CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106574_p7 (6946)

Formula C₂₅H₃₅N₂O

MW 379.56

InChIKey XBKBUIPNOFRPKM-OHCYELMHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 4.1999

PSA 24.75

MR 123.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.83159

PM7_Total_Energy_ev -4205.04459

PM7_Electronic_Energy_ev -38836.85047

PM7_Dipole_Debye 11.24552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.093

PM7_LUMO_Energy_ev -3.269

PM7_COSMO_Area_square_ang 417.88

PM7_COSMO_Volue_cubic_ang 520.16

PM7_Electron_Affinity_ev 3.269

PM7_Ionization_Energy_ev 10.093

PM7_Energy_Gap_ev 6.824

PM7_Global_Hardness_ev 3.412

PM7_Global_Softness_ev 0.29308323563892147

PM7_Chemical_Potential_ev -6.681

PM7_Electronigativity_ev 6.681

PM7_Back_Donation_Energy_ev -0.853

PM7_Electrophilicity_ev 6.54099662954279

OPENEYE_Name (~{S})-benzyl-ethyl-[6-oxo-6-(4-pyrrolidin-1-ylphenyl)hexyl]ammonium

SMILES c1ccc(cc1)C[NH+](CC)CCCCCC(=O)c2ccc(cc2)N3CCCC3

Canonical_SMILES CC[N@H+](Cc1ccccc1)CCCCCC(=O)c1ccc(cc1)N1CCCC1

InChI 1/C25H34N2O/c1-2-26(21-22-11-5-3-6-12-22)18-8-4-7-13-25(28)23-14-16-24(17-15-23)27-19-9-10-20-27/h3,5-6,11-12,14-17H,2,4,7-10,13,18-21H2,1H3/p+1/fC25H35N2O/h26H/q+1

InChI_3D 1S/C25H34N2O/c1-2-26(21-22-11-5-3-6-12-22)18-8-4-7-13-25(28)23-14-16-24(17-15-23)27-19-9-10-20-27/h3,5-6,11-12,14-17H,2,4,7-10,13,18-21H2,1H3/p+1

AuxInfo 1/1/N:18,24,1,22,2,3,21,23,14,15,6,7,20,4,5,8,9,25,16,17,19,11,10,12,13,27,26,28/E:(5,6)(9,10)(11,12)(14,15)(16,17)(19,20)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s14;s15;;s11;s13;s20;s21;s22;s18;s23;s12s16s17;s19s24s25;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-2.7062,12.0212,0;-3.7062,12.0226,0;-2.2023,11.1574,0;1.3645,4.0568,0;-.3705,4.0542,0;-4.2075,11.1513,0;-2.7036,10.2861,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;-3.7087,10.2786,0;.4993,2.5426,0;.4947,5.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.4396,9.5424,0;-4.2074,9.4118,0;-.3721,6.0517,0;-1.2389,6.5503,0;-2.1057,7.049,0;-2.9725,7.5477,0;-5.5728,9.0437,0;-3.8393,8.0464,0;.5008,1.5426,0;-4.7061,8.5451,0;1.3599,6.0543,0;-2.4568,12.4546,0;-3.9562,12.4556,0;-1.7023,11.1589,0;1.7967,4.3081,0;-.8036,4.3041,0;-4.7075,11.152,0;-2.4517,9.8542,0;1.8001,2.8036,0;-.8024,2.7996,0;.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;-6.689,9.109,0;-6.1903,9.9758,0;-6.873,9.7917,0;-4.6408,9.6612,0;-3.774,9.1625,0;-.6215,5.6183,0;-.1228,6.4851,0;-1.4882,6.117,0;-.9896,6.9837,0;-2.355,6.6156,0;-1.8564,7.4824,0;-3.2218,7.1143,0;-2.7231,7.9811,0;-5.3235,9.4771,0;-5.8222,8.6103,0;-4.0886,7.613,0;-3.5899,8.4798,0;-4.9554,8.1117,0;

Duplicates CHEMBL106574_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p7.sdf

