CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109870_s0_p7 (10640)

Formula C₁₈H₂₁N₂

MW 265.38

InChIKey CPLWNEHDSYQUBC-YURKQXDHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 4.1217

PSA 40.16

MR 86.0801

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.34581

PM7_Total_Energy_ev -2861.44547

PM7_Electronic_Energy_ev -22574.95571

PM7_Dipole_Debye 3.5515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.192

PM7_LUMO_Energy_ev -4.644

PM7_COSMO_Area_square_ang 293.95

PM7_COSMO_Volue_cubic_ang 331.04

PM7_Electron_Affinity_ev 4.644

PM7_Ionization_Energy_ev 12.192

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -8.418

PM7_Electronigativity_ev 8.418

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 9.388278219395866

OPENEYE_Name (1~{R},13~{R})-7,15-dimethyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

SMILES c1cc(cc2c1c(c3c([nH+]2)CC4C=C(CC3C4)C)N)C

Canonical_SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)[nH+]c2c(c1N)ccc(c2)C

InChI 1/C18H20N2/c1-10-3-4-14-15(7-10)20-16-9-12-5-11(2)6-13(8-12)17(16)18(14)19/h3-5,7,12-13H,6,8-9H2,1-2H3,(H2,19,20)/p+1/fC18H21N2/h20H,19H2/q+1

InChI_3D 1S/C18H20N2/c1-10-3-4-14-15(7-10)20-16-9-12-5-11(2)6-13(8-12)17(16)18(14)19/h3-5,7,12-13H,6,8-9H2,1-2H3,(H2,19,20)/p+1/t12-,13+/m1/s1

AuxInfo 1/1/N:17,18,2,1,10,13,3,14,12,6,11,16,15,4,7,9,5,8,20,19/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2d3;s3d4;s4d5;s5;;d10;s9;s11;;s5s13s14;s10s12s14;s6;s11;s7d9;s8;s1;s2;s3;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s19;/rC:1.5307,-.8746,0;.5124,-.8776,0;.5057,.8804,0;2.0287,.0079,0;3.5434,.8938,0;;1.5162,.8854,0;3.0463,.0116,0;3.0308,1.7704,0;5.5667,2.6422,0;6.0798,1.7577,0;3.5359,2.6518,0;5.5667,.8788,0;5.0616,1.7653,0;4.5668,.8942,0;4.5564,2.6518,0;-1,-.0035,0;7.0798,1.7563,0;2.0209,1.7647,0;3.932,-1.4977,0;1.7835,-1.306,0;.2641,-1.3116,0;.2542,1.3125,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;5.4451,2.0862,0;5.4455,1.445,0;4.5631,.3942,0;4.5588,3.1518,0;-.9982,-.5035,0;-1.0018,.4965,0;-1.5,-.0053,0;7.0791,1.2563,0;7.0805,2.2563,0;7.5798,1.7557,0;4.432,-1.4942,0;3.685,-1.9325,0;1.7691,2.1967,0;

Duplicates CHEMBL109870_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109870_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109870_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109870_s0_p7.sdf

Formula	C₁₈H₂₁N₂
MW	265.38
InChIKey	CPLWNEHDSYQUBC-YURKQXDHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	4.1217
PSA	40.16
MR	86.0801
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.34581
PM7_Total_Energy_ev	-2861.44547
PM7_Electronic_Energy_ev	-22574.95571
PM7_Dipole_Debye	3.5515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.192
PM7_LUMO_Energy_ev	-4.644
PM7_COSMO_Area_square_ang	293.95
PM7_COSMO_Volue_cubic_ang	331.04
PM7_Electron_Affinity_ev	4.644
PM7_Ionization_Energy_ev	12.192
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-8.418
PM7_Electronigativity_ev	8.418
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	9.388278219395866
OPENEYE_Name	(1~{R},13~{R})-7,15-dimethyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILES	c1cc(cc2c1c(c3c([nH+]2)CC4C=C(CC3C4)C)N)C
Canonical_SMILES	CC1=C[C@@H]2C[C@H](C1)c1c(C2)[nH+]c2c(c1N)ccc(c2)C
InChI	1/C18H20N2/c1-10-3-4-14-15(7-10)20-16-9-12-5-11(2)6-13(8-12)17(16)18(14)19/h3-5,7,12-13H,6,8-9H2,1-2H3,(H2,19,20)/p+1/fC18H21N2/h20H,19H2/q+1
InChI_3D	1S/C18H20N2/c1-10-3-4-14-15(7-10)20-16-9-12-5-11(2)6-13(8-12)17(16)18(14)19/h3-5,7,12-13H,6,8-9H2,1-2H3,(H2,19,20)/p+1/t12-,13+/m1/s1
AuxInfo	1/1/N:17,18,2,1,10,13,3,14,12,6,11,16,15,4,7,9,5,8,20,19/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2d3;s3d4;s4d5;s5;;d10;s9;s11;;s5s13s14;s10s12s14;s6;s11;s7d9;s8;s1;s2;s3;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s19;/rC:1.5307,-.8746,0;.5124,-.8776,0;.5057,.8804,0;2.0287,.0079,0;3.5434,.8938,0;;1.5162,.8854,0;3.0463,.0116,0;3.0308,1.7704,0;5.5667,2.6422,0;6.0798,1.7577,0;3.5359,2.6518,0;5.5667,.8788,0;5.0616,1.7653,0;4.5668,.8942,0;4.5564,2.6518,0;-1,-.0035,0;7.0798,1.7563,0;2.0209,1.7647,0;3.932,-1.4977,0;1.7835,-1.306,0;.2641,-1.3116,0;.2542,1.3125,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;5.4451,2.0862,0;5.4455,1.445,0;4.5631,.3942,0;4.5588,3.1518,0;-.9982,-.5035,0;-1.0018,.4965,0;-1.5,-.0053,0;7.0791,1.2563,0;7.0805,2.2563,0;7.5798,1.7557,0;4.432,-1.4942,0;3.685,-1.9325,0;1.7691,2.1967,0;
Duplicates	CHEMBL109870_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109870_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109870_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109870_s0_p7.sdf