10.3923,0;-.25,-1.299,0;-1,-.866,0;11.75,9.9593,0;11.75,9.0933,0;7.5,3.9282,0;6.5,3.9282,0;-.933,14.4724,0;-.067,14.9724,0;-1,.866,0;10.25,8.2272,0;1.25,-.433,0;10.25,10.8253,0;7,3.4282,0;-.75,15.1554,0;

Duplicates CHEMBL5187831_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p7.sdf

Formula	C₂₇H₆₄N₁₀O
MW	544.87
InChIKey	KCHXGNKKOSTAIW-UCGCZESQNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	102
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	30
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	6
HB_Acceptor	1
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.01
logP	4.2122
PSA	206.97
MR	166.339
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	642.6475
PM7_Total_Energy_ev	-6307.40644
PM7_Electronic_Energy_ev	-67713.2944
PM7_Dipole_Debye	11.18618
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-15.309
PM7_LUMO_Energy_ev	-7.368
PM7_COSMO_Area_square_ang	678.97
PM7_COSMO_Volue_cubic_ang	782.04
PM7_Electron_Affinity_ev	7.368
PM7_Ionization_Energy_ev	15.309
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-11.3385
PM7_Electronigativity_ev	11.3385
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	16.18959605213449
OPENEYE_Name	[amino-[6-[[6-[[amino(azaniumylidene)methyl]amino]hexyl-(6-azaniumylhexyl)carbamoyl]-(6-azaniumylhexyl)amino]hexylamino]methylene]ammonium
SMILES	C(=[NH2+])(N)NCCCCCCN(C(=O)N(CCCCCC[NH3+])CCCCCCNC(=[NH2+])N)CCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCN(C(=O)N(CCCCCCNC(=[NH2])N)CCCCCC[NH3+])CCCCCCNC(=[NH2])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)/p+4/fC27H64N10O/h28-29,34-35H,30-33H2/q+4
InChI_3D	1S/C27H62N10O/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/h34-35H,1-24,28-33H2/p+2
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:m/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+N+NNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;d1;d2;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;s28;s29;s32;s33;/rC:;10.5,9.5263,0;2.5,7.7942,0;7,6.9282,0;1,12.1244,0;1,3.4641,0;7,8.6603,0;6,6.9282,0;1.5,11.2583,0;1.5,4.3301,0;6,8.6603,0;7,5.9282,0;.5,12.9904,0;.5,2.5981,0;8,8.6603,0;5,6.9282,0;2,10.3923,0;2,5.1962,0;5,8.6603,0;7,4.9282,0;0,13.8564,0;0,1.7321,0;9,8.6603,0;4,6.9282,0;2.5,9.5263,0;2.5,6.0622,0;4,8.6603,0;1,0,0;10,10.3923,0;-.5,-.866,0;11.5,9.5263,0;7,3.9282,0;-.5,14.7224,0;-.5,.866,0;10,8.6603,0;3,6.9282,0;3,8.6603,0;1.5,7.7942,0;7.5,6.9282,0;7,7.4282,0;.567,11.8744,0;1.433,12.3744,0;1.433,3.2141,0;.567,3.7141,0;7,9.1603,0;7,8.1603,0;6,6.4282,0;6,7.4282,0;1.933,11.5083,0;1.067,11.0083,0;1.067,4.5801,0;1.933,4.0801,0;6,8.1603,0;6,9.1603,0;7.5,5.9282,0;6.5,5.9282,0;.067,12.7404,0;.933,13.2404,0;.933,2.3481,0;.067,2.8481,0;8,9.1603,0;8,8.1603,0;5,6.4282,0;5,7.4282,0;2.433,10.6423,0;1.567,10.1423,0;1.567,5.4462,0;2.433,4.9462,0;5,8.1603,0;5,9.1603,0;7.5,4.9282,0;6.5,4.9282,0;-.433,13.6064,0;.433,14.1064,0;.433,1.4821,0;-.433,1.9821,0;9,9.1603,0;9,8.1603,0;4,6.4282,0;4,7.4282,0;2.933,9.7763,0;2.067,9.2763,0;2.067,6.3122,0;2.933,5.8122,0;4,8.1603,0;4,9.1603,0;1.25,.433,0;9.5,10.3923,0;-.25,-1.299,0;-1,-.866,0;11.75,9.9593,0;11.75,9.0933,0;7.5,3.9282,0;6.5,3.9282,0;-.933,14.4724,0;-.067,14.9724,0;-1,.866,0;10.25,8.2272,0;1.25,-.433,0;10.25,10.8253,0;7,3.4282,0;-.75,15.1554,0;
Duplicates	CHEMBL5187831_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187831_s0_p7.sdf