CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100024_p0 (23)

Formula C₁₈H₃₉N₇O₂

MW 385.55

InChIKey PMTUBGWVDQXVMX-YDBXFXKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 2.3862

PSA 151.86

MR 109.347

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.31431

PM7_Total_Energy_ev -4632.55791

PM7_Electronic_Energy_ev -41832.06246

PM7_Dipole_Debye 7.05583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev 1.134

PM7_COSMO_Area_square_ang 429.55

PM7_COSMO_Volue_cubic_ang 530.01

PM7_Electron_Affinity_ev -1.134

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 9.98

PM7_Global_Hardness_ev 4.99

PM7_Global_Softness_ev 0.20040080160320642

PM7_Chemical_Potential_ev -3.856

PM7_Electronigativity_ev 3.856

PM7_Back_Donation_Energy_ev -1.2475

PM7_Electrophilicity_ev 1.4898533066132265

OPENEYE_Name ~{N}'-[4-(3-aminopropylamino)butyl]-~{N}-(6-guanidinohexyl)-~{N}'-methyl-propanediamide

SMILES C(=O)(CC(=O)N(C)CCCCNCCCN)NCCCCCCN=C(N)N

Canonical_SMILES NCCCNCCCCN(C(=O)CC(=O)NCCCCCCN=C(N)N)C

InChI 1/C18H39N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)/f/h23H,20-21H2

InChI_3D 1S/C18H39N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)

AuxInfo 1/1/N:4,7,6,9,8,10,11,12,17,15,18,14,13,16,5,1,2,3,22,20,21,24,23,19,25,26,27/E:(20,21)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;;s10;;s8;s9;s10;s11;s12;s12;d3s13;s3;s3;s17;s1s14;s15s18;s2s4s16;d1;d2;s4;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;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;-1,-1.7321,0;-8,0,0;.5,-2.5981,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-2,-5.1962,0;-1.5,-4.3301,0;-2,-8.6603,0;-6.5,.866,0;-1.5,.866,0;-2.5,-6.0622,0;-1,-3.4641,0;-1.5,-9.5263,0;-2.5,-7.7942,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;-1,-10.3923,0;-.5,.866,0;-3,-6.9282,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;.5,-2.0981,0;.5,-3.0981,0;1,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-2.433,-8.9103,0;-1.567,-8.4103,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.067,-9.2763,0;-1.933,-9.7763,0;-2.933,-8.0442,0;-2.067,-7.5442,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;-.5,-10.3923,0;-1.25,-10.8253,0;-.25,1.299,0;-3.5,-6.9282,0;

Duplicates CHEMBL100024_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p0.sdf

Formula	C₁₈H₃₉N₇O₂
MW	385.55
InChIKey	PMTUBGWVDQXVMX-YDBXFXKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	2.3862
PSA	151.86
MR	109.347
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.31431
PM7_Total_Energy_ev	-4632.55791
PM7_Electronic_Energy_ev	-41832.06246
PM7_Dipole_Debye	7.05583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	1.134
PM7_COSMO_Area_square_ang	429.55
PM7_COSMO_Volue_cubic_ang	530.01
PM7_Electron_Affinity_ev	-1.134
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	9.98
PM7_Global_Hardness_ev	4.99
PM7_Global_Softness_ev	0.20040080160320642
PM7_Chemical_Potential_ev	-3.856
PM7_Electronigativity_ev	3.856
PM7_Back_Donation_Energy_ev	-1.2475
PM7_Electrophilicity_ev	1.4898533066132265
OPENEYE_Name	~{N}'-[4-(3-aminopropylamino)butyl]-~{N}-(6-guanidinohexyl)-~{N}'-methyl-propanediamide
SMILES	C(=O)(CC(=O)N(C)CCCCNCCCN)NCCCCCCN=C(N)N
Canonical_SMILES	NCCCNCCCCN(C(=O)CC(=O)NCCCCCCN=C(N)N)C
InChI	1/C18H39N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)/f/h23H,20-21H2
InChI_3D	1S/C18H39N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)
AuxInfo	1/1/N:4,7,6,9,8,10,11,12,17,15,18,14,13,16,5,1,2,3,22,20,21,24,23,19,25,26,27/E:(20,21)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;;s10;;s8;s9;s10;s11;s12;s12;d3s13;s3;s3;s17;s1s14;s15s18;s2s4s16;d1;d2;s4;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;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;-1,-1.7321,0;-8,0,0;.5,-2.5981,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-2,-5.1962,0;-1.5,-4.3301,0;-2,-8.6603,0;-6.5,.866,0;-1.5,.866,0;-2.5,-6.0622,0;-1,-3.4641,0;-1.5,-9.5263,0;-2.5,-7.7942,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;-1,-10.3923,0;-.5,.866,0;-3,-6.9282,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;.5,-2.0981,0;.5,-3.0981,0;1,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-2.433,-8.9103,0;-1.567,-8.4103,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.067,-9.2763,0;-1.933,-9.7763,0;-2.933,-8.0442,0;-2.067,-7.5442,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;-.5,-10.3923,0;-1.25,-10.8253,0;-.25,1.299,0;-3.5,-6.9282,0;
Duplicates	CHEMBL100024_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100024_p0.sdf