CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188004_m2 (2529944)

Formula C₂₆H₃₈ClN₄

MW 442.07

InChIKey WSKZZWNOLMWCCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 4.8178

PSA 11.41

MR 142.089

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.79936

PM7_Total_Energy_ev -4711.17352

PM7_Electronic_Energy_ev -47952.38233

PM7_Dipole_Debye 19.00954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.16

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 444.04

PM7_COSMO_Volue_cubic_ang 594.19

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 10.16

PM7_Energy_Gap_ev 6.297

PM7_Global_Hardness_ev 3.1485

PM7_Global_Softness_ev 0.3176115610608226

PM7_Chemical_Potential_ev -7.0115

PM7_Electronigativity_ev 7.0115

PM7_Back_Donation_Energy_ev -0.787125

PM7_Electrophilicity_ev 7.807071978720026

OPENEYE_Name 2-[4-[5-(3-chlorocarbazol-9-yl)pentyl]piperazin-1-yl]ethyl-trimethyl-ammonium

SMILES c1ccc2c(c1)c3cc(ccc3n2CCCCCN4CCN(CC4)CC[N+](C)(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c1ccccc1n2CCCCCN1CCN(CC1)CC[N+](C)(C)C

InChI 1/C26H38ClN4/c1-31(2,3)20-19-29-17-15-28(16-18-29)13-7-4-8-14-30-25-10-6-5-9-23(25)24-21-22(27)11-12-26(24)30/h5-6,9-12,21H,4,7-8,13-20H2,1-3H3/q+1

InChI_3D 1S/C26H38ClN4/c1-31(2,3)20-19-29-17-15-28(16-18-29)13-7-4-8-14-30-25-10-6-5-9-23(25)24-21-22(27)11-12-26(24)30/h5-6,9-12,21H,4,7-8,13-20H2,1-3H3/q+1

AuxInfo 1/0/N:17,18,19,20,1,2,22,21,3,4,6,5,24,23,13,14,15,16,25,26,7,12,8,9,10,11,31,28,29,27,30/E:(1,2,3)(15,16)(17,18)/CRV:31+1/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;;;s13;s14;;;;;s20;s20;s21;s22;;s25;s10s11s23;s13s14s24;s15s16s25;s17s18s19s26;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;3.3251,7.6208,0;1.5903,7.6184,0;3.3237,8.6259,0;1.5889,8.6235,0;2.4501,13.1322,0;1.4514,12.1308,0;3.4514,12.1336,0;2.4625,4.122,0;2.4638,3.122,0;2.4611,5.122,0;2.4652,2.122,0;2.4597,6.122,0;2.4542,10.1322,0;2.4528,11.1322,0;2.4666,1.122,0;2.4583,7.122,0;2.4556,9.1322,0;2.4514,12.1322,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;3.4721,-1.6603,0;3.4958,7.1509,0;3.8174,7.7078,0;1.0976,7.7041,0;1.4208,7.148,0;3.816,8.5388,0;3.4958,9.0953,0;1.4154,9.0924,0;1.0968,8.535,0;2.9501,13.1329,0;1.9501,13.1315,0;2.4494,13.6322,0;1.4507,12.6308,0;1.4521,11.6308,0;.9514,12.1301,0;3.4521,11.6336,0;3.4507,12.6336,0;3.9514,12.1343,0;2.9625,4.1227,0;1.9625,4.1213,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9611,5.1227,0;1.9611,5.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;2.9597,6.1227,0;1.9597,6.1213,0;1.9542,10.1315,0;2.9542,10.1329,0;2.9528,11.1329,0;1.9528,11.1315,0;

Duplicates CHEMBL5188004_m2;CHEMBL5221787

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188004_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188004_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188004_m2.sdf

Formula	C₂₆H₃₈ClN₄
MW	442.07
InChIKey	WSKZZWNOLMWCCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	4.8178
PSA	11.41
MR	142.089
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.79936
PM7_Total_Energy_ev	-4711.17352
PM7_Electronic_Energy_ev	-47952.38233
PM7_Dipole_Debye	19.00954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.16
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	444.04
PM7_COSMO_Volue_cubic_ang	594.19
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	10.16
PM7_Energy_Gap_ev	6.297
PM7_Global_Hardness_ev	3.1485
PM7_Global_Softness_ev	0.3176115610608226
PM7_Chemical_Potential_ev	-7.0115
PM7_Electronigativity_ev	7.0115
PM7_Back_Donation_Energy_ev	-0.787125
PM7_Electrophilicity_ev	7.807071978720026
OPENEYE_Name	2-[4-[5-(3-chlorocarbazol-9-yl)pentyl]piperazin-1-yl]ethyl-trimethyl-ammonium
SMILES	c1ccc2c(c1)c3cc(ccc3n2CCCCCN4CCN(CC4)CC[N+](C)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1ccccc1n2CCCCCN1CCN(CC1)CC[N+](C)(C)C
InChI	1/C26H38ClN4/c1-31(2,3)20-19-29-17-15-28(16-18-29)13-7-4-8-14-30-25-10-6-5-9-23(25)24-21-22(27)11-12-26(24)30/h5-6,9-12,21H,4,7-8,13-20H2,1-3H3/q+1
InChI_3D	1S/C26H38ClN4/c1-31(2,3)20-19-29-17-15-28(16-18-29)13-7-4-8-14-30-25-10-6-5-9-23(25)24-21-22(27)11-12-26(24)30/h5-6,9-12,21H,4,7-8,13-20H2,1-3H3/q+1
AuxInfo	1/0/N:17,18,19,20,1,2,22,21,3,4,6,5,24,23,13,14,15,16,25,26,7,12,8,9,10,11,31,28,29,27,30/E:(1,2,3)(15,16)(17,18)/CRV:31+1/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;;;s13;s14;;;;;s20;s20;s21;s22;;s25;s10s11s23;s13s14s24;s15s16s25;s17s18s19s26;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;3.3251,7.6208,0;1.5903,7.6184,0;3.3237,8.6259,0;1.5889,8.6235,0;2.4501,13.1322,0;1.4514,12.1308,0;3.4514,12.1336,0;2.4625,4.122,0;2.4638,3.122,0;2.4611,5.122,0;2.4652,2.122,0;2.4597,6.122,0;2.4542,10.1322,0;2.4528,11.1322,0;2.4666,1.122,0;2.4583,7.122,0;2.4556,9.1322,0;2.4514,12.1322,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;3.4721,-1.6603,0;3.4958,7.1509,0;3.8174,7.7078,0;1.0976,7.7041,0;1.4208,7.148,0;3.816,8.5388,0;3.4958,9.0953,0;1.4154,9.0924,0;1.0968,8.535,0;2.9501,13.1329,0;1.9501,13.1315,0;2.4494,13.6322,0;1.4507,12.6308,0;1.4521,11.6308,0;.9514,12.1301,0;3.4521,11.6336,0;3.4507,12.6336,0;3.9514,12.1343,0;2.9625,4.1227,0;1.9625,4.1213,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9611,5.1227,0;1.9611,5.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;2.9597,6.1227,0;1.9597,6.1213,0;1.9542,10.1315,0;2.9542,10.1329,0;2.9528,11.1329,0;1.9528,11.1315,0;
Duplicates	CHEMBL5188004_m2;CHEMBL5221787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188004_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188004_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188004_m2.sdf