CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101894_p7 (2038)

Formula C₂₅H₃₅N₃O₂

MW 409.57

InChIKey OIZZUGWXANEKHO-BVXPEVEJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.8301

PSA 58.21

MR 132.319

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 268.39948

PM7_Total_Energy_ev -4678.44482

PM7_Electronic_Energy_ev -43800.32766

PM7_Dipole_Debye 19.11559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.304

PM7_LUMO_Energy_ev -6.53

PM7_COSMO_Area_square_ang 450.02

PM7_COSMO_Volue_cubic_ang 531.06

PM7_Electron_Affinity_ev 6.53

PM7_Ionization_Energy_ev 13.304

PM7_Energy_Gap_ev 6.774

PM7_Global_Hardness_ev 3.387

PM7_Global_Softness_ev 0.29524653085326247

PM7_Chemical_Potential_ev -9.917

PM7_Electronigativity_ev 9.917

PM7_Back_Donation_Energy_ev -0.84675

PM7_Electrophilicity_ev 14.51828889873044

OPENEYE_Name ~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]-2,6-dimethyl-benzamide

SMILES c1cc(c(c(c1)C)C(=O)Nc2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4)C

Canonical_SMILES Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)NC(=O)c1c(C)cccc1C

InChI 1/C25H33N3O2/c1-18-8-7-9-19(2)23(18)25(30)26-22-14-20(16-27-10-3-4-11-27)24(29)21(15-22)17-28-12-5-6-13-28/h7-9,14-15,29H,3-6,10-13,16-17H2,1-2H3,(H,26,30)/p+2/fC25H35N3O2/h26-28H/q+2

InChI_3D 1S/C25H33N3O2/c1-18-8-7-9-19(2)23(18)25(30)26-22-14-20(16-27-10-3-4-11-27)24(29)21(15-22)17-28-12-5-6-13-28/h7-9,14-15,29H,3-6,10-13,16-17H2,1-2H3,(H,26,30)/p+2

AuxInfo 1/1/N:22,23,14,15,16,17,1,2,3,18,19,20,21,4,5,24,25,7,8,9,10,11,6,12,13,28,26,27,30,29/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(27,28)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4;s5;s4d5;s9d10;s6;;s14;;s16;s14;s15;s16;s17;s7;s8;s9;s10;s18s19s24;s20s21s25;s11s13;d13;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s30;s26;s27;/rC:-.9072,10.5475,0;-1.8843,10.3346,0;-.233,9.8019,0;-1.0324,4.538,0;-2.682,5.0754,0;-1.5198,8.6382,0;-2.194,9.3837,0;-.5358,8.8435,0;-1.3437,3.5823,0;-2.9934,4.1197,0;-1.7031,5.2798,0;-2.3258,3.3682,0;-2.0619,6.9742,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;-3.172,9.1751,0;.638,7.5455,0;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-1.3933,6.2306,0;-3.0402,6.7671,0;-2.6356,2.4174,0;-.7544,11.0235,0;-2.2197,10.7054,0;.2556,9.9084,0;-.5434,4.6423,0;-3.0158,5.4478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;-3.0677,8.6861,0;-3.2763,9.6641,0;-3.661,9.0708,0;.2671,7.2102,0;1.0088,7.8809,0;.9733,7.1747,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-.9042,6.3341,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0;

Duplicates CHEMBL101894_p7;CHEMBL545158_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p7.sdf

Formula	C₂₅H₃₅N₃O₂
MW	409.57
InChIKey	OIZZUGWXANEKHO-BVXPEVEJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.8301
PSA	58.21
MR	132.319
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	268.39948
PM7_Total_Energy_ev	-4678.44482
PM7_Electronic_Energy_ev	-43800.32766
PM7_Dipole_Debye	19.11559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.304
PM7_LUMO_Energy_ev	-6.53
PM7_COSMO_Area_square_ang	450.02
PM7_COSMO_Volue_cubic_ang	531.06
PM7_Electron_Affinity_ev	6.53
PM7_Ionization_Energy_ev	13.304
PM7_Energy_Gap_ev	6.774
PM7_Global_Hardness_ev	3.387
PM7_Global_Softness_ev	0.29524653085326247
PM7_Chemical_Potential_ev	-9.917
PM7_Electronigativity_ev	9.917
PM7_Back_Donation_Energy_ev	-0.84675
PM7_Electrophilicity_ev	14.51828889873044
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]-2,6-dimethyl-benzamide
SMILES	c1cc(c(c(c1)C)C(=O)Nc2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4)C
Canonical_SMILES	Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)NC(=O)c1c(C)cccc1C
InChI	1/C25H33N3O2/c1-18-8-7-9-19(2)23(18)25(30)26-22-14-20(16-27-10-3-4-11-27)24(29)21(15-22)17-28-12-5-6-13-28/h7-9,14-15,29H,3-6,10-13,16-17H2,1-2H3,(H,26,30)/p+2/fC25H35N3O2/h26-28H/q+2
InChI_3D	1S/C25H33N3O2/c1-18-8-7-9-19(2)23(18)25(30)26-22-14-20(16-27-10-3-4-11-27)24(29)21(15-22)17-28-12-5-6-13-28/h7-9,14-15,29H,3-6,10-13,16-17H2,1-2H3,(H,26,30)/p+2
AuxInfo	1/1/N:22,23,14,15,16,17,1,2,3,18,19,20,21,4,5,24,25,7,8,9,10,11,6,12,13,28,26,27,30,29/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(27,28)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4;s5;s4d5;s9d10;s6;;s14;;s16;s14;s15;s16;s17;s7;s8;s9;s10;s18s19s24;s20s21s25;s11s13;d13;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s30;s26;s27;/rC:-.9072,10.5475,0;-1.8843,10.3346,0;-.233,9.8019,0;-1.0324,4.538,0;-2.682,5.0754,0;-1.5198,8.6382,0;-2.194,9.3837,0;-.5358,8.8435,0;-1.3437,3.5823,0;-2.9934,4.1197,0;-1.7031,5.2798,0;-2.3258,3.3682,0;-2.0619,6.9742,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;-3.172,9.1751,0;.638,7.5455,0;-.673,2.8406,0;-3.9723,3.9154,0;.5008,1.5426,0;-5.6854,3.558,0;-1.3933,6.2306,0;-3.0402,6.7671,0;-2.6356,2.4174,0;-.7544,11.0235,0;-2.2197,10.7054,0;.2556,9.9084,0;-.5434,4.6423,0;-3.0158,5.4478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;-3.0677,8.6861,0;-3.2763,9.6641,0;-3.661,9.0708,0;.2671,7.2102,0;1.0088,7.8809,0;.9733,7.1747,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;-.9042,6.3341,0;-2.3013,2.0456,0;.835,1.9145,0;-5.5333,3.0817,0;
Duplicates	CHEMBL101894_p7;CHEMBL545158_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p7.sdf