CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101741 (1876)

Formula C₁₈H₁₅N

MW 245.32

InChIKey YJIGUJPBBIAGKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 4.5532

PSA 3.24

MR 82.585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.89203

PM7_Total_Energy_ev -2598.09069

PM7_Electronic_Energy_ev -18762.61907

PM7_Dipole_Debye 1.59815

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 272.48

PM7_COSMO_Volue_cubic_ang 305.98

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 3.196023374827109

OPENEYE_Name ~{N},~{N}-dimethylfluoranthen-3-amine

SMILES c1ccc-2c(c1)-c3cccc4c3c2ccc4N(C)C

Canonical_SMILES CN(c1ccc2c3c1cccc3c1c2cccc1)C

InChI 1/C18H15N/c1-19(2)17-11-10-15-13-7-4-3-6-12(13)14-8-5-9-16(17)18(14)15/h3-11H,1-2H3

InChI_3D 1S/C18H15N/c1-19(2)17-11-10-15-13-7-4-3-6-12(13)14-8-5-9-16(17)18(14)15/h3-11H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,5,6,7,4,8,9,14,15,12,13,10,16,11,19/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;s10;d7s11;s8d11;d5s12;d6s13s14;s9d10;;;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:;0,-1.0092,0;3.497,2.0198,0;4.3709,1.5064,0;.8746,.5018,0;.8746,-1.5166,0;2.6126,1.5205,0;4.3466,-1.511,0;5.2191,-1.0129,0;4.3507,.5,0;3.4837,-.0038,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;5.2212,-.0073,0;6.7425,1.863,0;7.6039,.3604,0;6.7394,.863,0;-.4327,.2506,0;-.4333,-1.2587,0;3.5013,2.5198,0;4.8073,1.7504,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;4.3449,-2.011,0;5.6512,-1.2644,0;6.2425,1.8646,0;7.2425,1.8615,0;6.744,2.363,0;7.3526,-.0719,0;7.8552,.7926,0;8.0362,.1091,0;

Duplicates CHEMBL101741

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101741.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101741.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101741.sdf

Formula	C₁₈H₁₅N
MW	245.32
InChIKey	YJIGUJPBBIAGKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	4.5532
PSA	3.24
MR	82.585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.89203
PM7_Total_Energy_ev	-2598.09069
PM7_Electronic_Energy_ev	-18762.61907
PM7_Dipole_Debye	1.59815
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	272.48
PM7_COSMO_Volue_cubic_ang	305.98
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	3.196023374827109
OPENEYE_Name	~{N},~{N}-dimethylfluoranthen-3-amine
SMILES	c1ccc-2c(c1)-c3cccc4c3c2ccc4N(C)C
Canonical_SMILES	CN(c1ccc2c3c1cccc3c1c2cccc1)C
InChI	1/C18H15N/c1-19(2)17-11-10-15-13-7-4-3-6-12(13)14-8-5-9-16(17)18(14)15/h3-11H,1-2H3
InChI_3D	1S/C18H15N/c1-19(2)17-11-10-15-13-7-4-3-6-12(13)14-8-5-9-16(17)18(14)15/h3-11H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,5,6,7,4,8,9,14,15,12,13,10,16,11,19/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;s10;d7s11;s8d11;d5s12;d6s13s14;s9d10;;;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:;0,-1.0092,0;3.497,2.0198,0;4.3709,1.5064,0;.8746,.5018,0;.8746,-1.5166,0;2.6126,1.5205,0;4.3466,-1.511,0;5.2191,-1.0129,0;4.3507,.5,0;3.4837,-.0038,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;5.2212,-.0073,0;6.7425,1.863,0;7.6039,.3604,0;6.7394,.863,0;-.4327,.2506,0;-.4333,-1.2587,0;3.5013,2.5198,0;4.8073,1.7504,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;4.3449,-2.011,0;5.6512,-1.2644,0;6.2425,1.8646,0;7.2425,1.8615,0;6.744,2.363,0;7.3526,-.0719,0;7.8552,.7926,0;8.0362,.1091,0;
Duplicates	CHEMBL101741
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101741.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101741.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101741.sdf