CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6370_p7 (2776)

Formula C₁₈H₂₉N₆O

MW 345.47

InChIKey NRIGRKAXOLMTSK-ICNLJPCMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.0705

PSA 82.43

MR 105.282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.73354

PM7_Total_Energy_ev -4007.26391

PM7_Electronic_Energy_ev -36173.27088

PM7_Dipole_Debye 6.66091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.941

PM7_LUMO_Energy_ev -3.397

PM7_COSMO_Area_square_ang 344.64

PM7_COSMO_Volue_cubic_ang 439.19

PM7_Electron_Affinity_ev 3.397

PM7_Ionization_Energy_ev 10.941

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -7.169

PM7_Electronigativity_ev 7.169

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 6.812640641569459

OPENEYE_Name 1-methyl-~{N}5-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine

SMILES c1cc(cc(c1)OCCCNc2nc(nn2C)N)C[NH+]3CCCCC3

Canonical_SMILES Nc1nn(c(n1)NCCCOc1cccc(c1)C[NH+]1CCCCC1)C

InChI 1/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)/p+1/fC18H29N6O/h20,24H,19H2/q+1

InChI_3D 1S/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)/p+1

AuxInfo 1/1/N:14,9,10,11,1,16,2,3,17,12,13,18,4,15,5,6,7,8,23,24,19,20,21,22,25/E:(3,4)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;;s5;;s16;s16;s7d8;d7;s8s14s20;s12s13s15;s7;s8s17;s6s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s22;/rC:-2.074,5.822,0;-1.433,5.0544,0;-3.0638,5.647,0;-2.7616,3.9385,0;-1.7718,4.1135,0;-3.4127,4.7043,0;-9.3819,6.657,0;-7.9548,7.4188,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5329,9.1058,0;-1.1275,3.3488,0;-5.6838,6.0616,0;-6.3269,6.8273,0;-5.0406,5.2959,0;-8.39,6.5186,0;-9.5591,7.6428,0;-8.6727,8.1156,0;0,2.0104,0;-10.075,5.9362,0;-6.9701,7.593,0;-4.3974,4.5301,0;-1.9025,6.2917,0;-.9406,5.1415,0;-3.3843,6.0308,0;-2.931,3.468,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.0378,9.0359,0;-9.028,9.1756,0;-8.463,9.6009,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.0666,5.74,0;-5.3009,6.3832,0;-5.9441,7.1489,0;-6.7098,6.5057,0;-5.4234,4.9743,0;-4.6577,5.6175,0;-10.5604,6.0561,0;-9.9361,5.4559,0;-6.7993,8.0629,0;.3221,2.3928,0;

Duplicates ChEBI6370_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p7.sdf

Formula	C₁₈H₂₉N₆O
MW	345.47
InChIKey	NRIGRKAXOLMTSK-ICNLJPCMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.0705
PSA	82.43
MR	105.282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.73354
PM7_Total_Energy_ev	-4007.26391
PM7_Electronic_Energy_ev	-36173.27088
PM7_Dipole_Debye	6.66091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.941
PM7_LUMO_Energy_ev	-3.397
PM7_COSMO_Area_square_ang	344.64
PM7_COSMO_Volue_cubic_ang	439.19
PM7_Electron_Affinity_ev	3.397
PM7_Ionization_Energy_ev	10.941
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-7.169
PM7_Electronigativity_ev	7.169
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	6.812640641569459
OPENEYE_Name	1-methyl-~{N}5-[3-[3-(piperidin-1-ium-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine
SMILES	c1cc(cc(c1)OCCCNc2nc(nn2C)N)C[NH+]3CCCCC3
Canonical_SMILES	Nc1nn(c(n1)NCCCOc1cccc(c1)C[NH+]1CCCCC1)C
InChI	1/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)/p+1/fC18H29N6O/h20,24H,19H2/q+1
InChI_3D	1S/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)/p+1
AuxInfo	1/1/N:14,9,10,11,1,16,2,3,17,12,13,18,4,15,5,6,7,8,23,24,19,20,21,22,25/E:(3,4)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;;s5;;s16;s16;s7d8;d7;s8s14s20;s12s13s15;s7;s8s17;s6s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s22;/rC:-2.074,5.822,0;-1.433,5.0544,0;-3.0638,5.647,0;-2.7616,3.9385,0;-1.7718,4.1135,0;-3.4127,4.7043,0;-9.3819,6.657,0;-7.9548,7.4188,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5329,9.1058,0;-1.1275,3.3488,0;-5.6838,6.0616,0;-6.3269,6.8273,0;-5.0406,5.2959,0;-8.39,6.5186,0;-9.5591,7.6428,0;-8.6727,8.1156,0;0,2.0104,0;-10.075,5.9362,0;-6.9701,7.593,0;-4.3974,4.5301,0;-1.9025,6.2917,0;-.9406,5.1415,0;-3.3843,6.0308,0;-2.931,3.468,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-8.0378,9.0359,0;-9.028,9.1756,0;-8.463,9.6009,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.0666,5.74,0;-5.3009,6.3832,0;-5.9441,7.1489,0;-6.7098,6.5057,0;-5.4234,4.9743,0;-4.6577,5.6175,0;-10.5604,6.0561,0;-9.9361,5.4559,0;-6.7993,8.0629,0;.3221,2.3928,0;
Duplicates	ChEBI6370_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6370_p7.sdf