CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111331_p7 (12331)

Formula C₁₈H₃₁Cl₂N₃

MW 360.37

InChIKey GSQAIYDFJXVNLC-PRFVRKRXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 2.5779

PSA 12.12

MR 107.014

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 344.00193

PM7_Total_Energy_ev -3706.24238

PM7_Electronic_Energy_ev -32369.72996

PM7_Dipole_Debye 23.0663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.466

PM7_LUMO_Energy_ev -6.743

PM7_COSMO_Area_square_ang 365.24

PM7_COSMO_Volue_cubic_ang 481.56

PM7_Electron_Affinity_ev 6.743

PM7_Ionization_Energy_ev 14.466

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -10.6045

PM7_Electronigativity_ev 10.6045

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 14.561105820277094

OPENEYE_Name (~{S})-2-[(3,4-dichlorophenyl)methyl-methyl-amino]ethyl-methyl-(3-pyrrolidin-1-ium-1-ylpropyl)ammonium

SMILES c1cc(c(cc1CN(C)CC[NH+](C)CCC[NH+]2CCCC2)Cl)Cl

Canonical_SMILES CN(Cc1ccc(c(c1)Cl)Cl)CC[N@H+](CCC[NH+]1CCCC1)C

InChI 1/C18H29Cl2N3/c1-21(8-5-11-23-9-3-4-10-23)12-13-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3/p+2/fC18H31Cl2N3/h21,23H/q+2

InChI_3D 1S/C18H29Cl2N3/c1-21(8-5-11-23-9-3-4-10-23)12-13-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3/p+2

AuxInfo 1/1/N:12,11,7,8,14,1,2,16,9,10,15,18,17,3,13,4,5,6,22,23,21,20,19/E:(3,4)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCN+NN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;s14;;s17;s9s10s15;s11s13s17;s12s16s18;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;s21;/rC:-7.3247,7.6114,0;-8.3033,7.4056,0;-6.9628,5.9144,0;-6.6528,6.8707,0;-8.6132,6.4494,0;-7.9445,5.6989,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.3905,8.2424,0;-3.4269,4.3949,0;-5.6751,7.0807,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;-4.0267,6.549,0;-3.356,5.8073,0;.5008,1.5426,0;-4.6974,7.2907,0;-2.6852,5.0656,0;-9.5918,6.2437,0;-8.2529,4.7477,0;-7.1705,8.087,0;-8.6376,7.7774,0;-6.6268,5.5441,0;.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;-4.8663,8.3959,0;-3.9146,8.089,0;-4.237,8.7183,0;-3.7623,4.7657,0;-3.0915,4.0241,0;-3.7978,4.0595,0;-5.5701,6.5918,0;-5.7801,7.5695,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;-3.6558,6.8844,0;-4.3975,6.2137,0;-3.7268,5.472,0;-2.9851,6.1427,0;.835,1.9145,0;-2.3144,5.401,0;

Duplicates CHEMBL111331_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p7.sdf

Formula	C₁₈H₃₁Cl₂N₃
MW	360.37
InChIKey	GSQAIYDFJXVNLC-PRFVRKRXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	2.5779
PSA	12.12
MR	107.014
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	344.00193
PM7_Total_Energy_ev	-3706.24238
PM7_Electronic_Energy_ev	-32369.72996
PM7_Dipole_Debye	23.0663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.466
PM7_LUMO_Energy_ev	-6.743
PM7_COSMO_Area_square_ang	365.24
PM7_COSMO_Volue_cubic_ang	481.56
PM7_Electron_Affinity_ev	6.743
PM7_Ionization_Energy_ev	14.466
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-10.6045
PM7_Electronigativity_ev	10.6045
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	14.561105820277094
OPENEYE_Name	(~{S})-2-[(3,4-dichlorophenyl)methyl-methyl-amino]ethyl-methyl-(3-pyrrolidin-1-ium-1-ylpropyl)ammonium
SMILES	c1cc(c(cc1CN(C)CC[NH+](C)CCC[NH+]2CCCC2)Cl)Cl
Canonical_SMILES	CN(Cc1ccc(c(c1)Cl)Cl)CC[N@H+](CCC[NH+]1CCCC1)C
InChI	1/C18H29Cl2N3/c1-21(8-5-11-23-9-3-4-10-23)12-13-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3/p+2/fC18H31Cl2N3/h21,23H/q+2
InChI_3D	1S/C18H29Cl2N3/c1-21(8-5-11-23-9-3-4-10-23)12-13-22(2)15-16-6-7-17(19)18(20)14-16/h6-7,14H,3-5,8-13,15H2,1-2H3/p+2
AuxInfo	1/1/N:12,11,7,8,14,1,2,16,9,10,15,18,17,3,13,4,5,6,22,23,21,20,19/E:(3,4)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCN+NN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;s14;;s17;s9s10s15;s11s13s17;s12s16s18;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;s21;/rC:-7.3247,7.6114,0;-8.3033,7.4056,0;-6.9628,5.9144,0;-6.6528,6.8707,0;-8.6132,6.4494,0;-7.9445,5.6989,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.3905,8.2424,0;-3.4269,4.3949,0;-5.6751,7.0807,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;-4.0267,6.549,0;-3.356,5.8073,0;.5008,1.5426,0;-4.6974,7.2907,0;-2.6852,5.0656,0;-9.5918,6.2437,0;-8.2529,4.7477,0;-7.1705,8.087,0;-8.6376,7.7774,0;-6.6268,5.5441,0;.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;-4.8663,8.3959,0;-3.9146,8.089,0;-4.237,8.7183,0;-3.7623,4.7657,0;-3.0915,4.0241,0;-3.7978,4.0595,0;-5.5701,6.5918,0;-5.7801,7.5695,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;-3.6558,6.8844,0;-4.3975,6.2137,0;-3.7268,5.472,0;-2.9851,6.1427,0;.835,1.9145,0;-2.3144,5.401,0;
Duplicates	CHEMBL111331_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111331_p7.sdf