CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101272_p7 (1355)

Formula C₂₅H₃₅N₃O₂

MW 409.57

InChIKey OMQKGERPLBWQDT-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 4.16

logP 4.9935

PSA 58.21

MR 132.001

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.14199

PM7_Total_Energy_ev -4678.59943

PM7_Electronic_Energy_ev -43637.9769

PM7_Dipole_Debye 15.83086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.843

PM7_LUMO_Energy_ev -6.61

PM7_COSMO_Area_square_ang 446.5

PM7_COSMO_Volue_cubic_ang 529.8

PM7_Electron_Affinity_ev 6.61

PM7_Ionization_Energy_ev 13.843

PM7_Energy_Gap_ev 7.233

PM7_Global_Hardness_ev 3.6165

PM7_Global_Softness_ev 0.27651043826904464

PM7_Chemical_Potential_ev -10.2265

PM7_Electronigativity_ev 10.2265

PM7_Back_Donation_Energy_ev -0.904125

PM7_Electrophilicity_ev 14.458910859947464

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

SMILES c1ccc(cc1)C(=O)Nc2cc(c(c(c2)C[NH+]3CCCCC3)O)C[NH+]4CCCCC4

Canonical_SMILES O=C(c1ccccc1)Nc1cc(C[NH+]2CCCCC2)c(c(c1)C[NH+]1CCCCC1)O

InChI 1/C25H33N3O2/c29-24-21(18-27-12-6-2-7-13-27)16-23(26-25(30)20-10-4-1-5-11-20)17-22(24)19-28-14-8-3-9-15-28/h1,4-5,10-11,16-17,29H,2-3,6-9,12-15,18-19H2,(H,26,30)/p+2/fC25H35N3O2/h26-28H/q+2

InChI_3D 1S/C25H33N3O2/c29-24-21(18-27-12-6-2-7-13-27)16-23(26-25(30)20-10-4-1-5-11-20)17-22(24)19-28-14-8-3-9-15-28/h1,4-5,10-11,16-17,29H,2-3,6-9,12-15,18-19H2,(H,26,30)/p+2

AuxInfo 1/1/N:1,14,15,2,3,16,17,18,19,4,5,20,21,22,23,6,7,24,25,8,9,10,11,12,13,28,26,27,30,29/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(21,22)(27,28)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d7;s9d10;s8;;;s14;s14;s15;s15;s16;s17;s18;s19;s9;s10;s20s21s24;s22s23s25;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;s26;s27;/rC:-1.338,10.3565,0;-.6938,9.5917,0;-2.3236,10.1867,0;-1.0385,8.6474,0;-2.6683,9.2424,0;-1.4271,5.0578,0;-3.0569,5.6528,0;-2.0275,8.468,0;-1.7718,4.1135,0;-3.4016,4.7085,0;-2.0714,5.8226,0;-2.7608,3.9341,0;-2.3704,7.5286,0;;-7.8468,5.2571,0;-.8675,.4975,0;.8675,.4975,0;-6.9792,5.7545,0;-7.8556,4.2571,0;-.8675,1.5027,0;.8675,1.5027,0;-6.1117,5.2468,0;-6.988,3.7494,0;-1.1275,3.3488,0;-4.3871,4.5388,0;0,2.0104,0;-6.1117,4.2417,0;-1.7284,6.762,0;-3.3554,7.356,0;-3.1038,2.9948,0;-1.1666,10.8262,0;-.2014,9.6787,0;-2.644,10.5705,0;-.7164,8.265,0;-3.161,9.1575,0;-.9347,5.1448,0;-3.3773,6.0366,0;.321,-.3833,0;-.321,-.3833,0;-8.3398,5.1737,0;-8.0155,5.7278,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-7.2991,6.1388,0;-6.6559,6.136,0;-8.0298,3.7885,0;-8.3473,4.3478,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.9388,5.716,0;-5.6194,5.159,0;-6.6704,3.3632,0;-7.3124,3.3689,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.3022,4.046,0;-4.472,5.0315,0;-1.2359,6.8483,0;-2.7827,2.6114,0;.3221,2.3928,0;-5.9444,3.7705,0;

Duplicates CHEMBL101272_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p7.sdf

