CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193989_m2 (2536550)

Formula C₂₇H₄₀ClN₄

MW 456.09

InChIKey VXKLXLYPASSRMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 6

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 5.63

logP 5.2079

PSA 11.41

MR 146.896

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.1257

PM7_Total_Energy_ev -4860.85845

PM7_Electronic_Energy_ev -45386.00419

PM7_Dipole_Debye 46.84373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -4.154

PM7_COSMO_Area_square_ang 513.42

PM7_COSMO_Volue_cubic_ang 602.36

PM7_Electron_Affinity_ev 4.154

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 5.242

PM7_Global_Hardness_ev 2.621

PM7_Global_Softness_ev 0.38153376573826786

PM7_Chemical_Potential_ev -6.775

PM7_Electronigativity_ev 6.775

PM7_Back_Donation_Energy_ev -0.65525

PM7_Electrophilicity_ev 8.75631915299504

OPENEYE_Name 2-[4-[6-(3-chlorocarbazol-9-yl)hexyl]piperazin-1-yl]ethyl-trimethyl-ammonium

SMILES c1ccc2c(c1)c3cc(ccc3n2CCCCCCN4CCN(CC4)CC[N+](C)(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c1ccccc1n2CCCCCCN1CCN(CC1)CC[N+](C)(C)C

InChI 1/C27H40ClN4/c1-32(2,3)21-20-30-18-16-29(17-19-30)14-8-4-5-9-15-31-26-11-7-6-10-24(26)25-22-23(28)12-13-27(25)31/h6-7,10-13,22H,4-5,8-9,14-21H2,1-3H3/q+1

InChI_3D 1S/C27H40ClN4/c1-32(2,3)21-20-30-18-16-29(17-19-30)14-8-4-5-9-15-31-26-11-7-6-10-24(26)25-22-23(28)12-13-27(25)31/h6-7,10-13,22H,4-5,8-9,14-21H2,1-3H3/q+1

AuxInfo 1/0/N:17,18,19,21,20,1,2,23,22,3,4,6,5,25,24,13,14,15,16,26,27,7,12,8,9,10,11,32,29,30,28,31/E:(1,2,3)(16,17)(18,19)/CRV:32+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;;;s13;s14;;;;;s20;s20;s21;s22;s23;;s26;s10s11s24;s13s14s25;s15s16s26;s17s18s19s27;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;s27;s27;/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;3.3237,8.6208,0;1.5889,8.6184,0;3.3223,9.6259,0;1.5875,9.6235,0;2.4487,14.1322,0;3.4501,13.1336,0;1.4501,13.1308,0;2.4625,4.122,0;2.4611,5.122,0;2.4638,3.122,0;2.4597,6.122,0;2.4652,2.122,0;2.4583,7.122,0;2.4528,11.1322,0;2.4514,12.1322,0;2.4666,1.122,0;2.457,8.122,0;2.4542,10.1322,0;2.4501,13.1322,0;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;3.4945,8.1509,0;3.816,8.7078,0;1.0963,8.7041,0;1.4194,8.148,0;3.8146,9.5388,0;3.4945,10.0953,0;1.414,10.0924,0;1.0954,9.535,0;1.9487,14.1315,0;2.9487,14.1329,0;2.448,14.6322,0;3.4494,13.6336,0;3.4507,12.6336,0;3.9501,13.1343,0;1.4507,12.6308,0;1.4494,13.6308,0;.9501,13.1301,0;2.9625,4.1227,0;1.9625,4.1213,0;2.9611,5.1227,0;1.9611,5.1213,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9597,6.1227,0;1.9597,6.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;2.9583,7.1227,0;1.9583,7.1213,0;1.9528,11.1315,0;2.9528,11.1329,0;1.9514,12.1315,0;2.9514,12.1329,0;

Duplicates CHEMBL5193989_m2;CHEMBL5222313

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193989_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193989_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193989_m2.sdf

