CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105267_p0 (5466)

Formula C₂₀H₂₃N₃O

MW 321.42

InChIKey RRBSCZCNYAJFEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.66538

PSA 62.28

MR 99.3314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.48763

PM7_Total_Energy_ev -3619.64378

PM7_Electronic_Energy_ev -26724.80704

PM7_Dipole_Debye 8.05171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 380.16

PM7_COSMO_Volue_cubic_ang 413.95

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 2.9640121951219514

OPENEYE_Name 4-[4-[3-[(1~{R},3~{R})-3-aminopyrrolidin-1-yl]propoxy]phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC(C3)N

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CC[C@H](C1)N

InChI 1/C20H23N3O/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-23-12-10-19(22)15-23/h2-9,19H,1,10-13,15,22H2

InChI_3D 1S/C20H23N3O/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-23-12-10-19(22)15-23/h2-9,19H,1,10-13,15,22H2/t19-/m1/s1

AuxInfo 1/0/N:18,2,3,4,5,6,7,8,9,14,19,15,20,1,16,10,11,12,17,13,21,23,22,24/E:(2,3)(4,5)(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;;s14s16;;s18;s18;t1;s15s16s19;s17;s13s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;s23;/rC:6.5695,9.0623,0;5.7087,7.5609,0;4.8389,9.0622,0;4.8389,7.057,0;3.9691,8.5582,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;5.7042,8.561,0;3.9647,7.5531,0;3.0995,7.0518,0;1.3599,6.0439,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;7.4348,9.5636,0;.5008,1.5426,0;2.7127,-.3666,0;.4947,5.5426,0;6.1424,7.3122,0;4.8388,9.5622,0;4.8412,6.557,0;3.5365,8.8089,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.0478,.0044,0;2.8664,-.8424,0;

Duplicates CHEMBL105267_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105267_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105267_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105267_p0.sdf

Formula	C₂₀H₂₃N₃O
MW	321.42
InChIKey	RRBSCZCNYAJFEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.66538
PSA	62.28
MR	99.3314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.48763
PM7_Total_Energy_ev	-3619.64378
PM7_Electronic_Energy_ev	-26724.80704
PM7_Dipole_Debye	8.05171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	380.16
PM7_COSMO_Volue_cubic_ang	413.95
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	2.9640121951219514
OPENEYE_Name	4-[4-[3-[(1~{R},3~{R})-3-aminopyrrolidin-1-yl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC(C3)N
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CC[C@H](C1)N
InChI	1/C20H23N3O/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-23-12-10-19(22)15-23/h2-9,19H,1,10-13,15,22H2
InChI_3D	1S/C20H23N3O/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-23-12-10-19(22)15-23/h2-9,19H,1,10-13,15,22H2/t19-/m1/s1
AuxInfo	1/0/N:18,2,3,4,5,6,7,8,9,14,19,15,20,1,16,10,11,12,17,13,21,23,22,24/E:(2,3)(4,5)(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;;s14s16;;s18;s18;t1;s15s16s19;s17;s13s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s23;s23;/rC:6.5695,9.0623,0;5.7087,7.5609,0;4.8389,9.0622,0;4.8389,7.057,0;3.9691,8.5582,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;5.7042,8.561,0;3.9647,7.5531,0;3.0995,7.0518,0;1.3599,6.0439,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;7.4348,9.5636,0;.5008,1.5426,0;2.7127,-.3666,0;.4947,5.5426,0;6.1424,7.3122,0;4.8388,9.5622,0;4.8412,6.557,0;3.5365,8.8089,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.0478,.0044,0;2.8664,-.8424,0;
Duplicates	CHEMBL105267_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105267_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105267_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105267_p0.sdf