Formula	C₂₅H₃₅N₃O₂
MW	409.57
InChIKey	OMQKGERPLBWQDT-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	4.16
logP	4.9935
PSA	58.21
MR	132.001
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.14199
PM7_Total_Energy_ev	-4678.59943
PM7_Electronic_Energy_ev	-43637.9769
PM7_Dipole_Debye	15.83086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.843
PM7_LUMO_Energy_ev	-6.61
PM7_COSMO_Area_square_ang	446.5
PM7_COSMO_Volue_cubic_ang	529.8
PM7_Electron_Affinity_ev	6.61
PM7_Ionization_Energy_ev	13.843
PM7_Energy_Gap_ev	7.233
PM7_Global_Hardness_ev	3.6165
PM7_Global_Softness_ev	0.27651043826904464
PM7_Chemical_Potential_ev	-10.2265
PM7_Electronigativity_ev	10.2265
PM7_Back_Donation_Energy_ev	-0.904125
PM7_Electrophilicity_ev	14.458910859947464
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(piperidin-1-ium-1-ylmethyl)phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cc(c(c(c2)C[NH+]3CCCCC3)O)C[NH+]4CCCCC4
Canonical_SMILES	O=C(c1ccccc1)Nc1cc(C[NH+]2CCCCC2)c(c(c1)C[NH+]1CCCCC1)O
InChI	1/C25H33N3O2/c29-24-21(18-27-12-6-2-7-13-27)16-23(26-25(30)20-10-4-1-5-11-20)17-22(24)19-28-14-8-3-9-15-28/h1,4-5,10-11,16-17,29H,2-3,6-9,12-15,18-19H2,(H,26,30)/p+2/fC25H35N3O2/h26-28H/q+2
InChI_3D	1S/C25H33N3O2/c29-24-21(18-27-12-6-2-7-13-27)16-23(26-25(30)20-10-4-1-5-11-20)17-22(24)19-28-14-8-3-9-15-28/h1,4-5,10-11,16-17,29H,2-3,6-9,12-15,18-19H2,(H,26,30)/p+2
AuxInfo	1/1/N:1,14,15,2,3,16,17,18,19,4,5,20,21,22,23,6,7,24,25,8,9,10,11,12,13,28,26,27,30,29/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(21,22)(27,28)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d7;s9d10;s8;;;s14;s14;s15;s15;s16;s17;s18;s19;s9;s10;s20s21s24;s22s23s25;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;s26;s27;/rC:-1.338,10.3565,0;-.6938,9.5917,0;-2.3236,10.1867,0;-1.0385,8.6474,0;-2.6683,9.2424,0;-1.4271,5.0578,0;-3.0569,5.6528,0;-2.0275,8.468,0;-1.7718,4.1135,0;-3.4016,4.7085,0;-2.0714,5.8226,0;-2.7608,3.9341,0;-2.3704,7.5286,0;;-7.8468,5.2571,0;-.8675,.4975,0;.8675,.4975,0;-6.9792,5.7545,0;-7.8556,4.2571,0;-.8675,1.5027,0;.8675,1.5027,0;-6.1117,5.2468,0;-6.988,3.7494,0;-1.1275,3.3488,0;-4.3871,4.5388,0;0,2.0104,0;-6.1117,4.2417,0;-1.7284,6.762,0;-3.3554,7.356,0;-3.1038,2.9948,0;-1.1666,10.8262,0;-.2014,9.6787,0;-2.644,10.5705,0;-.7164,8.265,0;-3.161,9.1575,0;-.9347,5.1448,0;-3.3773,6.0366,0;.321,-.3833,0;-.321,-.3833,0;-8.3398,5.1737,0;-8.0155,5.7278,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-7.2991,6.1388,0;-6.6559,6.136,0;-8.0298,3.7885,0;-8.3473,4.3478,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.9388,5.716,0;-5.6194,5.159,0;-6.6704,3.3632,0;-7.3124,3.3689,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.3022,4.046,0;-4.472,5.0315,0;-1.2359,6.8483,0;-2.7827,2.6114,0;.3221,2.3928,0;-5.9444,3.7705,0;
Duplicates	CHEMBL101272_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101272_p7.sdf