CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31900_m1 (9880)

Formula C₁₇H₂₂N₂OS

MW 302.43

InChIKey VWOIKFDZQQLJBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.6618

PSA 52.35

MR 91.219

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.40082

PM7_Total_Energy_ev -3228.42427

PM7_Electronic_Energy_ev -24366.97595

PM7_Dipole_Debye 4.89476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 346.26

PM7_COSMO_Volue_cubic_ang 392.56

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.2085

PM7_Electronigativity_ev 4.2085

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 2.2721580821039127

OPENEYE_Name 1-[(~{E})-2-methylsulfanyl-1-(2-pentoxyphenyl)vinyl]imidazole

SMILES c1ccc(c(c1)C(=CSC)n2ccnc2)OCCCCC

Canonical_SMILES CCCCCOc1ccccc1/C(=CSC)/n1cncc1

InChI 1/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3

InChI_3D 1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+

AuxInfo 1/0/N:12,13,14,15,1,2,16,3,4,5,6,17,10,7,8,11,9,18,19,20,21/rA:43nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8w10;;;s12;s14;s15;s16;s5d7;s6s7s11;s9s17;s10s13;s1;s2;s3;s4;s5;s6;s7;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-2.1027,3.0334,0;-2.1101,4.0334,0;-1.2359,2.5348,0;-1.2418,4.5399,0;;-.3065,.9519,0;1.3131,.9519,0;-.3676,3.0413,0;-.3662,4.0464,0;1.3644,3.0439,0;.4992,2.5426,0;.4752,9.5502,0;3.0965,3.0466,0;.4797,8.5503,0;.4841,7.5503,0;.4886,6.5503,0;.4931,5.5503,0;1.0014,0,0;.5007,1.5426,0;.4976,4.5503,0;2.2312,2.5452,0;-2.5346,2.7815,0;-2.5446,4.2809,0;-1.2344,2.0348,0;-1.2456,5.0399,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.3637,3.5439,0;-.0248,9.548,0;.9752,9.5525,0;.4729,10.0502,0;3.3471,2.6139,0;2.8458,3.4792,0;3.5291,3.2972,0;.9797,8.5525,0;-.0203,8.548,0;.9841,7.5525,0;-.0158,7.548,0;.9886,6.5525,0;-.0114,6.548,0;.9931,5.5525,0;-.0069,5.548,0;

Duplicates ChEBI31900_m1;ChEBI135281;ChEBI141384_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31900_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31900_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31900_m1.sdf

Formula	C₁₇H₂₂N₂OS
MW	302.43
InChIKey	VWOIKFDZQQLJBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.6618
PSA	52.35
MR	91.219
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.40082
PM7_Total_Energy_ev	-3228.42427
PM7_Electronic_Energy_ev	-24366.97595
PM7_Dipole_Debye	4.89476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	346.26
PM7_COSMO_Volue_cubic_ang	392.56
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.2085
PM7_Electronigativity_ev	4.2085
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	2.2721580821039127
OPENEYE_Name	1-[(~{E})-2-methylsulfanyl-1-(2-pentoxyphenyl)vinyl]imidazole
SMILES	c1ccc(c(c1)C(=CSC)n2ccnc2)OCCCCC
Canonical_SMILES	CCCCCOc1ccccc1/C(=CSC)/n1cncc1
InChI	1/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3
InChI_3D	1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+
AuxInfo	1/0/N:12,13,14,15,1,2,16,3,4,5,6,17,10,7,8,11,9,18,19,20,21/rA:43nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;;s8w10;;;s12;s14;s15;s16;s5d7;s6s7s11;s9s17;s10s13;s1;s2;s3;s4;s5;s6;s7;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-2.1027,3.0334,0;-2.1101,4.0334,0;-1.2359,2.5348,0;-1.2418,4.5399,0;;-.3065,.9519,0;1.3131,.9519,0;-.3676,3.0413,0;-.3662,4.0464,0;1.3644,3.0439,0;.4992,2.5426,0;.4752,9.5502,0;3.0965,3.0466,0;.4797,8.5503,0;.4841,7.5503,0;.4886,6.5503,0;.4931,5.5503,0;1.0014,0,0;.5007,1.5426,0;.4976,4.5503,0;2.2312,2.5452,0;-2.5346,2.7815,0;-2.5446,4.2809,0;-1.2344,2.0348,0;-1.2456,5.0399,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.3637,3.5439,0;-.0248,9.548,0;.9752,9.5525,0;.4729,10.0502,0;3.3471,2.6139,0;2.8458,3.4792,0;3.5291,3.2972,0;.9797,8.5525,0;-.0203,8.548,0;.9841,7.5525,0;-.0158,7.548,0;.9886,6.5525,0;-.0114,6.548,0;.9931,5.5525,0;-.0069,5.548,0;
Duplicates	ChEBI31900_m1;ChEBI135281;ChEBI141384_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31900_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31900_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31900_m1.sdf