Formula	C₂₇H₄₀ClN₄
MW	456.09
InChIKey	VXKLXLYPASSRMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	6
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	5.63
logP	5.2079
PSA	11.41
MR	146.896
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.1257
PM7_Total_Energy_ev	-4860.85845
PM7_Electronic_Energy_ev	-45386.00419
PM7_Dipole_Debye	46.84373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-4.154
PM7_COSMO_Area_square_ang	513.42
PM7_COSMO_Volue_cubic_ang	602.36
PM7_Electron_Affinity_ev	4.154
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	5.242
PM7_Global_Hardness_ev	2.621
PM7_Global_Softness_ev	0.38153376573826786
PM7_Chemical_Potential_ev	-6.775
PM7_Electronigativity_ev	6.775
PM7_Back_Donation_Energy_ev	-0.65525
PM7_Electrophilicity_ev	8.75631915299504
OPENEYE_Name	2-[4-[6-(3-chlorocarbazol-9-yl)hexyl]piperazin-1-yl]ethyl-trimethyl-ammonium
SMILES	c1ccc2c(c1)c3cc(ccc3n2CCCCCCN4CCN(CC4)CC[N+](C)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1ccccc1n2CCCCCCN1CCN(CC1)CC[N+](C)(C)C
InChI	1/C27H40ClN4/c1-32(2,3)21-20-30-18-16-29(17-19-30)14-8-4-5-9-15-31-26-11-7-6-10-24(26)25-22-23(28)12-13-27(25)31/h6-7,10-13,22H,4-5,8-9,14-21H2,1-3H3/q+1
InChI_3D	1S/C27H40ClN4/c1-32(2,3)21-20-30-18-16-29(17-19-30)14-8-4-5-9-15-31-26-11-7-6-10-24(26)25-22-23(28)12-13-27(25)31/h6-7,10-13,22H,4-5,8-9,14-21H2,1-3H3/q+1
AuxInfo	1/0/N:17,18,19,21,20,1,2,23,22,3,4,6,5,25,24,13,14,15,16,26,27,7,12,8,9,10,11,32,29,30,28,31/E:(1,2,3)(16,17)(18,19)/CRV:32+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;;;s13;s14;;;;;s20;s20;s21;s22;s23;;s26;s10s11s24;s13s14s25;s15s16s26;s17s18s19s27;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;s27;s27;/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;3.3237,8.6208,0;1.5889,8.6184,0;3.3223,9.6259,0;1.5875,9.6235,0;2.4487,14.1322,0;3.4501,13.1336,0;1.4501,13.1308,0;2.4625,4.122,0;2.4611,5.122,0;2.4638,3.122,0;2.4597,6.122,0;2.4652,2.122,0;2.4583,7.122,0;2.4528,11.1322,0;2.4514,12.1322,0;2.4666,1.122,0;2.457,8.122,0;2.4542,10.1322,0;2.4501,13.1322,0;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;3.4945,8.1509,0;3.816,8.7078,0;1.0963,8.7041,0;1.4194,8.148,0;3.8146,9.5388,0;3.4945,10.0953,0;1.414,10.0924,0;1.0954,9.535,0;1.9487,14.1315,0;2.9487,14.1329,0;2.448,14.6322,0;3.4494,13.6336,0;3.4507,12.6336,0;3.9501,13.1343,0;1.4507,12.6308,0;1.4494,13.6308,0;.9501,13.1301,0;2.9625,4.1227,0;1.9625,4.1213,0;2.9611,5.1227,0;1.9611,5.1213,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9597,6.1227,0;1.9597,6.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;2.9583,7.1227,0;1.9583,7.1213,0;1.9528,11.1315,0;2.9528,11.1329,0;1.9514,12.1315,0;2.9514,12.1329,0;
Duplicates	CHEMBL5193989_m2;CHEMBL5222313
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193989_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193989_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193989_m2.sdf