CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100990_p0 (1046)

Formula C₁₈H₃₉N₇O₃

MW 401.55

InChIKey NDJWYUMTMUNCBE-SZSIQTRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 20

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP 2.6061

PSA 161.09

MR 110.821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.64934

PM7_Total_Energy_ev -4927.38642

PM7_Electronic_Energy_ev -39508.52455

PM7_Dipole_Debye 3.19244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev 0.708

PM7_COSMO_Area_square_ang 503.52

PM7_COSMO_Volue_cubic_ang 529.19

PM7_Electron_Affinity_ev -0.708

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 9.521

PM7_Global_Hardness_ev 4.7605

PM7_Global_Softness_ev 0.2100619682806428

PM7_Chemical_Potential_ev -4.0525

PM7_Electronigativity_ev 4.0525

PM7_Back_Donation_Energy_ev -1.190125

PM7_Electrophilicity_ev 1.724898251234114

OPENEYE_Name [2-[6-guanidinohexyl(methyl)amino]-2-oxo-ethyl] ~{N}-[4-(3-aminopropylamino)butyl]carbamate

SMILES C(=O)(COC(=O)NCCCCNCCCN)N(C)CCCCCCN=C(N)N

Canonical_SMILES NCCCNCCCCNC(=O)OCC(=O)N(CCCCCCN=C(N)N)C

InChI 1/C18H39N7O3/c1-25(14-7-3-2-4-12-23-17(20)21)16(26)15-28-18(27)24-13-6-5-10-22-11-8-9-19/h22H,2-15,19H2,1H3,(H,24,27)(H4,20,21,23)/f/h24H,20-21H2

InChI_3D 1S/C18H39N7O3/c1-25(14-7-3-2-4-12-23-17(20)21)16(26)15-28-18(27)24-13-6-5-10-22-11-8-9-19/h22H,2-15,19H2,1H3,(H,24,27)(H4,20,21,23)

AuxInfo 1/1/N:4,6,7,8,11,10,9,12,17,15,18,13,14,16,5,1,2,3,22,20,21,24,19,23,25,26,27,28/E:(20,21)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s7;;s10;;s8;s10;s11;s9;s12;s12;d2s13;s2;s2;s17;s3s14;s15s18;s1s4s16;d1;d3;s3s5;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:;2.5,7.7942,0;-.5,-2.5981,0;-1.5,.866,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;2,5.1962,0;.5,2.5981,0;0,-5.1962,0;.5,-6.0622,0;3.5,-7.7942,0;2.5,6.0622,0;-.5,-4.3301,0;1,-6.9282,0;0,1.7321,0;4.5,-7.7942,0;2.5,-7.7942,0;3,6.9282,0;3,8.6603,0;1.5,7.7942,0;5.5,-7.7942,0;-1,-3.4641,0;1.5,-7.7942,0;-.5,.866,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.067,-1.116,0;-.933,-.616,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;2.433,4.9462,0;1.567,5.4462,0;.933,2.3481,0;.067,2.8481,0;-.433,-5.4462,0;.433,-4.9462,0;.933,-5.8122,0;.067,-6.3122,0;3.5,-8.2942,0;3.5,-7.2942,0;2.933,5.8122,0;2.067,6.3122,0;-.933,-4.5801,0;-.067,-4.0801,0;1.433,-6.6782,0;.567,-7.1782,0;.433,1.4821,0;-.433,1.9821,0;4.5,-7.2942,0;4.5,-8.2942,0;2.5,-8.2942,0;2.5,-7.2942,0;3.5,8.6603,0;2.75,9.0933,0;1.25,8.2272,0;1.25,7.3612,0;5.75,-7.3612,0;5.75,-8.2272,0;-1.5,-3.4641,0;1.25,-8.2272,0;

Duplicates CHEMBL100990_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p0.sdf

Formula	C₁₈H₃₉N₇O₃
MW	401.55
InChIKey	NDJWYUMTMUNCBE-SZSIQTRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	20
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	2.6061
PSA	161.09
MR	110.821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.64934
PM7_Total_Energy_ev	-4927.38642
PM7_Electronic_Energy_ev	-39508.52455
PM7_Dipole_Debye	3.19244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	0.708
PM7_COSMO_Area_square_ang	503.52
PM7_COSMO_Volue_cubic_ang	529.19
PM7_Electron_Affinity_ev	-0.708
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	9.521
PM7_Global_Hardness_ev	4.7605
PM7_Global_Softness_ev	0.2100619682806428
PM7_Chemical_Potential_ev	-4.0525
PM7_Electronigativity_ev	4.0525
PM7_Back_Donation_Energy_ev	-1.190125
PM7_Electrophilicity_ev	1.724898251234114
OPENEYE_Name	[2-[6-guanidinohexyl(methyl)amino]-2-oxo-ethyl] ~{N}-[4-(3-aminopropylamino)butyl]carbamate
SMILES	C(=O)(COC(=O)NCCCCNCCCN)N(C)CCCCCCN=C(N)N
Canonical_SMILES	NCCCNCCCCNC(=O)OCC(=O)N(CCCCCCN=C(N)N)C
InChI	1/C18H39N7O3/c1-25(14-7-3-2-4-12-23-17(20)21)16(26)15-28-18(27)24-13-6-5-10-22-11-8-9-19/h22H,2-15,19H2,1H3,(H,24,27)(H4,20,21,23)/f/h24H,20-21H2
InChI_3D	1S/C18H39N7O3/c1-25(14-7-3-2-4-12-23-17(20)21)16(26)15-28-18(27)24-13-6-5-10-22-11-8-9-19/h22H,2-15,19H2,1H3,(H,24,27)(H4,20,21,23)
AuxInfo	1/1/N:4,6,7,8,11,10,9,12,17,15,18,13,14,16,5,1,2,3,22,20,21,24,19,23,25,26,27,28/E:(20,21)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s7;;s10;;s8;s10;s11;s9;s12;s12;d2s13;s2;s2;s17;s3s14;s15s18;s1s4s16;d1;d3;s3s5;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:;2.5,7.7942,0;-.5,-2.5981,0;-1.5,.866,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;2,5.1962,0;.5,2.5981,0;0,-5.1962,0;.5,-6.0622,0;3.5,-7.7942,0;2.5,6.0622,0;-.5,-4.3301,0;1,-6.9282,0;0,1.7321,0;4.5,-7.7942,0;2.5,-7.7942,0;3,6.9282,0;3,8.6603,0;1.5,7.7942,0;5.5,-7.7942,0;-1,-3.4641,0;1.5,-7.7942,0;-.5,.866,0;1,0,0;.5,-2.5981,0;-1,-1.7321,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.067,-1.116,0;-.933,-.616,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;2.433,4.9462,0;1.567,5.4462,0;.933,2.3481,0;.067,2.8481,0;-.433,-5.4462,0;.433,-4.9462,0;.933,-5.8122,0;.067,-6.3122,0;3.5,-8.2942,0;3.5,-7.2942,0;2.933,5.8122,0;2.067,6.3122,0;-.933,-4.5801,0;-.067,-4.0801,0;1.433,-6.6782,0;.567,-7.1782,0;.433,1.4821,0;-.433,1.9821,0;4.5,-7.2942,0;4.5,-8.2942,0;2.5,-8.2942,0;2.5,-7.2942,0;3.5,8.6603,0;2.75,9.0933,0;1.25,8.2272,0;1.25,7.3612,0;5.75,-7.3612,0;5.75,-8.2272,0;-1.5,-3.4641,0;1.25,-8.2272,0;
Duplicates	CHEMBL100990_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100990_p0.sdf