CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100806_p0 (849)

Formula C₂₄H₃₁N₃O₂

MW 393.53

InChIKey XUNLQMPAUYFPGZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.0933

PSA 55.81

MR 125.427

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.15326

PM7_Total_Energy_ev -4515.37831

PM7_Electronic_Energy_ev -40252.7549

PM7_Dipole_Debye 5.23523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.148

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 431.83

PM7_COSMO_Volue_cubic_ang 500.25

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.148

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.24

PM7_Electronigativity_ev 4.24

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.3001023541453427

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

SMILES c1ccc(c(c1)C(=O)Nc2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4)C

Canonical_SMILES Oc1c(CN2CCCC2)cc(cc1CN1CCCC1)NC(=O)c1ccccc1C

InChI 1/C24H31N3O2/c1-18-8-2-3-9-22(18)24(29)25-21-14-19(16-26-10-4-5-11-26)23(28)20(15-21)17-27-12-6-7-13-27/h2-3,8-9,14-15,28H,4-7,10-13,16-17H2,1H3,(H,25,29)/f/h25H

InChI_3D 1S/C24H31N3O2/c1-18-8-2-3-9-22(18)24(29)25-21-14-19(16-26-10-4-5-11-26)23(28)20(15-21)17-27-12-6-7-13-27/h2-3,8-9,14-15,28H,4-7,10-13,16-17H2,1H3,(H,25,29)

AuxInfo 1/1/N:22,2,1,14,15,16,17,4,3,18,19,20,21,5,6,23,24,8,9,10,11,7,12,13,27,25,26,29,28/E:(4,5,6,7)(10,11,12,13)(14,15)(16,17)(19,20)(26,27)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s6;s5d6;s9d10;s7;;s14;;s16;s14;s15;s16;s17;s8;s9;s10;s18s19s23;s20s21s24;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s29;/rC:-3.8527,7.0206,0;-3.863,8.0206,0;-2.9844,6.5245,0;-2.9962,8.5296,0;-.375,4.0413,0;.4857,5.5477,0;-2.1176,7.0335,0;-2.1191,8.0387,0;.4977,3.5426,0;1.3585,5.049,0;-.3766,5.0413,0;1.3689,4.0439,0;-1.2493,6.5374,0;;1.0015,0,0;4.1578,7.2765,0;4.6663,6.4137,0;-.3065,.9518,0;1.3133,.9518,0;3.1822,7.0573,0;4.0046,5.6619,0;-1.2568,8.5451,0;.4993,2.5426,0;2.2208,5.5554,0;.5008,1.5426,0;3.0831,6.0619,0;-1.2449,5.5374,0;-.3856,7.0413,0;2.2372,3.5478,0;-4.2838,6.7674,0;-4.2982,8.2667,0;-2.9814,6.0245,0;-3.0014,9.0296,0;-.8073,3.79,0;.4828,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.6125,7.4844,0;3.9982,7.7504,0;5.0047,6.0457,0;5.0679,6.7116,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.1251,7.5541,0;2.6822,7.0536,0;3.7589,5.2264,0;4.4122,5.3723,0;-1.5101,8.9763,0;-1.0036,8.114,0;-.8257,8.7983,0;.9993,2.5434,0;-.0007,2.5418,0;2.474,5.1243,0;1.9676,5.9866,0;-1.6768,5.2855,0;2.2394,3.0478,0;

Duplicates CHEMBL100806_p0;CHEMBL540771_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p0.sdf

Formula	C₂₄H₃₁N₃O₂
MW	393.53
InChIKey	XUNLQMPAUYFPGZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.0933
PSA	55.81
MR	125.427
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.15326
PM7_Total_Energy_ev	-4515.37831
PM7_Electronic_Energy_ev	-40252.7549
PM7_Dipole_Debye	5.23523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.148
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	431.83
PM7_COSMO_Volue_cubic_ang	500.25
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.148
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.24
PM7_Electronigativity_ev	4.24
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.3001023541453427
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4)C
Canonical_SMILES	Oc1c(CN2CCCC2)cc(cc1CN1CCCC1)NC(=O)c1ccccc1C
InChI	1/C24H31N3O2/c1-18-8-2-3-9-22(18)24(29)25-21-14-19(16-26-10-4-5-11-26)23(28)20(15-21)17-27-12-6-7-13-27/h2-3,8-9,14-15,28H,4-7,10-13,16-17H2,1H3,(H,25,29)/f/h25H
InChI_3D	1S/C24H31N3O2/c1-18-8-2-3-9-22(18)24(29)25-21-14-19(16-26-10-4-5-11-26)23(28)20(15-21)17-27-12-6-7-13-27/h2-3,8-9,14-15,28H,4-7,10-13,16-17H2,1H3,(H,25,29)
AuxInfo	1/1/N:22,2,1,14,15,16,17,4,3,18,19,20,21,5,6,23,24,8,9,10,11,7,12,13,27,25,26,29,28/E:(4,5,6,7)(10,11,12,13)(14,15)(16,17)(19,20)(26,27)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s6;s5d6;s9d10;s7;;s14;;s16;s14;s15;s16;s17;s8;s9;s10;s18s19s23;s20s21s24;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s29;/rC:-3.8527,7.0206,0;-3.863,8.0206,0;-2.9844,6.5245,0;-2.9962,8.5296,0;-.375,4.0413,0;.4857,5.5477,0;-2.1176,7.0335,0;-2.1191,8.0387,0;.4977,3.5426,0;1.3585,5.049,0;-.3766,5.0413,0;1.3689,4.0439,0;-1.2493,6.5374,0;;1.0015,0,0;4.1578,7.2765,0;4.6663,6.4137,0;-.3065,.9518,0;1.3133,.9518,0;3.1822,7.0573,0;4.0046,5.6619,0;-1.2568,8.5451,0;.4993,2.5426,0;2.2208,5.5554,0;.5008,1.5426,0;3.0831,6.0619,0;-1.2449,5.5374,0;-.3856,7.0413,0;2.2372,3.5478,0;-4.2838,6.7674,0;-4.2982,8.2667,0;-2.9814,6.0245,0;-3.0014,9.0296,0;-.8073,3.79,0;.4828,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.6125,7.4844,0;3.9982,7.7504,0;5.0047,6.0457,0;5.0679,6.7116,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.1251,7.5541,0;2.6822,7.0536,0;3.7589,5.2264,0;4.4122,5.3723,0;-1.5101,8.9763,0;-1.0036,8.114,0;-.8257,8.7983,0;.9993,2.5434,0;-.0007,2.5418,0;2.474,5.1243,0;1.9676,5.9866,0;-1.6768,5.2855,0;2.2394,3.0478,0;
Duplicates	CHEMBL100806_p0;CHEMBL540771_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p0.sdf