CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192693_p7 (2535114)

Formula C₃₃H₇₆N₆O

MW 573

InChIKey PHJKNNRMVSCGPE-MELUTUENNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 116

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 34

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.16

logP 4.0404

PSA 134.11

MR 182.986

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 569.68115

PM7_Total_Energy_ev -6462.76155

PM7_Electronic_Energy_ev -73283.12501

PM7_Dipole_Debye 3.56287

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.24

PM7_LUMO_Energy_ev -6.764

PM7_COSMO_Area_square_ang 753.71

PM7_COSMO_Volue_cubic_ang 860.41

PM7_Electron_Affinity_ev 6.764

PM7_Ionization_Energy_ev 14.24

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -10.502

PM7_Electronigativity_ev 10.502

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 14.752809523809523

OPENEYE_Name 8-[8-azaniumyloctyl-[bis(8-azaniumyloctyl)carbamoyl]amino]octylammonium

SMILES C(=O)(N(CCCCCCCC[NH3+])CCCCCCCC[NH3+])N(CCCCCCCC[NH3+])CCCCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCCCN(C(=O)N(CCCCCCCC[NH3+])CCCCCCCC[NH3+])CCCCCCCC[NH3+]

InChI 1/C33H72N6O/c34-25-17-9-1-5-13-21-29-38(30-22-14-6-2-10-18-26-35)33(40)39(31-23-15-7-3-11-19-27-36)32-24-16-8-4-12-20-28-37/h1-32,34-37H2/p+4/fC33H76N6O/h34-37H/q+4

InChI_3D 1S/C33H72N6O/c34-25-17-9-1-5-13-21-29-38(30-22-14-6-2-10-18-26-35)33(40)39(31-23-15-7-3-11-19-27-36)32-24-16-8-4-12-20-28-37/h1-32,34-37H2/p+4

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,1,34,35,36,37,38,39,40/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)(25,26,27,28)(29,30,31,32)(34,35,36,37)(38,39)/F:m/E:m/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1s30s31;s1s32s33;d1;s2;s2;s3;s3;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s34;s35;s36;s37;/rC:;2,-5.1962,0;-5.5,-.866,0;-2.5,3.866,0;2,5.1962,0;1.5,-4.3301,0;-4.5,-.866,0;-2.5,2.866,0;1.5,4.3301,0;2.5,-6.0622,0;-6.5,-.866,0;-2.5,4.866,0;2.5,6.0622,0;1,-3.4641,0;-3.5,-.866,0;-2.5,1.866,0;1,3.4641,0;3,-6.9282,0;-7.5,-.866,0;-2.5,5.866,0;3,6.9282,0;.5,-2.5981,0;-2.5,-.866,0;-2.5,.866,0;.5,2.5981,0;3.5,-7.7942,0;-8.5,-.866,0;-2.5,6.866,0;3.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;4,-8.6603,0;-9.5,-.866,0;-2.5,7.866,0;4,8.6603,0;-.5,-.866,0;-.5,.866,0;1,0,0;2.433,-4.9462,0;1.567,-5.4462,0;-5.5,-1.366,0;-5.5,-.366,0;-3,3.866,0;-2,3.866,0;1.567,5.4462,0;2.433,4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;-4.5,-.366,0;-4.5,-1.366,0;-2,2.866,0;-3,2.866,0;1.933,4.0801,0;1.067,4.5801,0;2.933,-5.8122,0;2.067,-6.3122,0;-6.5,-1.366,0;-6.5,-.366,0;-3,4.866,0;-2,4.866,0;2.067,6.3122,0;2.933,5.8122,0;.567,-3.7141,0;1.433,-3.2141,0;-3.5,-.366,0;-3.5,-1.366,0;-2,1.866,0;-3,1.866,0;1.433,3.2141,0;.567,3.7141,0;3.433,-6.6782,0;2.567,-7.1782,0;-7.5,-1.366,0;-7.5,-.366,0;-2,5.866,0;-3,5.866,0;2.567,7.1782,0;3.433,6.6782,0;.067,-2.8481,0;.933,-2.3481,0;-2.5,-.366,0;-2.5,-1.366,0;-2.5,.366,0;-3,.866,0;.933,2.3481,0;.067,2.8481,0;3.933,-7.5442,0;3.067,-8.0442,0;-8.5,-.366,0;-8.5,-1.366,0;-3,6.866,0;-2,6.866,0;3.067,8.0442,0;3.933,7.5442,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,-.366,0;-1.5,-1.366,0;-1.5,1.366,0;-1.5,.366,0;.433,1.4821,0;-.433,1.9821,0;4.433,-8.4103,0;3.567,-8.9103,0;-9.5,-.366,0;-9.5,-1.366,0;-3,7.866,0;-2,7.866,0;3.567,8.9103,0;4.433,8.4103,0;4.25,-9.0933,0;-10,-.866,0;-2.5,8.366,0;4.25,9.0933,0;

Duplicates CHEMBL5192693_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192693_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192693_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192693_p7.sdf

