CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12692_s0_p7 (10477)

Formula C₁₇H₄₀N₇O₃

MW 390.55

InChIKey IDINUJSAMVOPCM-RMAMOISXNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 10

HB_Donor 7

HB_Acceptor 3

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.24

logP -0.8667

PSA 186.75

MR 109.085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 368.89663

PM7_Total_Energy_ev -4795.74873

PM7_Electronic_Energy_ev -41480.20118

PM7_Dipole_Debye 13.22487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.895

PM7_LUMO_Energy_ev -7.279

PM7_COSMO_Area_square_ang 451.45

PM7_COSMO_Volue_cubic_ang 518.33

PM7_Electron_Affinity_ev 7.279

PM7_Ionization_Energy_ev 16.895

PM7_Energy_Gap_ev 9.616

PM7_Global_Hardness_ev 4.808

PM7_Global_Softness_ev 0.2079866888519135

PM7_Chemical_Potential_ev -12.087

PM7_Electronigativity_ev 12.087

PM7_Back_Donation_Energy_ev -1.202

PM7_Electrophilicity_ev 15.192966826123127

OPENEYE_Name 4-[[(2~{R})-2-[7-[[amino(azaniumylidene)methyl]amino]heptanoylamino]-2-hydroxy-acetyl]amino]butyl-(3-azaniumylpropyl)ammonium

SMILES C(=O)(CCCCCCNC(=[NH2+])N)NC(C(=O)NCCCC[NH2+]CCC[NH3+])O

Canonical_SMILES [NH3+]CCC[NH2+]CCCCNC(=O)[C@H](NC(=O)CCCCCCNC(=[NH2])N)O

InChI 1/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/p+3/fC17H40N7O3/h18,21-24H,19-20H2/q+3

InChI_3D 1S/C17H38N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,23,27H,1-13,18-20H2,(H,22,26)(H,24,25)/p+2/t16-/m1/s1

AuxInfo 1/1/N:6,7,5,8,10,9,11,4,15,14,16,12,13,1,2,17,3,20,18,19,24,21,23,22,25,26,27/E:(19,20)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCN+NN+NNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;;s9;;s9;s8;s10;s11;s11;s2;d3;s3;s15;s2s12;s1s17;s3s13;s14s16;d1;d2;s17;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;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s18;s20;s24;/rC:;-1.5,1.866,0;-3,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-2.366,4.366,0;-2.366,5.366,0;-2.366,9.366,0;-2.366,3.366,0;-3,-5.1962,0;-2.366,6.366,0;-2.366,10.366,0;-2.366,8.366,0;-1.5,.866,0;-3.5,-7.7942,0;-2,-6.9282,0;-2.366,11.366,0;-2.366,2.366,0;-.5,.866,0;-3.5,-6.0622,0;-2.366,7.366,0;1,0,0;-.634,2.366,0;-2.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.866,4.366,0;-2.866,4.366,0;-2.866,5.366,0;-1.866,5.366,0;-1.866,9.366,0;-2.866,9.366,0;-1.866,3.366,0;-2.866,3.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.866,6.366,0;-1.866,6.366,0;-2.866,10.366,0;-1.866,10.366,0;-1.866,8.366,0;-2.866,8.366,0;-1.5,.366,0;-4,-7.7942,0;-1.75,-7.3612,0;-1.75,-6.4952,0;-2.866,11.366,0;-1.866,11.366,0;-2.799,2.116,0;-.25,1.299,0;-4,-6.0622,0;-2.866,7.366,0;-2.75,.433,0;-3.25,-8.2272,0;-2.366,11.866,0;-1.866,7.366,0;

Duplicates DB12692_s0_p7;DB12991_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p7.sdf

Formula	C₁₇H₄₀N₇O₃
MW	390.55
InChIKey	IDINUJSAMVOPCM-RMAMOISXNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	10
HB_Donor	7
HB_Acceptor	3
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.24
logP	-0.8667
PSA	186.75
MR	109.085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	368.89663
PM7_Total_Energy_ev	-4795.74873
PM7_Electronic_Energy_ev	-41480.20118
PM7_Dipole_Debye	13.22487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.895
PM7_LUMO_Energy_ev	-7.279
PM7_COSMO_Area_square_ang	451.45
PM7_COSMO_Volue_cubic_ang	518.33
PM7_Electron_Affinity_ev	7.279
PM7_Ionization_Energy_ev	16.895
PM7_Energy_Gap_ev	9.616
PM7_Global_Hardness_ev	4.808
PM7_Global_Softness_ev	0.2079866888519135
PM7_Chemical_Potential_ev	-12.087
PM7_Electronigativity_ev	12.087
PM7_Back_Donation_Energy_ev	-1.202
PM7_Electrophilicity_ev	15.192966826123127
OPENEYE_Name	4-[[(2~{R})-2-[7-[[amino(azaniumylidene)methyl]amino]heptanoylamino]-2-hydroxy-acetyl]amino]butyl-(3-azaniumylpropyl)ammonium
SMILES	C(=O)(CCCCCCNC(=[NH2+])N)NC(C(=O)NCCCC[NH2+]CCC[NH3+])O
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCNC(=O)[C@H](NC(=O)CCCCCCNC(=[NH2])N)O
InChI	1/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/p+3/fC17H40N7O3/h18,21-24H,19-20H2/q+3
InChI_3D	1S/C17H38N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,23,27H,1-13,18-20H2,(H,22,26)(H,24,25)/p+2/t16-/m1/s1
AuxInfo	1/1/N:6,7,5,8,10,9,11,4,15,14,16,12,13,1,2,17,3,20,18,19,24,21,23,22,25,26,27/E:(19,20)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCN+NN+NNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;;s9;;s9;s8;s10;s11;s11;s2;d3;s3;s15;s2s12;s1s17;s3s13;s14s16;d1;d2;s17;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;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s18;s20;s24;/rC:;-1.5,1.866,0;-3,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-2.366,4.366,0;-2.366,5.366,0;-2.366,9.366,0;-2.366,3.366,0;-3,-5.1962,0;-2.366,6.366,0;-2.366,10.366,0;-2.366,8.366,0;-1.5,.866,0;-3.5,-7.7942,0;-2,-6.9282,0;-2.366,11.366,0;-2.366,2.366,0;-.5,.866,0;-3.5,-6.0622,0;-2.366,7.366,0;1,0,0;-.634,2.366,0;-2.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.866,4.366,0;-2.866,4.366,0;-2.866,5.366,0;-1.866,5.366,0;-1.866,9.366,0;-2.866,9.366,0;-1.866,3.366,0;-2.866,3.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.866,6.366,0;-1.866,6.366,0;-2.866,10.366,0;-1.866,10.366,0;-1.866,8.366,0;-2.866,8.366,0;-1.5,.366,0;-4,-7.7942,0;-1.75,-7.3612,0;-1.75,-6.4952,0;-2.866,11.366,0;-1.866,11.366,0;-2.799,2.116,0;-.25,1.299,0;-4,-6.0622,0;-2.866,7.366,0;-2.75,.433,0;-3.25,-8.2272,0;-2.366,11.866,0;-1.866,7.366,0;
Duplicates	DB12692_s0_p7;DB12991_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12692_s0_p7.sdf