CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101367_s0_p7 (1447)

Formula C₁₈H₂₄N

MW 254.39

InChIKey OIVQZTSVUCKKLN-CNNRWRSHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 3.0348

PSA 27.64

MR 84.0541

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.82583

PM7_Total_Energy_ev -2714.89476

PM7_Electronic_Energy_ev -19614.55032

PM7_Dipole_Debye 27.39701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.996

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 326.92

PM7_COSMO_Volue_cubic_ang 356.98

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 10.996

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -7.341

PM7_Electronigativity_ev 7.341

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 7.37213146374829

OPENEYE_Name [(1~{S})-1-methyl-2-[4-(3-phenylpropyl)phenyl]ethyl]ammonium

SMILES c1ccc(cc1)CCCc2ccc(cc2)CC(C)[NH3+]

Canonical_SMILES C[C@@H](Cc1ccc(cc1)CCCc1ccccc1)[NH3+]

InChI 1/C18H23N/c1-15(19)14-18-12-10-17(11-13-18)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,15H,5,8-9,14,19H2,1H3/p+1/fC18H24N/h19H/q+1

InChI_3D 1S/C18H23N/c1-15(19)14-18-12-10-17(11-13-18)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,15H,5,8-9,14,19H2,1H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,1,2,3,17,4,5,14,15,6,7,8,9,16,18,10,11,12,19/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11;s12;s14s15;s13s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4975,3.8779,0;-3.4975,2.1429,0;-4.5027,3.8779,0;-4.5027,2.1429,0;0,2.0104,0;-3,3.0104,0;-5.0104,3.0104,0;-8.0104,3.0104,0;0,3.0104,0;-2,3.0104,0;-6.0104,3.0104,0;-1,3.0104,0;-7.0104,3.0104,0;-7.0104,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2469,4.3105,0;-3.2469,1.7102,0;-4.7514,4.3116,0;-4.7514,1.7092,0;-8.0104,3.5104,0;-8.0104,2.5104,0;-8.5104,3.0104,0;0,3.5104,0;.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;-6.0104,3.5104,0;-6.0104,2.5104,0;-1,2.5104,0;-1,3.5104,0;-7.0104,3.5104,0;-7.5104,2.0104,0;-6.5104,2.0104,0;-7.0104,1.5104,0;

Duplicates CHEMBL101367_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p7.sdf

Formula	C₁₈H₂₄N
MW	254.39
InChIKey	OIVQZTSVUCKKLN-CNNRWRSHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	3.0348
PSA	27.64
MR	84.0541
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.82583
PM7_Total_Energy_ev	-2714.89476
PM7_Electronic_Energy_ev	-19614.55032
PM7_Dipole_Debye	27.39701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.996
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	326.92
PM7_COSMO_Volue_cubic_ang	356.98
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	10.996
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-7.341
PM7_Electronigativity_ev	7.341
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	7.37213146374829
OPENEYE_Name	[(1~{S})-1-methyl-2-[4-(3-phenylpropyl)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CCCc2ccc(cc2)CC(C)[NH3+]
Canonical_SMILES	C[C@@H](Cc1ccc(cc1)CCCc1ccccc1)[NH3+]
InChI	1/C18H23N/c1-15(19)14-18-12-10-17(11-13-18)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,15H,5,8-9,14,19H2,1H3/p+1/fC18H24N/h19H/q+1
InChI_3D	1S/C18H23N/c1-15(19)14-18-12-10-17(11-13-18)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,15H,5,8-9,14,19H2,1H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,1,2,3,17,4,5,14,15,6,7,8,9,16,18,10,11,12,19/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11;s12;s14s15;s13s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4975,3.8779,0;-3.4975,2.1429,0;-4.5027,3.8779,0;-4.5027,2.1429,0;0,2.0104,0;-3,3.0104,0;-5.0104,3.0104,0;-8.0104,3.0104,0;0,3.0104,0;-2,3.0104,0;-6.0104,3.0104,0;-1,3.0104,0;-7.0104,3.0104,0;-7.0104,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2469,4.3105,0;-3.2469,1.7102,0;-4.7514,4.3116,0;-4.7514,1.7092,0;-8.0104,3.5104,0;-8.0104,2.5104,0;-8.5104,3.0104,0;0,3.5104,0;.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;-6.0104,3.5104,0;-6.0104,2.5104,0;-1,2.5104,0;-1,3.5104,0;-7.0104,3.5104,0;-7.5104,2.0104,0;-6.5104,2.0104,0;-7.0104,1.5104,0;
Duplicates	CHEMBL101367_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p7.sdf