CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108972_p0 (9604)

Formula C₂₂H₃₇Cl₂N₃

MW 414.46

InChIKey MQTLLDWVOYZIBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 4.9936

PSA 9.72

MR 124.022

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.95973

PM7_Total_Energy_ev -4294.01942

PM7_Electronic_Energy_ev -41809.91675

PM7_Dipole_Debye 5.32956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev 0.032

PM7_COSMO_Area_square_ang 402.21

PM7_COSMO_Volue_cubic_ang 567.23

PM7_Electron_Affinity_ev -0.032

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.128

PM7_Electronigativity_ev 4.128

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.0481230769230767

OPENEYE_Name ~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N},~{N}'-dimethyl-~{N}-(4-pyrrolidin-1-ylbutyl)butane-1,4-diamine

SMILES c1cc(c(cc1CCN(C)CCCCN(C)CCCCN2CCCC2)Cl)Cl

Canonical_SMILES CN(CCCCN1CCCC1)CCCCN(CCc1ccc(c(c1)Cl)Cl)C

InChI 1/C22H37Cl2N3/c1-25(13-5-6-15-27-16-7-8-17-27)12-3-4-14-26(2)18-11-20-9-10-21(23)22(24)19-20/h9-10,19H,3-8,11-18H2,1-2H3

InChI_3D 1S/C22H37Cl2N3/c1-25(13-5-6-15-27-16-7-8-17-27)12-3-4-14-26(2)18-11-20-9-10-21(23)22(24)19-20/h9-10,19H,3-8,11-18H2,1-2H3

AuxInfo 1/0/N:12,11,17,16,15,14,7,8,1,2,13,22,20,21,18,9,10,19,3,4,5,6,26,27,25,24,23/E:(7,8)(16,17)/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s16;s14;s13;s15;s16;s17;s9s10s18;s11s19s21;s12s20s22;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-4.7115,12.5359,0;-4.7173,13.5359,0;-2.9763,12.5412,0;-3.8454,12.036,0;-3.8483,14.0411,0;-2.9734,13.5463,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.706,8.5346,0;1.3584,7.0439,0;-3.8438,11.036,0;.4977,3.5426,0;.4962,4.5426,0;-2.1072,8.0386,0;-1.2404,7.5399,0;.4993,2.5426,0;-3.8423,10.036,0;.4947,5.5426,0;-2.974,8.5373,0;-.3736,7.0413,0;.5008,1.5426,0;-3.8408,9.036,0;.4932,6.5426,0;-3.8542,15.0411,0;-2.1089,14.0489,0;-5.1437,12.2846,0;-5.1515,13.784,0;-2.5433,12.2912,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-4.4554,8.102,0;-4.9567,8.9673,0;-5.1387,8.284,0;1.1078,7.4765,0;1.6091,6.6113,0;1.791,7.2946,0;-3.3438,11.0367,0;-4.3438,11.0352,0;.9977,3.5434,0;-.0023,3.5418,0;-.0038,4.5418,0;.9962,4.5434,0;-2.3565,7.6052,0;-1.8579,8.472,0;-.9911,7.9733,0;-1.4898,7.1066,0;.9993,2.5434,0;-.0007,2.5418,0;-3.3423,10.0367,0;-4.3423,10.0352,0;-.0053,5.5418,0;.9947,5.5434,0;-3.2233,8.1039,0;-2.7247,8.9707,0;-.1243,7.4747,0;-.623,6.6079,0;

Duplicates CHEMBL108972_p0;CHEMBL2004580_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p0.sdf

Formula	C₂₂H₃₇Cl₂N₃
MW	414.46
InChIKey	MQTLLDWVOYZIBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	4.9936
PSA	9.72
MR	124.022
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.95973
PM7_Total_Energy_ev	-4294.01942
PM7_Electronic_Energy_ev	-41809.91675
PM7_Dipole_Debye	5.32956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	0.032
PM7_COSMO_Area_square_ang	402.21
PM7_COSMO_Volue_cubic_ang	567.23
PM7_Electron_Affinity_ev	-0.032
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.128
PM7_Electronigativity_ev	4.128
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.0481230769230767
OPENEYE_Name	~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N},~{N}'-dimethyl-~{N}-(4-pyrrolidin-1-ylbutyl)butane-1,4-diamine
SMILES	c1cc(c(cc1CCN(C)CCCCN(C)CCCCN2CCCC2)Cl)Cl
Canonical_SMILES	CN(CCCCN1CCCC1)CCCCN(CCc1ccc(c(c1)Cl)Cl)C
InChI	1/C22H37Cl2N3/c1-25(13-5-6-15-27-16-7-8-17-27)12-3-4-14-26(2)18-11-20-9-10-21(23)22(24)19-20/h9-10,19H,3-8,11-18H2,1-2H3
InChI_3D	1S/C22H37Cl2N3/c1-25(13-5-6-15-27-16-7-8-17-27)12-3-4-14-26(2)18-11-20-9-10-21(23)22(24)19-20/h9-10,19H,3-8,11-18H2,1-2H3
AuxInfo	1/0/N:12,11,17,16,15,14,7,8,1,2,13,22,20,21,18,9,10,19,3,4,5,6,26,27,25,24,23/E:(7,8)(16,17)/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s16;s14;s13;s15;s16;s17;s9s10s18;s11s19s21;s12s20s22;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-4.7115,12.5359,0;-4.7173,13.5359,0;-2.9763,12.5412,0;-3.8454,12.036,0;-3.8483,14.0411,0;-2.9734,13.5463,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.706,8.5346,0;1.3584,7.0439,0;-3.8438,11.036,0;.4977,3.5426,0;.4962,4.5426,0;-2.1072,8.0386,0;-1.2404,7.5399,0;.4993,2.5426,0;-3.8423,10.036,0;.4947,5.5426,0;-2.974,8.5373,0;-.3736,7.0413,0;.5008,1.5426,0;-3.8408,9.036,0;.4932,6.5426,0;-3.8542,15.0411,0;-2.1089,14.0489,0;-5.1437,12.2846,0;-5.1515,13.784,0;-2.5433,12.2912,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-4.4554,8.102,0;-4.9567,8.9673,0;-5.1387,8.284,0;1.1078,7.4765,0;1.6091,6.6113,0;1.791,7.2946,0;-3.3438,11.0367,0;-4.3438,11.0352,0;.9977,3.5434,0;-.0023,3.5418,0;-.0038,4.5418,0;.9962,4.5434,0;-2.3565,7.6052,0;-1.8579,8.472,0;-.9911,7.9733,0;-1.4898,7.1066,0;.9993,2.5434,0;-.0007,2.5418,0;-3.3423,10.0367,0;-4.3423,10.0352,0;-.0053,5.5418,0;.9947,5.5434,0;-3.2233,8.1039,0;-2.7247,8.9707,0;-.1243,7.4747,0;-.623,6.6079,0;
Duplicates	CHEMBL108972_p0;CHEMBL2004580_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p0.sdf