Formula	C₂₅H₃₅N₂O
MW	379.56
InChIKey	XBKBUIPNOFRPKM-OHCYELMHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	4.1999
PSA	24.75
MR	123.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.83159
PM7_Total_Energy_ev	-4205.04459
PM7_Electronic_Energy_ev	-38836.85047
PM7_Dipole_Debye	11.24552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.093
PM7_LUMO_Energy_ev	-3.269
PM7_COSMO_Area_square_ang	417.88
PM7_COSMO_Volue_cubic_ang	520.16
PM7_Electron_Affinity_ev	3.269
PM7_Ionization_Energy_ev	10.093
PM7_Energy_Gap_ev	6.824
PM7_Global_Hardness_ev	3.412
PM7_Global_Softness_ev	0.29308323563892147
PM7_Chemical_Potential_ev	-6.681
PM7_Electronigativity_ev	6.681
PM7_Back_Donation_Energy_ev	-0.853
PM7_Electrophilicity_ev	6.54099662954279
OPENEYE_Name	(~{S})-benzyl-ethyl-[6-oxo-6-(4-pyrrolidin-1-ylphenyl)hexyl]ammonium
SMILES	c1ccc(cc1)C[NH+](CC)CCCCCC(=O)c2ccc(cc2)N3CCCC3
Canonical_SMILES	CC[N@H+](Cc1ccccc1)CCCCCC(=O)c1ccc(cc1)N1CCCC1
InChI	1/C25H34N2O/c1-2-26(21-22-11-5-3-6-12-22)18-8-4-7-13-25(28)23-14-16-24(17-15-23)27-19-9-10-20-27/h3,5-6,11-12,14-17H,2,4,7-10,13,18-21H2,1H3/p+1/fC25H35N2O/h26H/q+1
InChI_3D	1S/C25H34N2O/c1-2-26(21-22-11-5-3-6-12-22)18-8-4-7-13-25(28)23-14-16-24(17-15-23)27-19-9-10-20-27/h3,5-6,11-12,14-17H,2,4,7-10,13,18-21H2,1H3/p+1
AuxInfo	1/1/N:18,24,1,22,2,3,21,23,14,15,6,7,20,4,5,8,9,25,16,17,19,11,10,12,13,27,26,28/E:(5,6)(9,10)(11,12)(14,15)(16,17)(19,20)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s14;s15;;s11;s13;s20;s21;s22;s18;s23;s12s16s17;s19s24s25;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-2.7062,12.0212,0;-3.7062,12.0226,0;-2.2023,11.1574,0;1.3645,4.0568,0;-.3705,4.0542,0;-4.2075,11.1513,0;-2.7036,10.2861,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;-3.7087,10.2786,0;.4993,2.5426,0;.4947,5.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.4396,9.5424,0;-4.2074,9.4118,0;-.3721,6.0517,0;-1.2389,6.5503,0;-2.1057,7.049,0;-2.9725,7.5477,0;-5.5728,9.0437,0;-3.8393,8.0464,0;.5008,1.5426,0;-4.7061,8.5451,0;1.3599,6.0543,0;-2.4568,12.4546,0;-3.9562,12.4556,0;-1.7023,11.1589,0;1.7967,4.3081,0;-.8036,4.3041,0;-4.7075,11.152,0;-2.4517,9.8542,0;1.8001,2.8036,0;-.8024,2.7996,0;.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;-6.689,9.109,0;-6.1903,9.9758,0;-6.873,9.7917,0;-4.6408,9.6612,0;-3.774,9.1625,0;-.6215,5.6183,0;-.1228,6.4851,0;-1.4882,6.117,0;-.9896,6.9837,0;-2.355,6.6156,0;-1.8564,7.4824,0;-3.2218,7.1143,0;-2.7231,7.9811,0;-5.3235,9.4771,0;-5.8222,8.6103,0;-4.0886,7.613,0;-3.5899,8.4798,0;-4.9554,8.1117,0;
Duplicates	CHEMBL106574_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p7.sdf