CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193557_m1 (2536058)

Formula C₂₃H₃₅N₂

MW 339.54

InChIKey VLBZRSVUKXAGEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.93

logP 6.7111

PSA 9.86

MR 112.16

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.88397

PM7_Total_Energy_ev -3663.95718

PM7_Electronic_Energy_ev -33349.43925

PM7_Dipole_Debye 13.18293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.072

PM7_LUMO_Energy_ev -3.984

PM7_COSMO_Area_square_ang 394.14

PM7_COSMO_Volue_cubic_ang 500.43

PM7_Electron_Affinity_ev 3.984

PM7_Ionization_Energy_ev 12.072

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -8.028

PM7_Electronigativity_ev 8.028

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 7.968445103857567

OPENEYE_Name 1-decyl-2-methyl-3-[(4-vinylphenyl)methyl]imidazol-3-ium

SMILES c1cc(ccc1C=C)C[n+]2ccn(c2C)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCn1ccn(c1C)Cc1ccc(cc1)C=C

InChI 1/C23H35N2/c1-4-6-7-8-9-10-11-12-17-24-18-19-25(21(24)3)20-23-15-13-22(5-2)14-16-23/h5,13-16,18-19H,2,4,6-12,17,20H2,1,3H3/q+1

InChI_3D 1S/C23H35N2/c1-4-6-7-8-9-10-11-12-17-24-18-19-25(21(24)3)20-23-15-13-22(5-2)14-16-23/h5,13-16,18-19H,2,4,6-12,17,20H2,1,3H3

AuxInfo 1/0/N:13,10,12,15,11,16,17,18,19,20,21,22,1,2,3,4,23,5,6,14,9,7,8,24,25/E:(13,14)(15,16)/CRV:25+1/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7d10;s9;;s8;s13;s15;s16;s17;s18;s19;s20;s21;s22;s5s9s23;s6d9s14;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;.4946,5.553,0;.4976,3.5426,0;1.3131,.9519,0;-.3737,7.0517,0;.493,6.553,0;2.2646,1.2597,0;6.87,-8.0969,0;.4992,2.5426,0;6.2831,-7.2872,0;5.6963,-6.4775,0;5.1094,-5.6678,0;4.5226,-4.8581,0;3.9357,-4.0484,0;3.3488,-3.2388,0;2.762,-2.4291,0;2.1751,-1.6194,0;1.5883,-.8097,0;1.0014,0,0;.5007,1.5426,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;-.8064,6.801,0;-.3745,7.5517,0;.9257,6.8037,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;7.2748,-7.8035,0;6.4652,-8.3903,0;7.1634,-8.5017,0;.9992,2.5434,0;-.0008,2.5418,0;5.8783,-7.5806,0;6.688,-6.9938,0;5.2914,-6.7709,0;6.1011,-6.1841,0;4.7046,-5.9612,0;5.5143,-5.3744,0;4.1177,-5.1516,0;4.9274,-4.5647,0;3.5309,-4.3419,0;4.3405,-3.755,0;2.944,-3.5322,0;3.7537,-2.9453,0;2.3571,-2.7225,0;3.1668,-2.1356,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;

Duplicates CHEMBL5193557_m1;CHEMBL5222464

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193557_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193557_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193557_m1.sdf

Formula	C₂₃H₃₅N₂
MW	339.54
InChIKey	VLBZRSVUKXAGEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.93
logP	6.7111
PSA	9.86
MR	112.16
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.88397
PM7_Total_Energy_ev	-3663.95718
PM7_Electronic_Energy_ev	-33349.43925
PM7_Dipole_Debye	13.18293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.072
PM7_LUMO_Energy_ev	-3.984
PM7_COSMO_Area_square_ang	394.14
PM7_COSMO_Volue_cubic_ang	500.43
PM7_Electron_Affinity_ev	3.984
PM7_Ionization_Energy_ev	12.072
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-8.028
PM7_Electronigativity_ev	8.028
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	7.968445103857567
OPENEYE_Name	1-decyl-2-methyl-3-[(4-vinylphenyl)methyl]imidazol-3-ium
SMILES	c1cc(ccc1C=C)C[n+]2ccn(c2C)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCn1ccn(c1C)Cc1ccc(cc1)C=C
InChI	1/C23H35N2/c1-4-6-7-8-9-10-11-12-17-24-18-19-25(21(24)3)20-23-15-13-22(5-2)14-16-23/h5,13-16,18-19H,2,4,6-12,17,20H2,1,3H3/q+1
InChI_3D	1S/C23H35N2/c1-4-6-7-8-9-10-11-12-17-24-18-19-25(21(24)3)20-23-15-13-22(5-2)14-16-23/h5,13-16,18-19H,2,4,6-12,17,20H2,1,3H3
AuxInfo	1/0/N:13,10,12,15,11,16,17,18,19,20,21,22,1,2,3,4,23,5,6,14,9,7,8,24,25/E:(13,14)(15,16)/CRV:25+1/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7d10;s9;;s8;s13;s15;s16;s17;s18;s19;s20;s21;s22;s5s9s23;s6d9s14;s1;s2;s3;s4;s5;s6;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;.4946,5.553,0;.4976,3.5426,0;1.3131,.9519,0;-.3737,7.0517,0;.493,6.553,0;2.2646,1.2597,0;6.87,-8.0969,0;.4992,2.5426,0;6.2831,-7.2872,0;5.6963,-6.4775,0;5.1094,-5.6678,0;4.5226,-4.8581,0;3.9357,-4.0484,0;3.3488,-3.2388,0;2.762,-2.4291,0;2.1751,-1.6194,0;1.5883,-.8097,0;1.0014,0,0;.5007,1.5426,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;-.8064,6.801,0;-.3745,7.5517,0;.9257,6.8037,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;7.2748,-7.8035,0;6.4652,-8.3903,0;7.1634,-8.5017,0;.9992,2.5434,0;-.0008,2.5418,0;5.8783,-7.5806,0;6.688,-6.9938,0;5.2914,-6.7709,0;6.1011,-6.1841,0;4.7046,-5.9612,0;5.5143,-5.3744,0;4.1177,-5.1516,0;4.9274,-4.5647,0;3.5309,-4.3419,0;4.3405,-3.755,0;2.944,-3.5322,0;3.7537,-2.9453,0;2.3571,-2.7225,0;3.1668,-2.1356,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;
Duplicates	CHEMBL5193557_m1;CHEMBL5222464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193557_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193557_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193557_m1.sdf