CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196682_s0_p7 (2539494)

Formula C₃₀H₃₅N₅

MW 465.64

InChIKey UWSWIHRGLUZKGK-QMAYULSJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 4.26668

PSA 50.49

MR 150.135

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 466.33652

PM7_Total_Energy_ev -5071.17035

PM7_Electronic_Energy_ev -54383.24228

PM7_Dipole_Debye 28.13775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.371

PM7_LUMO_Energy_ev -7.366

PM7_COSMO_Area_square_ang 447.81

PM7_COSMO_Volue_cubic_ang 627.19

PM7_Electron_Affinity_ev 7.366

PM7_Ionization_Energy_ev 13.371

PM7_Energy_Gap_ev 6.005

PM7_Global_Hardness_ev 3.0025

PM7_Global_Softness_ev 0.33305578684429643

PM7_Chemical_Potential_ev -10.3685

PM7_Electronigativity_ev 10.3685

PM7_Back_Donation_Energy_ev -0.750625

PM7_Electrophilicity_ev 17.902713114071606

OPENEYE_Name [(1~{R},3~{R})-1-[[4-[5-(4-cyano-1-naphthyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methyl]pyrrolidin-1-ium-3-yl]-dimethyl-ammonium

SMILES C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)C[NH+]5CCC(C5)[NH+](C)C)C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)C[N@H+]1CC[C@H](C1)[NH+](C)C

InChI 1/C30H33N5/c1-20-14-22(17-35-13-12-24(18-35)33(3)4)15-21(2)28(20)29-30(34(5)19-32-29)27-11-10-23(16-31)25-8-6-7-9-26(25)27/h6-11,14-15,19,24H,12-13,17-18H2,1-5H3/p+2/fC30H35N5/h33,35H/q+2

InChI_3D 1S/C30H33N5/c1-20-14-22(17-35-13-12-24(18-35)33(3)4)15-21(2)28(20)29-30(34(5)19-32-29)27-11-10-23(16-31)25-8-6-7-9-26(25)27/h6-11,14-15,19,24H,12-13,17-18H2,1-5H3/p+2/t24-/m1/s1

AuxInfo 1/1/N:25,26,28,29,27,2,3,5,6,4,7,21,22,8,9,1,30,23,20,16,17,15,10,24,11,12,13,14,18,19,31,32,35,34,33/E:(1,2)(3,4)(14,15)(20,21)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;s1d4;d5s10;d6s11;d7s12;;d8s9;s8d14;d9s14;s14;s13d18;;;s21;;s21s23;s16;s17;;;;s15;t1;s18d20;s22s23s30;s19s20s27;s24s28s29;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s35;s20;s33;/rC:-4.8336,2.4268,0;-2.5989,4.4347,0;-1.6431,4.1218,0;-3.6781,1.1318,0;-3.3421,3.7648,0;-1.4306,3.1389,0;-2.722,.82,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;-3.8833,2.1155,0;-3.1395,2.7839,0;-2.1833,2.4721,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;;-.3065,.9519,0;1.3131,.9519,0;-3.1936,-6.7294,0;-2.9848,-5.7515,0;-4.5963,-5.9151,0;-4.19,-6.8305,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-5.5482,-8.3197,0;-6.807,-7.6752,0;-2.8109,-3.8354,0;-5.7839,2.7381,0;1.0014,0,0;-3.8476,-5.2453,0;.5007,1.5426,0;-5.8554,-7.3681,0;-2.7024,4.9239,0;-1.2718,4.4566,0;-4.0505,.7981,0;-3.8172,3.9206,0;-.9555,2.9833,0;-2.619,.3308,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;-3.1949,-7.2294,0;-2.6964,-6.7826,0;-2.5097,-5.9074,0;-2.7791,-5.2958,0;-4.8892,-5.5099,0;-5.0298,-6.1643,0;-4.0874,-7.3199,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-6.024,-8.4733,0;-5.0724,-8.1662,0;-5.3946,-8.7956,0;-6.9606,-7.1994,0;-6.6534,-8.1511,0;-7.2829,-7.8288,0;-3.2137,-3.5392,0;-2.4081,-4.1316,0;-6.0089,-6.8922,0;1.7888,1.1058,0;-4.2177,-4.9091,0;

Duplicates CHEMBL5196682_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196682_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196682_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196682_s0_p7.sdf

