CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108992_s0_p0 (9630)

Formula C₁₈H₁₉N

MW 249.35

InChIKey SBROCGLNCOMPMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.894

PSA 12.03

MR 78.8217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.73255

PM7_Total_Energy_ev -2653.13845

PM7_Electronic_Energy_ev -20399.84891

PM7_Dipole_Debye 2.66704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev 0.276

PM7_COSMO_Area_square_ang 278.7

PM7_COSMO_Volue_cubic_ang 322.28

PM7_Electron_Affinity_ev -0.276

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.0564436108422073

OPENEYE_Name ~{N}-methyl-1-[(15~{S})-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methanamine

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3)CNC

Canonical_SMILES CNC[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

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/t12-,17-,18+/m1/s1

AuxInfo 1/0/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)/rA:38cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/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;5.2612,4.6232,0;5.277,2.8913,0;5.7691,3.7618,0;-.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;5.6919,4.8772,0;4.8305,4.3693,0;5.0073,5.054,0;5.7123,2.6452,0;4.8417,3.1373,0;6.2691,3.7664,0;

Duplicates CHEMBL108992_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p0.sdf

Formula	C₁₈H₁₉N
MW	249.35
InChIKey	SBROCGLNCOMPMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.894
PSA	12.03
MR	78.8217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.73255
PM7_Total_Energy_ev	-2653.13845
PM7_Electronic_Energy_ev	-20399.84891
PM7_Dipole_Debye	2.66704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	0.276
PM7_COSMO_Area_square_ang	278.7
PM7_COSMO_Volue_cubic_ang	322.28
PM7_Electron_Affinity_ev	-0.276
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.0564436108422073
OPENEYE_Name	~{N}-methyl-1-[(15~{S})-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methanamine
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3)CNC
Canonical_SMILES	CNC[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
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/t12-,17-,18+/m1/s1
AuxInfo	1/0/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)/rA:38cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/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;5.2612,4.6232,0;5.277,2.8913,0;5.7691,3.7618,0;-.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;5.6919,4.8772,0;4.8305,4.3693,0;5.0073,5.054,0;5.7123,2.6452,0;4.8417,3.1373,0;6.2691,3.7664,0;
Duplicates	CHEMBL108992_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108992_s0_p0.sdf