CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13597_s0_p7 (11366)

Formula C₆H₁₅N₅O

MW 173.22

InChIKey KJHOZAZQWVKILO-UUMZIAMLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP 0.3934

PSA 102.56

MR 51.3539

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 380.64925

PM7_Total_Energy_ev -2148.26794

PM7_Electronic_Energy_ev -12540.09679

PM7_Dipole_Debye 13.42777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.614

PM7_LUMO_Energy_ev -9.28

PM7_COSMO_Area_square_ang 204.79

PM7_COSMO_Volue_cubic_ang 208.26

PM7_Electron_Affinity_ev 9.28

PM7_Ionization_Energy_ev 16.614

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -12.947

PM7_Electronigativity_ev 12.947

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 22.85585069539133

OPENEYE_Name [[[amino(azaniumylidene)methyl]amino]-morpholino-methylene]ammonium

SMILES C(=[NH2+])(N1CCOCC1)NC(=[NH2+])N

Canonical_SMILES [NH2]=C(N1CCOCC1)NC(=[NH2])N

InChI 1/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)/p+2/fC6H15N5O/h10H,7-9H2/q+2

InChI_3D 1S/C6H15N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h10H,1-4,7-9H2

AuxInfo 1/1/N:3,4,5,6,2,1,8,10,7,11,9,12/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:27nCCCCCCN+N+NNNOHHHHHHHHHHHHHHH/rB:;;;s3;s4;d1;d2;s1s3s4;s2;s1s2;s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s7;s8;/rC:.8675,-1.4975,0;.0015,-2.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7335,-1.9975,0;.8675,-3.4975,0;.8675,-.4975,0;-.8645,-3.4975,0;.0015,-1.9975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.1665,-1.7475,0;.8675,-3.9975,0;-1.2976,-3.2475,0;-.8645,-3.9975,0;-.4315,-1.7475,0;1.7335,-2.4975,0;1.3005,-3.2475,0;

Duplicates DB13597_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13597_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13597_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13597_s0_p7.sdf

Formula	C₆H₁₅N₅O
MW	173.22
InChIKey	KJHOZAZQWVKILO-UUMZIAMLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	0.3934
PSA	102.56
MR	51.3539
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	380.64925
PM7_Total_Energy_ev	-2148.26794
PM7_Electronic_Energy_ev	-12540.09679
PM7_Dipole_Debye	13.42777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.614
PM7_LUMO_Energy_ev	-9.28
PM7_COSMO_Area_square_ang	204.79
PM7_COSMO_Volue_cubic_ang	208.26
PM7_Electron_Affinity_ev	9.28
PM7_Ionization_Energy_ev	16.614
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-12.947
PM7_Electronigativity_ev	12.947
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	22.85585069539133
OPENEYE_Name	[[[amino(azaniumylidene)methyl]amino]-morpholino-methylene]ammonium
SMILES	C(=[NH2+])(N1CCOCC1)NC(=[NH2+])N
Canonical_SMILES	[NH2]=C(N1CCOCC1)NC(=[NH2])N
InChI	1/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)/p+2/fC6H15N5O/h10H,7-9H2/q+2
InChI_3D	1S/C6H15N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h10H,1-4,7-9H2
AuxInfo	1/1/N:3,4,5,6,2,1,8,10,7,11,9,12/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:27nCCCCCCN+N+NNNOHHHHHHHHHHHHHHH/rB:;;;s3;s4;d1;d2;s1s3s4;s2;s1s2;s5s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s7;s8;/rC:.8675,-1.4975,0;.0015,-2.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7335,-1.9975,0;.8675,-3.4975,0;.8675,-.4975,0;-.8645,-3.4975,0;.0015,-1.9975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.1665,-1.7475,0;.8675,-3.9975,0;-1.2976,-3.2475,0;-.8645,-3.9975,0;-.4315,-1.7475,0;1.7335,-2.4975,0;1.3005,-3.2475,0;
Duplicates	DB13597_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13597_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13597_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13597_s0_p7.sdf