CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192061_p7 (2534424)

Formula C₂₁H₃₁N₂O

MW 327.49

InChIKey NARSPBJMEWPBOK-YVEZNJMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 3.8889

PSA 30.77

MR 102.753

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.13878

PM7_Total_Energy_ev -3659.96689

PM7_Electronic_Energy_ev -30225.69907

PM7_Dipole_Debye 9.18563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -3.069

PM7_COSMO_Area_square_ang 387.39

PM7_COSMO_Volue_cubic_ang 436.14

PM7_Electron_Affinity_ev 3.069

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -7.124

PM7_Electronigativity_ev 7.124

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 6.2578762022194825

OPENEYE_Name cyclohexyl-[[1-(4-ethoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium

SMILES c1cc(ccc1n2c(cc(c2C)C[NH2+]C3CCCCC3)C)OCC

Canonical_SMILES CCOc1ccc(cc1)n1c(C)cc(c1C)C[NH2+]C1CCCCC1

InChI 1/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3/p+1/fC21H31N2O/h22H/q+1

InChI_3D 1S/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3/p+1

AuxInfo 1/1/N:19,17,18,21,11,12,13,14,15,1,2,3,4,5,20,9,10,6,16,7,8,23,22,24/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s11;s11;s12;s13;s14s15;s9;s10;;s6;s19;s7s9s10;s16s20;s8s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;3.0554,-5.0415,0;2.2265,-4.4821,0;3.9569,-4.6086,0;2.2998,-3.4796,0;4.0302,-3.6061,0;3.202,-3.0365,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.2389,6.5503,0;1.5883,-.8097,0;-.3721,6.0517,0;.5008,1.5426,0;2.1751,-1.6195,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;3.3476,-5.4472,0;2.7073,-5.4004,0;2.0226,-4.9386,0;1.7416,-4.3601,0;4.4544,-4.5584,0;4.0923,-5.0899,0;1.8025,-3.5312,0;2.1616,-2.999,0;4.2368,-3.1508,0;4.5147,-3.7295,0;3.5512,-2.6786,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.4882,6.117,0;-.9896,6.9837,0;-1.6723,6.7997,0;1.9932,-.5163,0;1.1834,-1.1031,0;-.6215,5.6183,0;-.1228,6.4851,0;1.7703,-1.9129,0;2.58,-1.326,0;

Duplicates CHEMBL5192061_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p7.sdf

Formula	C₂₁H₃₁N₂O
MW	327.49
InChIKey	NARSPBJMEWPBOK-YVEZNJMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	3.8889
PSA	30.77
MR	102.753
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.13878
PM7_Total_Energy_ev	-3659.96689
PM7_Electronic_Energy_ev	-30225.69907
PM7_Dipole_Debye	9.18563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-3.069
PM7_COSMO_Area_square_ang	387.39
PM7_COSMO_Volue_cubic_ang	436.14
PM7_Electron_Affinity_ev	3.069
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-7.124
PM7_Electronigativity_ev	7.124
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	6.2578762022194825
OPENEYE_Name	cyclohexyl-[[1-(4-ethoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium
SMILES	c1cc(ccc1n2c(cc(c2C)C[NH2+]C3CCCCC3)C)OCC
Canonical_SMILES	CCOc1ccc(cc1)n1c(C)cc(c1C)C[NH2+]C1CCCCC1
InChI	1/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3/p+1/fC21H31N2O/h22H/q+1
InChI_3D	1S/C21H30N2O/c1-4-24-21-12-10-20(11-13-21)23-16(2)14-18(17(23)3)15-22-19-8-6-5-7-9-19/h10-14,19,22H,4-9,15H2,1-3H3/p+1
AuxInfo	1/1/N:19,17,18,21,11,12,13,14,15,1,2,3,4,5,20,9,10,6,16,7,8,23,22,24/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s11;s11;s12;s13;s14s15;s9;s10;;s6;s19;s7s9s10;s16s20;s8s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;3.0554,-5.0415,0;2.2265,-4.4821,0;3.9569,-4.6086,0;2.2998,-3.4796,0;4.0302,-3.6061,0;3.202,-3.0365,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.2389,6.5503,0;1.5883,-.8097,0;-.3721,6.0517,0;.5008,1.5426,0;2.1751,-1.6195,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;3.3476,-5.4472,0;2.7073,-5.4004,0;2.0226,-4.9386,0;1.7416,-4.3601,0;4.4544,-4.5584,0;4.0923,-5.0899,0;1.8025,-3.5312,0;2.1616,-2.999,0;4.2368,-3.1508,0;4.5147,-3.7295,0;3.5512,-2.6786,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.4882,6.117,0;-.9896,6.9837,0;-1.6723,6.7997,0;1.9932,-.5163,0;1.1834,-1.1031,0;-.6215,5.6183,0;-.1228,6.4851,0;1.7703,-1.9129,0;2.58,-1.326,0;
Duplicates	CHEMBL5192061_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192061_p7.sdf