Formula	C₃₃H₇₆N₆O
MW	573
InChIKey	PHJKNNRMVSCGPE-MELUTUENNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	116
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	34
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.16
logP	4.0404
PSA	134.11
MR	182.986
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	569.68115
PM7_Total_Energy_ev	-6462.76155
PM7_Electronic_Energy_ev	-73283.12501
PM7_Dipole_Debye	3.56287
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.24
PM7_LUMO_Energy_ev	-6.764
PM7_COSMO_Area_square_ang	753.71
PM7_COSMO_Volue_cubic_ang	860.41
PM7_Electron_Affinity_ev	6.764
PM7_Ionization_Energy_ev	14.24
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-10.502
PM7_Electronigativity_ev	10.502
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	14.752809523809523
OPENEYE_Name	8-[8-azaniumyloctyl-[bis(8-azaniumyloctyl)carbamoyl]amino]octylammonium
SMILES	C(=O)(N(CCCCCCCC[NH3+])CCCCCCCC[NH3+])N(CCCCCCCC[NH3+])CCCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCCCN(C(=O)N(CCCCCCCC[NH3+])CCCCCCCC[NH3+])CCCCCCCC[NH3+]
InChI	1/C33H72N6O/c34-25-17-9-1-5-13-21-29-38(30-22-14-6-2-10-18-26-35)33(40)39(31-23-15-7-3-11-19-27-36)32-24-16-8-4-12-20-28-37/h1-32,34-37H2/p+4/fC33H76N6O/h34-37H/q+4
InChI_3D	1S/C33H72N6O/c34-25-17-9-1-5-13-21-29-38(30-22-14-6-2-10-18-26-35)33(40)39(31-23-15-7-3-11-19-27-36)32-24-16-8-4-12-20-28-37/h1-32,34-37H2/p+4
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,1,34,35,36,37,38,39,40/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)(25,26,27,28)(29,30,31,32)(34,35,36,37)(38,39)/F:m/E:m/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s4;s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1s30s31;s1s32s33;d1;s2;s2;s3;s3;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s34;s35;s36;s37;/rC:;2,-5.1962,0;-5.5,-.866,0;-2.5,3.866,0;2,5.1962,0;1.5,-4.3301,0;-4.5,-.866,0;-2.5,2.866,0;1.5,4.3301,0;2.5,-6.0622,0;-6.5,-.866,0;-2.5,4.866,0;2.5,6.0622,0;1,-3.4641,0;-3.5,-.866,0;-2.5,1.866,0;1,3.4641,0;3,-6.9282,0;-7.5,-.866,0;-2.5,5.866,0;3,6.9282,0;.5,-2.5981,0;-2.5,-.866,0;-2.5,.866,0;.5,2.5981,0;3.5,-7.7942,0;-8.5,-.866,0;-2.5,6.866,0;3.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;4,-8.6603,0;-9.5,-.866,0;-2.5,7.866,0;4,8.6603,0;-.5,-.866,0;-.5,.866,0;1,0,0;2.433,-4.9462,0;1.567,-5.4462,0;-5.5,-1.366,0;-5.5,-.366,0;-3,3.866,0;-2,3.866,0;1.567,5.4462,0;2.433,4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;-4.5,-.366,0;-4.5,-1.366,0;-2,2.866,0;-3,2.866,0;1.933,4.0801,0;1.067,4.5801,0;2.933,-5.8122,0;2.067,-6.3122,0;-6.5,-1.366,0;-6.5,-.366,0;-3,4.866,0;-2,4.866,0;2.067,6.3122,0;2.933,5.8122,0;.567,-3.7141,0;1.433,-3.2141,0;-3.5,-.366,0;-3.5,-1.366,0;-2,1.866,0;-3,1.866,0;1.433,3.2141,0;.567,3.7141,0;3.433,-6.6782,0;2.567,-7.1782,0;-7.5,-1.366,0;-7.5,-.366,0;-2,5.866,0;-3,5.866,0;2.567,7.1782,0;3.433,6.6782,0;.067,-2.8481,0;.933,-2.3481,0;-2.5,-.366,0;-2.5,-1.366,0;-2.5,.366,0;-3,.866,0;.933,2.3481,0;.067,2.8481,0;3.933,-7.5442,0;3.067,-8.0442,0;-8.5,-.366,0;-8.5,-1.366,0;-3,6.866,0;-2,6.866,0;3.067,8.0442,0;3.933,7.5442,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,-.366,0;-1.5,-1.366,0;-1.5,1.366,0;-1.5,.366,0;.433,1.4821,0;-.433,1.9821,0;4.433,-8.4103,0;3.567,-8.9103,0;-9.5,-.366,0;-9.5,-1.366,0;-3,7.866,0;-2,7.866,0;3.567,8.9103,0;4.433,8.4103,0;4.25,-9.0933,0;-10,-.866,0;-2.5,8.366,0;4.25,9.0933,0;
Duplicates	CHEMBL5192693_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192693_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192693_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192693_p7.sdf