CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06694_p7 (6009)

Formula C₁₆H₂₅N₂

MW 245.39

InChIKey HUCJFAOMUPXHDK-RUPZGTGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.1237

PSA 35.88

MR 87.6074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.65348

PM7_Total_Energy_ev -2669.74563

PM7_Electronic_Energy_ev -20658.22933

PM7_Dipole_Debye 12.72846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.199

PM7_LUMO_Energy_ev -4.103

PM7_COSMO_Area_square_ang 300.17

PM7_COSMO_Volue_cubic_ang 341.26

PM7_Electron_Affinity_ev 4.103

PM7_Ionization_Energy_ev 12.199

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -8.151

PM7_Electronigativity_ev 8.151

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 8.206373641304348

OPENEYE_Name 2-[(4-~{tert}-butyl-2,6-dimethyl-phenyl)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium

SMILES c1c(cc(c(c1C)CC2=[NH+]CCN2)C)C(C)(C)C

Canonical_SMILES Cc1cc(cc(c1CC1=[NH]CCN1)C)C(C)(C)C

InChI 1/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)/p+1/fC16H25N2/h17-18H/q+1

InChI_3D 1S/C16H25N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9,17-18H,6-7,10H2,1-5H3

AuxInfo 1/1/N:10,11,12,13,14,8,9,1,2,15,4,5,3,6,7,16,17,18/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s8;s4;s5;;;;s6s7;s3s12s13s14;d7s8;s7s9;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s17;/rC:4.9225,1.2076,0;4.3885,2.8584,0;5.1289,2.1861,0;3.9661,.8983,0;3.4321,2.5491,0;3.216,1.5674,0;1.3131,.9519,0;;-.3065,.9519,0;3.7597,-.0802,0;2.6918,3.2214,0;5.7726,3.4453,0;6.3881,1.5424,0;7.0318,2.8016,0;2.2646,1.2597,0;6.0803,2.4939,0;1.0014,0,0;.5007,1.5426,0;5.2941,.8731,0;4.4938,3.3472,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.249,-.1834,0;3.6566,-.5695,0;3.2705,.0229,0;3.028,3.5915,0;2.3557,2.8512,0;2.3217,3.5575,0;5.2968,3.2915,0;6.2483,3.5992,0;5.6187,3.9211,0;6.8638,1.6963,0;5.9123,1.3885,0;6.542,1.0667,0;6.8779,3.2774,0;7.1857,2.3259,0;7.5075,2.9555,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;1.2948,-.4048,0;

Duplicates DB06694_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p7.sdf

Formula	C₁₆H₂₅N₂
MW	245.39
InChIKey	HUCJFAOMUPXHDK-RUPZGTGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.1237
PSA	35.88
MR	87.6074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.65348
PM7_Total_Energy_ev	-2669.74563
PM7_Electronic_Energy_ev	-20658.22933
PM7_Dipole_Debye	12.72846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.199
PM7_LUMO_Energy_ev	-4.103
PM7_COSMO_Area_square_ang	300.17
PM7_COSMO_Volue_cubic_ang	341.26
PM7_Electron_Affinity_ev	4.103
PM7_Ionization_Energy_ev	12.199
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-8.151
PM7_Electronigativity_ev	8.151
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	8.206373641304348
OPENEYE_Name	2-[(4-~{tert}-butyl-2,6-dimethyl-phenyl)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1c(cc(c(c1C)CC2=[NH+]CCN2)C)C(C)(C)C
Canonical_SMILES	Cc1cc(cc(c1CC1=[NH]CCN1)C)C(C)(C)C
InChI	1/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)/p+1/fC16H25N2/h17-18H/q+1
InChI_3D	1S/C16H25N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9,17-18H,6-7,10H2,1-5H3
AuxInfo	1/1/N:10,11,12,13,14,8,9,1,2,15,4,5,3,6,7,16,17,18/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s8;s4;s5;;;;s6s7;s3s12s13s14;d7s8;s7s9;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s17;/rC:4.9225,1.2076,0;4.3885,2.8584,0;5.1289,2.1861,0;3.9661,.8983,0;3.4321,2.5491,0;3.216,1.5674,0;1.3131,.9519,0;;-.3065,.9519,0;3.7597,-.0802,0;2.6918,3.2214,0;5.7726,3.4453,0;6.3881,1.5424,0;7.0318,2.8016,0;2.2646,1.2597,0;6.0803,2.4939,0;1.0014,0,0;.5007,1.5426,0;5.2941,.8731,0;4.4938,3.3472,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.249,-.1834,0;3.6566,-.5695,0;3.2705,.0229,0;3.028,3.5915,0;2.3557,2.8512,0;2.3217,3.5575,0;5.2968,3.2915,0;6.2483,3.5992,0;5.6187,3.9211,0;6.8638,1.6963,0;5.9123,1.3885,0;6.542,1.0667,0;6.8779,3.2774,0;7.1857,2.3259,0;7.5075,2.9555,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;1.2948,-.4048,0;
Duplicates	DB06694_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p7.sdf