CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182703_p7 (97706)

Formula C₁₇H₂₂N₃

MW 268.38

InChIKey OMGIBPZQATWNBX-KHVPLUIXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 2.5404

PSA 45.29

MR 86.8191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.41421

PM7_Total_Energy_ev -2936.9548

PM7_Electronic_Energy_ev -22039.4474

PM7_Dipole_Debye 23.89517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.379

PM7_LUMO_Energy_ev -4.066

PM7_COSMO_Area_square_ang 321.09

PM7_COSMO_Volue_cubic_ang 349.27

PM7_Electron_Affinity_ev 4.066

PM7_Ionization_Energy_ev 10.379

PM7_Energy_Gap_ev 6.313

PM7_Global_Hardness_ev 3.1565

PM7_Global_Softness_ev 0.3168065895770632

PM7_Chemical_Potential_ev -7.2225

PM7_Electronigativity_ev 7.2225

PM7_Back_Donation_Energy_ev -0.789125

PM7_Electrophilicity_ev 8.26302966101695

OPENEYE_Name methyl-[4-(1-methyl-9~{H}-pyrido[3,4-b]indol-4-yl)butyl]ammonium

SMILES c1ccc2c(c1)c3c(cnc(c3[nH]2)C)CCCC[NH2+]C

Canonical_SMILES C[NH2+]CCCCc1cnc(c2c1c1ccccc1[nH]2)C

InChI 1/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3/p+1/fC17H22N3/h18H/q+1

InChI_3D 1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3/p+1

AuxInfo 1/1/N:12,13,1,2,15,16,14,3,4,17,5,11,8,6,9,7,10,20,18,19/F:m/rA:42nCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d5s7;d4s6;d7;s10;s11;;s8;s14;s15;s16;s5d11;s9s10;s13s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;3.3258,-.2052,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;1.4578,-5.907,0;3.0145,-1.1555,0;2.7031,-2.1058,0;2.3918,-3.0561,0;2.0804,-4.0064,0;4.6201,.9615,0;2.1552,2.0893,0;1.7691,-4.9567,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;.9826,-5.7513,0;1.9329,-6.0627,0;1.3021,-6.3821,0;3.4896,-1.3112,0;2.5393,-.9998,0;2.228,-1.9501,0;3.1783,-2.2615,0;1.9166,-2.9004,0;2.8669,-3.2118,0;1.6053,-3.8507,0;2.5556,-4.1621,0;2.1548,2.5893,0;2.2442,-5.1124,0;1.2939,-4.801,0;

Duplicates ChEBI182703_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p7.sdf

Formula	C₁₇H₂₂N₃
MW	268.38
InChIKey	OMGIBPZQATWNBX-KHVPLUIXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	2.5404
PSA	45.29
MR	86.8191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.41421
PM7_Total_Energy_ev	-2936.9548
PM7_Electronic_Energy_ev	-22039.4474
PM7_Dipole_Debye	23.89517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.379
PM7_LUMO_Energy_ev	-4.066
PM7_COSMO_Area_square_ang	321.09
PM7_COSMO_Volue_cubic_ang	349.27
PM7_Electron_Affinity_ev	4.066
PM7_Ionization_Energy_ev	10.379
PM7_Energy_Gap_ev	6.313
PM7_Global_Hardness_ev	3.1565
PM7_Global_Softness_ev	0.3168065895770632
PM7_Chemical_Potential_ev	-7.2225
PM7_Electronigativity_ev	7.2225
PM7_Back_Donation_Energy_ev	-0.789125
PM7_Electrophilicity_ev	8.26302966101695
OPENEYE_Name	methyl-[4-(1-methyl-9~{H}-pyrido[3,4-b]indol-4-yl)butyl]ammonium
SMILES	c1ccc2c(c1)c3c(cnc(c3[nH]2)C)CCCC[NH2+]C
Canonical_SMILES	C[NH2+]CCCCc1cnc(c2c1c1ccccc1[nH]2)C
InChI	1/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3/p+1/fC17H22N3/h18H/q+1
InChI_3D	1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,1,2,15,16,14,3,4,17,5,11,8,6,9,7,10,20,18,19/F:m/rA:42nCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d5s7;d4s6;d7;s10;s11;;s8;s14;s15;s16;s5d11;s9s10;s13s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;3.3258,-.2052,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;1.4578,-5.907,0;3.0145,-1.1555,0;2.7031,-2.1058,0;2.3918,-3.0561,0;2.0804,-4.0064,0;4.6201,.9615,0;2.1552,2.0893,0;1.7691,-4.9567,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.8099,0;4.7327,2.5016,0;4.4113,3.1314,0;.9826,-5.7513,0;1.9329,-6.0627,0;1.3021,-6.3821,0;3.4896,-1.3112,0;2.5393,-.9998,0;2.228,-1.9501,0;3.1783,-2.2615,0;1.9166,-2.9004,0;2.8669,-3.2118,0;1.6053,-3.8507,0;2.5556,-4.1621,0;2.1548,2.5893,0;2.2442,-5.1124,0;1.2939,-4.801,0;
Duplicates	ChEBI182703_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182703_p7.sdf