CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108992_s0_p7 (9631)

Formula C₁₈H₂₀N

MW 250.36

InChIKey SBROCGLNCOMPMN-RNSOMUQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 2.4769

PSA 16.61

MR 80.0794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.8357

PM7_Total_Energy_ev -2660.29436

PM7_Electronic_Energy_ev -20771.61095

PM7_Dipole_Debye 14.67268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.869

PM7_LUMO_Energy_ev -3.838

PM7_COSMO_Area_square_ang 281.16

PM7_COSMO_Volue_cubic_ang 325.76

PM7_Electron_Affinity_ev 3.838

PM7_Ionization_Energy_ev 11.869

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -7.8535

PM7_Electronigativity_ev 7.8535

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 7.6799230793176445

OPENEYE_Name methyl-[[(15~{S})-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]ammonium

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3)C[NH2+]C

Canonical_SMILES C[NH2+]C[C@H]1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3

InChI 1/C18H19N/c1-19-11-12-10-17-13-6-2-4-8-15(13)18(12)16-9-5-3-7-14(16)17/h2-9,12,17-19H,10-11H2,1H3/p+1/fC18H20N/h19H/q+1

InChI_3D 1S/C18H19N/c1-19-11-12-10-17-13-6-2-4-8-15(13)18(12)16-9-5-3-7-14(16)17/h2-9,12,17-19H,10-11H2,1H3/p+1/t12-,17-,18+/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,13,18,16,9,10,11,12,14,15,19/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10s13;s11s12;s13s15;;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;3.6356,-.6944,0;3.6356,2.1119,0;4.4159,1.3678,0;5.8921,3.9795,0;4.908,2.2384,0;5.4,3.1089,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8981,1.2357,0;5.4568,4.2255,0;6.3274,3.7334,0;6.1382,4.4147,0;4.4727,2.4844,0;5.3432,1.9923,0;5.8353,2.8629,0;4.9648,3.3549,0;

Duplicates CHEMBL108992_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p7.sdf

Formula	C₁₈H₂₀N
MW	250.36
InChIKey	SBROCGLNCOMPMN-RNSOMUQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	2.4769
PSA	16.61
MR	80.0794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.8357
PM7_Total_Energy_ev	-2660.29436
PM7_Electronic_Energy_ev	-20771.61095
PM7_Dipole_Debye	14.67268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.869
PM7_LUMO_Energy_ev	-3.838
PM7_COSMO_Area_square_ang	281.16
PM7_COSMO_Volue_cubic_ang	325.76
PM7_Electron_Affinity_ev	3.838
PM7_Ionization_Energy_ev	11.869
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-7.8535
PM7_Electronigativity_ev	7.8535
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	7.6799230793176445
OPENEYE_Name	methyl-[[(15~{S})-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]ammonium
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3)C[NH2+]C
Canonical_SMILES	C[NH2+]C[C@H]1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3
InChI	1/C18H19N/c1-19-11-12-10-17-13-6-2-4-8-15(13)18(12)16-9-5-3-7-14(16)17/h2-9,12,17-19H,10-11H2,1H3/p+1/fC18H20N/h19H/q+1
InChI_3D	1S/C18H19N/c1-19-11-12-10-17-13-6-2-4-8-15(13)18(12)16-9-5-3-7-14(16)17/h2-9,12,17-19H,10-11H2,1H3/p+1/t12-,17-,18+/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,13,18,16,9,10,11,12,14,15,19/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10s13;s11s12;s13s15;;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.3877,-.0354,0;3.6356,-.6944,0;3.6356,2.1119,0;4.4159,1.3678,0;5.8921,3.9795,0;4.908,2.2384,0;5.4,3.1089,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;4.8749,.0769,0;4.6155,-.4805,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8981,1.2357,0;5.4568,4.2255,0;6.3274,3.7334,0;6.1382,4.4147,0;4.4727,2.4844,0;5.3432,1.9923,0;5.8353,2.8629,0;4.9648,3.3549,0;
Duplicates	CHEMBL108992_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p7.sdf