CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3044_p7 (990)

Formula C₁₇H₂₂N

MW 240.37

InChIKey YXKTVDFXDRQTKV-UJMHRXHINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 2.3325

PSA 4.44

MR 79.2767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.46161

PM7_Total_Energy_ev -2564.60004

PM7_Electronic_Energy_ev -18736.01171

PM7_Dipole_Debye 4.56537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.389

PM7_LUMO_Energy_ev -3.903

PM7_COSMO_Area_square_ang 295.49

PM7_COSMO_Volue_cubic_ang 337.8

PM7_Electron_Affinity_ev 3.903

PM7_Ionization_Energy_ev 12.389

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -8.146

PM7_Electronigativity_ev 8.146

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 7.819622436954985

OPENEYE_Name (~{S})-benzyl-methyl-[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)CC(C)[NH+](C)Cc2ccccc2

Canonical_SMILES C[N@H+]([C@H](Cc1ccccc1)C)Cc1ccccc1

InChI 1/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1/fC17H22N/h18H/q+1

InChI_3D 1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,15,16,17,11,12,18/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13s15;s14s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-5.0104,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-4.5129,3.1429,0;-4.5129,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5077,3.1429,0;-3.5077,4.8779,0;0,2.0104,0;-3,4.0104,0;1,4.0104,0;-1,5.0104,0;0,3.0104,0;-2,4.0104,0;0,4.0104,0;-1,4.0104,0;0,-.5,0;-5.5104,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7635,2.7102,0;-4.7635,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.259,2.7092,0;-3.259,5.3116,0;1,3.5104,0;1,4.5104,0;1.5,4.0104,0;-1.5,5.0104,0;-.5,5.0104,0;-1,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-2,3.5104,0;-2,4.5104,0;0,4.5104,0;-1,3.5104,0;

Duplicates ChEBI3044_p7;ChEBI59169_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p7.sdf

Formula	C₁₇H₂₂N
MW	240.37
InChIKey	YXKTVDFXDRQTKV-UJMHRXHINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	2.3325
PSA	4.44
MR	79.2767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.46161
PM7_Total_Energy_ev	-2564.60004
PM7_Electronic_Energy_ev	-18736.01171
PM7_Dipole_Debye	4.56537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.389
PM7_LUMO_Energy_ev	-3.903
PM7_COSMO_Area_square_ang	295.49
PM7_COSMO_Volue_cubic_ang	337.8
PM7_Electron_Affinity_ev	3.903
PM7_Ionization_Energy_ev	12.389
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-8.146
PM7_Electronigativity_ev	8.146
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	7.819622436954985
OPENEYE_Name	(~{S})-benzyl-methyl-[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C)[NH+](C)Cc2ccccc2
Canonical_SMILES	C[N@H+]([C@H](Cc1ccccc1)C)Cc1ccccc1
InChI	1/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1/fC17H22N/h18H/q+1
InChI_3D	1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,15,16,17,11,12,18/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13s15;s14s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-5.0104,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-4.5129,3.1429,0;-4.5129,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5077,3.1429,0;-3.5077,4.8779,0;0,2.0104,0;-3,4.0104,0;1,4.0104,0;-1,5.0104,0;0,3.0104,0;-2,4.0104,0;0,4.0104,0;-1,4.0104,0;0,-.5,0;-5.5104,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7635,2.7102,0;-4.7635,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.259,2.7092,0;-3.259,5.3116,0;1,3.5104,0;1,4.5104,0;1.5,4.0104,0;-1.5,5.0104,0;-.5,5.0104,0;-1,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-2,3.5104,0;-2,4.5104,0;0,4.5104,0;-1,3.5104,0;
Duplicates	ChEBI3044_p7;ChEBI59169_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p7.sdf