CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188761_p7 (2530759)

Formula C₂₁H₃₁N₂

MW 311.49

InChIKey OWYULDKKDBUJER-XOXJLVRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 3.9488

PSA 21.54

MR 100.673

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.92972

PM7_Total_Energy_ev -3364.82198

PM7_Electronic_Energy_ev -28661.7802

PM7_Dipole_Debye 6.60543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.668

PM7_LUMO_Energy_ev -3.632

PM7_COSMO_Area_square_ang 374.02

PM7_COSMO_Volue_cubic_ang 433.28

PM7_Electron_Affinity_ev 3.632

PM7_Ionization_Energy_ev 11.668

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -7.65

PM7_Electronigativity_ev 7.65

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 7.28254106520657

OPENEYE_Name benzyl-[[1-(cyclohexylmethyl)-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium

SMILES c1ccc(cc1)C[NH2+]Cc2cc(n(c2C)CC3CCCCC3)C

Canonical_SMILES Cc1cc(c(n1CC1CCCCC1)C)C[NH2+]Cc1ccccc1

InChI 1/C21H30N2/c1-17-13-21(15-22-14-19-9-5-3-6-10-19)18(2)23(17)16-20-11-7-4-8-12-20/h3,5-6,9-10,13,20,22H,4,7-8,11-12,14-16H2,1-2H3/p+1/fC21H31N2/h22H/q+1

InChI_3D 1S/C21H30N2/c1-17-13-21(15-22-14-19-9-5-3-6-10-19)18(2)23(17)16-20-11-7-4-8-12-20/h3,5-6,9-10,13,20,22H,4,7-8,11-12,14-16H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,11,2,3,12,13,4,5,14,15,6,19,20,21,9,10,7,16,8,23,22/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s11;s11;s12;s13;s14s15;s9;s10;s7;s8;s16;s9s10s21;s19s20;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.7895,5.8321,0;2.1339,4.8932,0;.8053,6.009,0;1.4874,4.1235,0;.1588,5.2393,0;.4966,4.2926,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.7619,-2.4292,0;1.5883,-.8097,0;.4993,2.5426,0;.5008,1.5426,0;2.1751,-1.6195,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;1.7902,6.3321,0;2.2819,5.9192,0;2.5665,5.1439,0;2.4555,4.5104,0;.3726,6.2596,0;.9774,6.4785,0;1.9208,3.8741,0;1.318,3.653,0;-.2753,4.9912,0;-.1617,5.6231,0;.004,4.207,0;-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;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;.9993,2.5434,0;-.0007,2.5418,0;1.7703,-1.9129,0;2.58,-1.326,0;

Duplicates CHEMBL5188761_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p7.sdf

Formula	C₂₁H₃₁N₂
MW	311.49
InChIKey	OWYULDKKDBUJER-XOXJLVRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	3.9488
PSA	21.54
MR	100.673
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.92972
PM7_Total_Energy_ev	-3364.82198
PM7_Electronic_Energy_ev	-28661.7802
PM7_Dipole_Debye	6.60543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.668
PM7_LUMO_Energy_ev	-3.632
PM7_COSMO_Area_square_ang	374.02
PM7_COSMO_Volue_cubic_ang	433.28
PM7_Electron_Affinity_ev	3.632
PM7_Ionization_Energy_ev	11.668
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-7.65
PM7_Electronigativity_ev	7.65
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	7.28254106520657
OPENEYE_Name	benzyl-[[1-(cyclohexylmethyl)-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]Cc2cc(n(c2C)CC3CCCCC3)C
Canonical_SMILES	Cc1cc(c(n1CC1CCCCC1)C)C[NH2+]Cc1ccccc1
InChI	1/C21H30N2/c1-17-13-21(15-22-14-19-9-5-3-6-10-19)18(2)23(17)16-20-11-7-4-8-12-20/h3,5-6,9-10,13,20,22H,4,7-8,11-12,14-16H2,1-2H3/p+1/fC21H31N2/h22H/q+1
InChI_3D	1S/C21H30N2/c1-17-13-21(15-22-14-19-9-5-3-6-10-19)18(2)23(17)16-20-11-7-4-8-12-20/h3,5-6,9-10,13,20,22H,4,7-8,11-12,14-16H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,11,2,3,12,13,4,5,14,15,6,19,20,21,9,10,7,16,8,23,22/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s11;s11;s12;s13;s14s15;s9;s10;s7;s8;s16;s9s10s21;s19s20;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.7895,5.8321,0;2.1339,4.8932,0;.8053,6.009,0;1.4874,4.1235,0;.1588,5.2393,0;.4966,4.2926,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.7619,-2.4292,0;1.5883,-.8097,0;.4993,2.5426,0;.5008,1.5426,0;2.1751,-1.6195,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;1.7902,6.3321,0;2.2819,5.9192,0;2.5665,5.1439,0;2.4555,4.5104,0;.3726,6.2596,0;.9774,6.4785,0;1.9208,3.8741,0;1.318,3.653,0;-.2753,4.9912,0;-.1617,5.6231,0;.004,4.207,0;-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;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;.9993,2.5434,0;-.0007,2.5418,0;1.7703,-1.9129,0;2.58,-1.326,0;
Duplicates	CHEMBL5188761_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188761_p7.sdf