CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189767_p7 (2531883)

Formula C₁₉H₂₉N₂

MW 285.45

InChIKey HNMALWBOPMYQNE-WHRHJDBANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 5.0386

PSA 20.23

MR 97.1534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.14528

PM7_Total_Energy_ev -3091.73473

PM7_Electronic_Energy_ev -23822.66134

PM7_Dipole_Debye 3.73656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.438

PM7_LUMO_Energy_ev -3.794

PM7_COSMO_Area_square_ang 361.44

PM7_COSMO_Volue_cubic_ang 389.12

PM7_Electron_Affinity_ev 3.794

PM7_Ionization_Energy_ev 11.438

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -7.616

PM7_Electronigativity_ev 7.616

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 7.588102564102564

OPENEYE_Name (2~{S})-2-octyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium

SMILES c1ccc2c(c1)c3c([nH]2)C[NH+](CC3)CCCCCCCC

Canonical_SMILES CCCCCCCC[N@H+]1CCc2c(C1)[nH]c1c2cccc1

InChI 1/C19H28N2/c1-2-3-4-5-6-9-13-21-14-12-17-16-10-7-8-11-18(16)20-19(17)15-21/h7-8,10-11,20H,2-6,9,12-15H2,1H3/p+1/fC19H29N2/h21H/q+1

InChI_3D 1S/C19H28N2/c1-2-3-4-5-6-9-13-21-14-12-17-16-10-7-8-11-18(16)20-19(17)15-21/h7-8,10-11,20H,2-6,9,12-15H2,1H3/p+1

AuxInfo 1/1/N:12,13,14,15,16,17,1,2,18,3,4,9,19,11,10,5,6,7,8,20,21/F:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;;s12;s13;s14;s15;s16;s17;s18;s7s8;s10s11s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;9.9959,7.8653,0;9.3816,7.0763,0;8.7672,6.2873,0;8.1528,5.4983,0;7.5384,4.7093,0;6.924,3.9203,0;6.3096,3.1313,0;5.6953,2.3423,0;2.1552,2.0893,0;4.6201,.9615,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;9.6014,8.1725,0;10.3904,7.5581,0;10.3031,8.2598,0;9.7761,6.7691,0;8.9871,7.3835,0;9.1617,5.9801,0;8.3727,6.5945,0;8.5473,5.1911,0;7.7583,5.8055,0;7.9329,4.4021,0;7.1439,5.0165,0;7.3185,3.6131,0;6.5295,4.2275,0;6.7042,2.8241,0;5.9151,3.4385,0;6.0898,2.0351,0;5.3008,2.6495,0;2.1548,2.5893,0;5.0619,.7274,0;

Duplicates CHEMBL5189767_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p7.sdf

Formula	C₁₉H₂₉N₂
MW	285.45
InChIKey	HNMALWBOPMYQNE-WHRHJDBANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	5.0386
PSA	20.23
MR	97.1534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.14528
PM7_Total_Energy_ev	-3091.73473
PM7_Electronic_Energy_ev	-23822.66134
PM7_Dipole_Debye	3.73656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.438
PM7_LUMO_Energy_ev	-3.794
PM7_COSMO_Area_square_ang	361.44
PM7_COSMO_Volue_cubic_ang	389.12
PM7_Electron_Affinity_ev	3.794
PM7_Ionization_Energy_ev	11.438
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-7.616
PM7_Electronigativity_ev	7.616
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	7.588102564102564
OPENEYE_Name	(2~{S})-2-octyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium
SMILES	c1ccc2c(c1)c3c([nH]2)C[NH+](CC3)CCCCCCCC
Canonical_SMILES	CCCCCCCC[N@H+]1CCc2c(C1)[nH]c1c2cccc1
InChI	1/C19H28N2/c1-2-3-4-5-6-9-13-21-14-12-17-16-10-7-8-11-18(16)20-19(17)15-21/h7-8,10-11,20H,2-6,9,12-15H2,1H3/p+1/fC19H29N2/h21H/q+1
InChI_3D	1S/C19H28N2/c1-2-3-4-5-6-9-13-21-14-12-17-16-10-7-8-11-18(16)20-19(17)15-21/h7-8,10-11,20H,2-6,9,12-15H2,1H3/p+1
AuxInfo	1/1/N:12,13,14,15,16,17,1,2,18,3,4,9,19,11,10,5,6,7,8,20,21/F:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;;s12;s13;s14;s15;s16;s17;s18;s7s8;s10s11s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;9.9959,7.8653,0;9.3816,7.0763,0;8.7672,6.2873,0;8.1528,5.4983,0;7.5384,4.7093,0;6.924,3.9203,0;6.3096,3.1313,0;5.6953,2.3423,0;2.1552,2.0893,0;4.6201,.9615,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;9.6014,8.1725,0;10.3904,7.5581,0;10.3031,8.2598,0;9.7761,6.7691,0;8.9871,7.3835,0;9.1617,5.9801,0;8.3727,6.5945,0;8.5473,5.1911,0;7.7583,5.8055,0;7.9329,4.4021,0;7.1439,5.0165,0;7.3185,3.6131,0;6.5295,4.2275,0;6.7042,2.8241,0;5.9151,3.4385,0;6.0898,2.0351,0;5.3008,2.6495,0;2.1548,2.5893,0;5.0619,.7274,0;
Duplicates	CHEMBL5189767_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189767_p7.sdf