CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111255_s0_p7 (12241)

Formula C₂₀H₂₅N₂

MW 293.43

InChIKey OYAZICUJFWDDIM-CPHLMUPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 4

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 3.78

logP 4.9836

PSA 40.16

MR 95.5351

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.83795

PM7_Total_Energy_ev -3161.05019

PM7_Electronic_Energy_ev -26545.10838

PM7_Dipole_Debye 6.64106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.195

PM7_LUMO_Energy_ev -4.754

PM7_COSMO_Area_square_ang 325.84

PM7_COSMO_Volue_cubic_ang 381.14

PM7_Electron_Affinity_ev 4.754

PM7_Ionization_Energy_ev 12.195

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -8.4745

PM7_Electronigativity_ev 8.4745

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 9.651545524795054

OPENEYE_Name (1~{S},13~{S})-15-butyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine

SMILES c1ccc2c(c1)c(c3c([nH+]2)CC4C=C(CC3C4)CCCC)N

Canonical_SMILES CCCCC1=C[C@H]2C[C@@H](C1)c1c(C2)[nH+]c2c(c1N)cccc2

InChI 1/C20H24N2/c1-2-3-6-13-9-14-11-15(10-13)19-18(12-14)22-17-8-5-4-7-16(17)20(19)21/h4-5,7-9,14-15H,2-3,6,10-12H2,1H3,(H2,21,22)/p+1/fC20H25N2/h22H,21H2/q+1

InChI_3D 1S/C20H24N2/c1-2-3-6-13-9-14-11-15(10-13)19-18(12-14)22-17-8-5-4-7-16(17)20(19)21/h4-5,7-9,14-15H,2-3,6,10-12H2,1H3,(H2,21,22)/p+1/t14-,15+/m0/s1

AuxInfo 1/1/N:17,19,20,1,2,18,3,4,10,13,14,12,11,16,15,5,7,9,6,8,22,21/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;;d10;s9;s11;;s6s13s14;s10s12s14;;s11;s17;s18s19;s7d9;s8;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s21;/rC:.5124,-.8776,0;;1.5307,-.8746,0;.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;10.0798,1.7522,0;7.0798,1.7563,0;9.0798,1.7536,0;8.0798,1.755,0;2.0209,1.7647,0;3.932,-1.4977,0;.2641,-1.3116,0;-.5,-.0018,0;1.7835,-1.306,0;.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;10.0791,1.2522,0;10.0805,2.2522,0;10.5798,1.7515,0;7.0791,1.2563,0;7.0805,2.2563,0;9.0805,2.2536,0;9.0791,1.2536,0;8.0791,1.255,0;8.0805,2.255,0;4.432,-1.4942,0;3.685,-1.9325,0;1.7691,2.1967,0;

Duplicates CHEMBL111255_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111255_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111255_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111255_s0_p7.sdf

Formula	C₂₀H₂₅N₂
MW	293.43
InChIKey	OYAZICUJFWDDIM-CPHLMUPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	4
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	3.78
logP	4.9836
PSA	40.16
MR	95.5351
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.83795
PM7_Total_Energy_ev	-3161.05019
PM7_Electronic_Energy_ev	-26545.10838
PM7_Dipole_Debye	6.64106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.195
PM7_LUMO_Energy_ev	-4.754
PM7_COSMO_Area_square_ang	325.84
PM7_COSMO_Volue_cubic_ang	381.14
PM7_Electron_Affinity_ev	4.754
PM7_Ionization_Energy_ev	12.195
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-8.4745
PM7_Electronigativity_ev	8.4745
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	9.651545524795054
OPENEYE_Name	(1~{S},13~{S})-15-butyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine
SMILES	c1ccc2c(c1)c(c3c([nH+]2)CC4C=C(CC3C4)CCCC)N
Canonical_SMILES	CCCCC1=C[C@H]2C[C@@H](C1)c1c(C2)[nH+]c2c(c1N)cccc2
InChI	1/C20H24N2/c1-2-3-6-13-9-14-11-15(10-13)19-18(12-14)22-17-8-5-4-7-16(17)20(19)21/h4-5,7-9,14-15H,2-3,6,10-12H2,1H3,(H2,21,22)/p+1/fC20H25N2/h22H,21H2/q+1
InChI_3D	1S/C20H24N2/c1-2-3-6-13-9-14-11-15(10-13)19-18(12-14)22-17-8-5-4-7-16(17)20(19)21/h4-5,7-9,14-15H,2-3,6,10-12H2,1H3,(H2,21,22)/p+1/t14-,15+/m0/s1
AuxInfo	1/1/N:17,19,20,1,2,18,3,4,10,13,14,12,11,16,15,5,7,9,6,8,22,21/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;;d10;s9;s11;;s6s13s14;s10s12s14;;s11;s17;s18s19;s7d9;s8;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s21;/rC:.5124,-.8776,0;;1.5307,-.8746,0;.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;10.0798,1.7522,0;7.0798,1.7563,0;9.0798,1.7536,0;8.0798,1.755,0;2.0209,1.7647,0;3.932,-1.4977,0;.2641,-1.3116,0;-.5,-.0018,0;1.7835,-1.306,0;.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;10.0791,1.2522,0;10.0805,2.2522,0;10.5798,1.7515,0;7.0791,1.2563,0;7.0805,2.2563,0;9.0805,2.2536,0;9.0791,1.2536,0;8.0791,1.255,0;8.0805,2.255,0;4.432,-1.4942,0;3.685,-1.9325,0;1.7691,2.1967,0;
Duplicates	CHEMBL111255_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111255_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111255_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111255_s0_p7.sdf