Formula	C₃₀H₃₅N₅
MW	465.64
InChIKey	UWSWIHRGLUZKGK-QMAYULSJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	4.26668
PSA	50.49
MR	150.135
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	466.33652
PM7_Total_Energy_ev	-5071.17035
PM7_Electronic_Energy_ev	-54383.24228
PM7_Dipole_Debye	28.13775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.371
PM7_LUMO_Energy_ev	-7.366
PM7_COSMO_Area_square_ang	447.81
PM7_COSMO_Volue_cubic_ang	627.19
PM7_Electron_Affinity_ev	7.366
PM7_Ionization_Energy_ev	13.371
PM7_Energy_Gap_ev	6.005
PM7_Global_Hardness_ev	3.0025
PM7_Global_Softness_ev	0.33305578684429643
PM7_Chemical_Potential_ev	-10.3685
PM7_Electronigativity_ev	10.3685
PM7_Back_Donation_Energy_ev	-0.750625
PM7_Electrophilicity_ev	17.902713114071606
OPENEYE_Name	[(1~{R},3~{R})-1-[[4-[5-(4-cyano-1-naphthyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methyl]pyrrolidin-1-ium-3-yl]-dimethyl-ammonium
SMILES	C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)C[NH+]5CCC(C5)[NH+](C)C)C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)C[N@H+]1CC[C@H](C1)[NH+](C)C
InChI	1/C30H33N5/c1-20-14-22(17-35-13-12-24(18-35)33(3)4)15-21(2)28(20)29-30(34(5)19-32-29)27-11-10-23(16-31)25-8-6-7-9-26(25)27/h6-11,14-15,19,24H,12-13,17-18H2,1-5H3/p+2/fC30H35N5/h33,35H/q+2
InChI_3D	1S/C30H33N5/c1-20-14-22(17-35-13-12-24(18-35)33(3)4)15-21(2)28(20)29-30(34(5)19-32-29)27-11-10-23(16-31)25-8-6-7-9-26(25)27/h6-11,14-15,19,24H,12-13,17-18H2,1-5H3/p+2/t24-/m1/s1
AuxInfo	1/1/N:25,26,28,29,27,2,3,5,6,4,7,21,22,8,9,1,30,23,20,16,17,15,10,24,11,12,13,14,18,19,31,32,35,34,33/E:(1,2)(3,4)(14,15)(20,21)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;s1d4;d5s10;d6s11;d7s12;;d8s9;s8d14;d9s14;s14;s13d18;;;s21;;s21s23;s16;s17;;;;s15;t1;s18d20;s22s23s30;s19s20s27;s24s28s29;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s35;s20;s33;/rC:-4.8336,2.4268,0;-2.5989,4.4347,0;-1.6431,4.1218,0;-3.6781,1.1318,0;-3.3421,3.7648,0;-1.4306,3.1389,0;-2.722,.82,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;-3.8833,2.1155,0;-3.1395,2.7839,0;-2.1833,2.4721,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;;-.3065,.9519,0;1.3131,.9519,0;-3.1936,-6.7294,0;-2.9848,-5.7515,0;-4.5963,-5.9151,0;-4.19,-6.8305,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-5.5482,-8.3197,0;-6.807,-7.6752,0;-2.8109,-3.8354,0;-5.7839,2.7381,0;1.0014,0,0;-3.8476,-5.2453,0;.5007,1.5426,0;-5.8554,-7.3681,0;-2.7024,4.9239,0;-1.2718,4.4566,0;-4.0505,.7981,0;-3.8172,3.9206,0;-.9555,2.9833,0;-2.619,.3308,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;-3.1949,-7.2294,0;-2.6964,-6.7826,0;-2.5097,-5.9074,0;-2.7791,-5.2958,0;-4.8892,-5.5099,0;-5.0298,-6.1643,0;-4.0874,-7.3199,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-6.024,-8.4733,0;-5.0724,-8.1662,0;-5.3946,-8.7956,0;-6.9606,-7.1994,0;-6.6534,-8.1511,0;-7.2829,-7.8288,0;-3.2137,-3.5392,0;-2.4081,-4.1316,0;-6.0089,-6.8922,0;1.7888,1.1058,0;-4.2177,-4.9091,0;
Duplicates	CHEMBL5196682_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196682_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196682_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196682_s0_p7.sdf