CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34602_p7 (11104)

Formula C₂₁H₂₅N₂

MW 305.44

InChIKey MMGAVKCAGQCFHS-PBFCBRNMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 4.9947

PSA 28.78

MR 99.3047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.80264

PM7_Total_Energy_ev -3282.75151

PM7_Electronic_Energy_ev -27048.2854

PM7_Dipole_Debye 4.78173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.132

PM7_LUMO_Energy_ev -4.425

PM7_COSMO_Area_square_ang 357.18

PM7_COSMO_Volue_cubic_ang 407.71

PM7_Electron_Affinity_ev 4.425

PM7_Ionization_Energy_ev 12.132

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -8.2785

PM7_Electronigativity_ev 8.2785

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 8.892378649279875

OPENEYE_Name (~{Z})-(1-benzyl-4-quinolylidene)-pentyl-ammonium

SMILES c1ccc(cc1)Cn2c3ccccc3c(=[NH+]CCCCC)cc2

Canonical_SMILES CCCCC/[NH]=c1/ccn(c2c1cccc2)Cc1ccccc1

InChI 1/C21H24N2/c1-2-3-9-15-22-20-14-16-23(17-18-10-5-4-6-11-18)21-13-8-7-12-19(20)21/h4-8,10-14,16H,2-3,9,15,17H2,1H3/p+1/fC21H25N2/h22H/q+1

InChI_3D 1S/C21H25N2/c1-2-3-9-15-22-20-14-16-23(17-18-10-5-4-6-11-18)21-13-8-7-12-19(20)21/h4-8,10-14,16,22H,2-3,9,15,17H2,1H3/b22-20-

AuxInfo 1/1/N:16,18,19,1,3,4,2,5,20,7,8,6,9,13,21,14,17,11,10,15,12,22,23/E:(5,6)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;;s11;s16;s18;s19;s20;w15s21;s12s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:2.6242,5.5229,0;;3.4902,5.0229,0;1.7552,5.0279,0;0,1.0089,0;.8707,-.4993,0;3.4873,4.0177,0;1.7523,4.0227,0;.8707,1.5185,0;1.7371,0,0;2.6183,3.5125,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;6.9144,-4.0294,0;2.6154,2.5125,0;6.0512,-3.5246,0;5.188,-3.0197,0;4.3248,-2.5149,0;3.4615,-2.0101,0;2.5983,-1.5053,0;2.6125,1.5125,0;2.6256,6.0229,0;-.4326,-.2506,0;3.9236,5.2722,0;1.3233,5.2798,0;-.4338,1.2576,0;.8712,-.9993,0;3.9203,3.7677,0;1.3178,3.7753,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;7.1669,-3.5978,0;6.662,-4.461,0;7.3461,-4.2818,0;3.1154,2.511,0;2.1154,2.514,0;5.7988,-3.9562,0;6.3036,-3.093,0;4.9356,-3.4514,0;5.4404,-2.5881,0;4.0724,-2.9465,0;4.5772,-2.0833,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;

Duplicates ChEBI34602_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34602_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34602_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34602_p7.sdf

Formula	C₂₁H₂₅N₂
MW	305.44
InChIKey	MMGAVKCAGQCFHS-PBFCBRNMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	4.9947
PSA	28.78
MR	99.3047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.80264
PM7_Total_Energy_ev	-3282.75151
PM7_Electronic_Energy_ev	-27048.2854
PM7_Dipole_Debye	4.78173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.132
PM7_LUMO_Energy_ev	-4.425
PM7_COSMO_Area_square_ang	357.18
PM7_COSMO_Volue_cubic_ang	407.71
PM7_Electron_Affinity_ev	4.425
PM7_Ionization_Energy_ev	12.132
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-8.2785
PM7_Electronigativity_ev	8.2785
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	8.892378649279875
OPENEYE_Name	(~{Z})-(1-benzyl-4-quinolylidene)-pentyl-ammonium
SMILES	c1ccc(cc1)Cn2c3ccccc3c(=[NH+]CCCCC)cc2
Canonical_SMILES	CCCCC/[NH]=c1/ccn(c2c1cccc2)Cc1ccccc1
InChI	1/C21H24N2/c1-2-3-9-15-22-20-14-16-23(17-18-10-5-4-6-11-18)21-13-8-7-12-19(20)21/h4-8,10-14,16H,2-3,9,15,17H2,1H3/p+1/fC21H25N2/h22H/q+1
InChI_3D	1S/C21H25N2/c1-2-3-9-15-22-20-14-16-23(17-18-10-5-4-6-11-18)21-13-8-7-12-19(20)21/h4-8,10-14,16,22H,2-3,9,15,17H2,1H3/b22-20-
AuxInfo	1/1/N:16,18,19,1,3,4,2,5,20,7,8,6,9,13,21,14,17,11,10,15,12,22,23/E:(5,6)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;;s11;s16;s18;s19;s20;w15s21;s12s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:2.6242,5.5229,0;;3.4902,5.0229,0;1.7552,5.0279,0;0,1.0089,0;.8707,-.4993,0;3.4873,4.0177,0;1.7523,4.0227,0;.8707,1.5185,0;1.7371,0,0;2.6183,3.5125,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;6.9144,-4.0294,0;2.6154,2.5125,0;6.0512,-3.5246,0;5.188,-3.0197,0;4.3248,-2.5149,0;3.4615,-2.0101,0;2.5983,-1.5053,0;2.6125,1.5125,0;2.6256,6.0229,0;-.4326,-.2506,0;3.9236,5.2722,0;1.3233,5.2798,0;-.4338,1.2576,0;.8712,-.9993,0;3.9203,3.7677,0;1.3178,3.7753,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;7.1669,-3.5978,0;6.662,-4.461,0;7.3461,-4.2818,0;3.1154,2.511,0;2.1154,2.514,0;5.7988,-3.9562,0;6.3036,-3.093,0;4.9356,-3.4514,0;5.4404,-2.5881,0;4.0724,-2.9465,0;4.5772,-2.0833,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;
Duplicates	ChEBI34602_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34602_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34602_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34602_p7.sdf