CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102104_p0 (2269)

Formula C₂₄H₃₁N₃O₂

MW 393.53

InChIKey ROQGHVJLBHMQJB-UHFFFAOYNA-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.7362

PSA 47.02

MR 125.363

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.57426

PM7_Total_Energy_ev -4514.67769

PM7_Electronic_Energy_ev -40667.07643

PM7_Dipole_Debye 5.78222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 426.64

PM7_COSMO_Volue_cubic_ang 504.34

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -4.203

PM7_Electronigativity_ev 4.203

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 2.3085740982749607

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

SMILES c1ccc(cc1)C(=O)N(c2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4)C

Canonical_SMILES CN(C(=O)c1ccccc1)c1cc(CN2CCCC2)c(c(c1)CN1CCCC1)O

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

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

AuxInfo 1/0/N:22,1,2,3,14,15,16,17,4,5,18,19,20,21,6,7,23,24,8,9,10,11,12,13,27,25,26,29,28/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d7;s9d10;s8;;s14;;s16;s14;s15;s16;s17;;s9;s10;s18s19s23;s20s21s24;s11s13s22;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;s22;s23;s23;s24;s24;s29;/rC:6.3588,6.9171,0;5.4949,7.4209,0;6.3603,5.9171,0;4.6237,6.9195,0;5.4891,5.4157,0;1.369,4.044,0;.5036,5.5477,0;4.6163,5.9144,0;.4977,3.5426,0;-.3676,5.0464,0;1.3675,5.044,0;-.375,4.0413,0;3.0996,5.0415,0;;1.0015,0,0;-3.1737,7.2653,0;-3.6795,6.401,0;-.3065,.9518,0;1.3133,.9518,0;-2.1974,7.0491,0;-3.0156,5.6511,0;2.2357,6.5428,0;.4993,2.5426,0;-1.2315,5.5502,0;.5008,1.5426,0;-2.0953,6.0539,0;2.2342,5.5428,0;3.0981,4.0415,0;-1.2417,3.5425,0;6.7922,7.1665,0;5.4964,7.9208,0;6.7933,5.6671,0;4.1918,7.1714,0;5.4898,4.9157,0;1.802,3.794,0;.5051,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6291,7.4718,0;-3.0155,7.7397,0;-4.0169,6.0319,0;-4.0821,6.6976,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1419,7.546,0;-1.6974,7.0469,0;-2.7686,5.2164,0;-3.4223,5.3603,0;1.7357,6.5435,0;2.7357,6.542,0;2.2364,7.0428,0;.9993,2.5434,0;-.0007,2.5418,0;-1.4833,5.1183,0;-.9796,5.9821,0;-1.2424,3.0425,0;

Duplicates CHEMBL102104_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p0.sdf

Formula	C₂₄H₃₁N₃O₂
MW	393.53
InChIKey	ROQGHVJLBHMQJB-UHFFFAOYNA-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.7362
PSA	47.02
MR	125.363
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.57426
PM7_Total_Energy_ev	-4514.67769
PM7_Electronic_Energy_ev	-40667.07643
PM7_Dipole_Debye	5.78222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	426.64
PM7_COSMO_Volue_cubic_ang	504.34
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-4.203
PM7_Electronigativity_ev	4.203
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	2.3085740982749607
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)C(=O)N(c2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4)C
Canonical_SMILES	CN(C(=O)c1ccccc1)c1cc(CN2CCCC2)c(c(c1)CN1CCCC1)O
InChI	1/C24H31N3O2/c1-25(24(29)19-9-3-2-4-10-19)22-15-20(17-26-11-5-6-12-26)23(28)21(16-22)18-27-13-7-8-14-27/h2-4,9-10,15-16,28H,5-8,11-14,17-18H2,1H3
InChI_3D	1S/C24H31N3O2/c1-25(24(29)19-9-3-2-4-10-19)22-15-20(17-26-11-5-6-12-26)23(28)21(16-22)18-27-13-7-8-14-27/h2-4,9-10,15-16,28H,5-8,11-14,17-18H2,1H3
AuxInfo	1/0/N:22,1,2,3,14,15,16,17,4,5,18,19,20,21,6,7,23,24,8,9,10,11,12,13,27,25,26,29,28/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s6d7;s9d10;s8;;s14;;s16;s14;s15;s16;s17;;s9;s10;s18s19s23;s20s21s24;s11s13s22;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;s22;s23;s23;s24;s24;s29;/rC:6.3588,6.9171,0;5.4949,7.4209,0;6.3603,5.9171,0;4.6237,6.9195,0;5.4891,5.4157,0;1.369,4.044,0;.5036,5.5477,0;4.6163,5.9144,0;.4977,3.5426,0;-.3676,5.0464,0;1.3675,5.044,0;-.375,4.0413,0;3.0996,5.0415,0;;1.0015,0,0;-3.1737,7.2653,0;-3.6795,6.401,0;-.3065,.9518,0;1.3133,.9518,0;-2.1974,7.0491,0;-3.0156,5.6511,0;2.2357,6.5428,0;.4993,2.5426,0;-1.2315,5.5502,0;.5008,1.5426,0;-2.0953,6.0539,0;2.2342,5.5428,0;3.0981,4.0415,0;-1.2417,3.5425,0;6.7922,7.1665,0;5.4964,7.9208,0;6.7933,5.6671,0;4.1918,7.1714,0;5.4898,4.9157,0;1.802,3.794,0;.5051,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6291,7.4718,0;-3.0155,7.7397,0;-4.0169,6.0319,0;-4.0821,6.6976,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1419,7.546,0;-1.6974,7.0469,0;-2.7686,5.2164,0;-3.4223,5.3603,0;1.7357,6.5435,0;2.7357,6.542,0;2.2364,7.0428,0;.9993,2.5434,0;-.0007,2.5418,0;-1.4833,5.1183,0;-.9796,5.9821,0;-1.2424,3.0425,0;
Duplicates	CHEMBL102104_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102104_p0.sdf