CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194004_p7 (2536566)

Formula C₂₁H₃₁N₂

MW 311.49

InChIKey RPWIWZUCZHNOEH-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 5

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 5.34

logP 4.0462

PSA 21.54

MR 101.227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.38615

PM7_Total_Energy_ev -3365.02664

PM7_Electronic_Energy_ev -28199.25538

PM7_Dipole_Debye 5.45517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.61

PM7_LUMO_Energy_ev -3.177

PM7_COSMO_Area_square_ang 375.17

PM7_COSMO_Volue_cubic_ang 425.8

PM7_Electron_Affinity_ev 3.177

PM7_Ionization_Energy_ev 11.61

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -7.3935

PM7_Electronigativity_ev 7.3935

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 6.482134738527215

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

SMILES c1cc(ccc1C)n2c(cc(c2C)C[NH2+]CC3CCCCC3)C

Canonical_SMILES Cc1c(cc(n1c1ccc(cc1)C)C)C[NH2+]CC1CCCCC1

InChI 1/C21H30N2/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)15-22-14-19-7-5-4-6-8-19/h9-13,19,22H,4-8,14-15H2,1-3H3/p+1/fC21H31N2/h22H/q+1

InChI_3D 1S/C21H30N2/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)15-22-14-19-7-5-4-6-8-19/h9-13,19,22H,4-8,14-15H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,11,12,13,14,15,1,2,3,4,5,21,20,6,9,10,16,7,8,23,22/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5;d7;;s11;s11;s12;s13;s14s15;s6;s9;s10;s7;s16;s8s9s10;s20s21;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:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;1.0015,0,0;.4993,2.5426,0;-.3065,.9518,0;1.3133,.9518,0;3.6422,-5.8512,0;2.8133,-5.2918,0;4.5437,-5.4183,0;2.8866,-4.2893,0;4.617,-4.4158,0;3.7888,-3.8462,0;.4947,5.553,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;2.7619,-2.4292,0;.5008,1.5426,0;2.1751,-1.6195,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;3.9345,-6.257,0;3.2941,-6.2101,0;2.6094,-5.7483,0;2.3284,-5.1698,0;5.0412,-5.3681,0;4.6791,-5.8997,0;2.3893,-4.3409,0;2.7484,-3.8088,0;4.8236,-3.9605,0;5.1015,-4.5393,0;4.138,-3.4883,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;-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;1.9932,-.5163,0;1.1834,-1.1031,0;2.3571,-2.7226,0;3.1668,-2.1358,0;2.58,-1.326,0;1.7703,-1.9129,0;

Duplicates CHEMBL5194004_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p7.sdf

Formula	C₂₁H₃₁N₂
MW	311.49
InChIKey	RPWIWZUCZHNOEH-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	5
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	5.34
logP	4.0462
PSA	21.54
MR	101.227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.38615
PM7_Total_Energy_ev	-3365.02664
PM7_Electronic_Energy_ev	-28199.25538
PM7_Dipole_Debye	5.45517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.61
PM7_LUMO_Energy_ev	-3.177
PM7_COSMO_Area_square_ang	375.17
PM7_COSMO_Volue_cubic_ang	425.8
PM7_Electron_Affinity_ev	3.177
PM7_Ionization_Energy_ev	11.61
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-7.3935
PM7_Electronigativity_ev	7.3935
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	6.482134738527215
OPENEYE_Name	cyclohexylmethyl-[[2,5-dimethyl-1-(p-tolyl)pyrrol-3-yl]methyl]ammonium
SMILES	c1cc(ccc1C)n2c(cc(c2C)C[NH2+]CC3CCCCC3)C
Canonical_SMILES	Cc1c(cc(n1c1ccc(cc1)C)C)C[NH2+]CC1CCCCC1
InChI	1/C21H30N2/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)15-22-14-19-7-5-4-6-8-19/h9-13,19,22H,4-8,14-15H2,1-3H3/p+1/fC21H31N2/h22H/q+1
InChI_3D	1S/C21H30N2/c1-16-9-11-21(12-10-16)23-17(2)13-20(18(23)3)15-22-14-19-7-5-4-6-8-19/h9-13,19,22H,4-8,14-15H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,11,12,13,14,15,1,2,3,4,5,21,20,6,9,10,16,7,8,23,22/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5;d7;;s11;s11;s12;s13;s14s15;s6;s9;s10;s7;s16;s8s9s10;s20s21;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:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;;.4962,4.553,0;1.0015,0,0;.4993,2.5426,0;-.3065,.9518,0;1.3133,.9518,0;3.6422,-5.8512,0;2.8133,-5.2918,0;4.5437,-5.4183,0;2.8866,-4.2893,0;4.617,-4.4158,0;3.7888,-3.8462,0;.4947,5.553,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;2.7619,-2.4292,0;.5008,1.5426,0;2.1751,-1.6195,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;3.9345,-6.257,0;3.2941,-6.2101,0;2.6094,-5.7483,0;2.3284,-5.1698,0;5.0412,-5.3681,0;4.6791,-5.8997,0;2.3893,-4.3409,0;2.7484,-3.8088,0;4.8236,-3.9605,0;5.1015,-4.5393,0;4.138,-3.4883,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;-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;1.9932,-.5163,0;1.1834,-1.1031,0;2.3571,-2.7226,0;3.1668,-2.1358,0;2.58,-1.326,0;1.7703,-1.9129,0;
Duplicates	CHEMBL5194004_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194004_p7.sdf