CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189679_p0 (2531778)

Formula C₂₁H₂₉N₃O

MW 339.48

InChIKey PEJIREUKMAPHHU-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.4598

PSA 45.23

MR 102.703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.573

PM7_Total_Energy_ev -3825.62054

PM7_Electronic_Energy_ev -35486.40685

PM7_Dipole_Debye 3.77688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 333.65

PM7_COSMO_Volue_cubic_ang 427.21

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 2.510388572602418

OPENEYE_Name (1~{R},2~{R})-~{N}-(1-adamantyl)-1-(2-pyridylmethyl)pyrrolidine-2-carboxamide

SMILES c1ccnc(c1)CN2CCCC2C(=O)NC34CC5CC(C3)CC(C5)C4

Canonical_SMILES O=C([C@H]1CCCN1Cc1ccccn1)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C21H29N3O/c25-20(19-5-3-7-24(19)14-18-4-1-2-6-22-18)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h1-2,4,6,15-17,19H,3,5,7-14H2,(H,23,25)/f/h23H

InChI_3D 1S/C21H29N3O/c25-20(19-5-3-7-24(19)14-18-4-1-2-6-22-18)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h1-2,4,6,15-17,19H,3,5,7-14H2,(H,23,25)/t15-,16+,17-,19-,21-/m1/s1

AuxInfo 1/1/N:1,2,7,3,8,4,15,9,10,11,12,13,14,21,17,18,19,5,16,6,20,22,24,23,25/E:(8,9,10)(11,12,13)(15,16,17)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;;;;;;;s7;s6s8;s9s10s12;s9s11s13;s10s11s14;s12s13s14;s5;d4s5;s15s16s21;s6s20;d6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5403,5.2377,0;4.1903,2.8281,0;3.6935,3.6976,0;-.425,8.802,0;1.6197,9.048,0;1.398,8.3712,0;.7346,7.4589,0;.556,6.9085,0;2.4873,7.1199,0;3.516,2.0897,0;2.7124,3.4961,0;.6565,8.5825,0;.4853,7.9625,0;2.4011,8.1984,0;1.5309,6.6452,0;1.735,2.0001,0;0,2.0104,0;2.6025,2.4976,0;1.6293,5.6501,0;3.3529,5.8204,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5964,3.1198,0;4.5226,2.4544,0;3.5418,4.1741,0;4.1513,3.8986,0;-.4957,9.297,0;-.8676,8.5694,0;2.019,9.3489,0;1.3592,9.4748,0;1.6363,8.8107,0;1.0581,8.738,0;.2466,7.5676,0;.4915,7.0219,0;.0565,6.9301,0;.4795,6.4144,0;2.651,6.6475,0;2.9766,7.2226,0;3.919,1.7938,0;3.2647,1.6575,0;2.2124,3.4989,0;.5942,9.0786,0;.0343,7.7467,0;2.8593,8.3985,0;1.4863,2.4339,0;1.9837,1.5664,0;1.2229,5.3587,0;

Duplicates CHEMBL5189679_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p0.sdf

Formula	C₂₁H₂₉N₃O
MW	339.48
InChIKey	PEJIREUKMAPHHU-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.4598
PSA	45.23
MR	102.703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.573
PM7_Total_Energy_ev	-3825.62054
PM7_Electronic_Energy_ev	-35486.40685
PM7_Dipole_Debye	3.77688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	333.65
PM7_COSMO_Volue_cubic_ang	427.21
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	2.510388572602418
OPENEYE_Name	(1~{R},2~{R})-~{N}-(1-adamantyl)-1-(2-pyridylmethyl)pyrrolidine-2-carboxamide
SMILES	c1ccnc(c1)CN2CCCC2C(=O)NC34CC5CC(C3)CC(C5)C4
Canonical_SMILES	O=C([C@H]1CCCN1Cc1ccccn1)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C21H29N3O/c25-20(19-5-3-7-24(19)14-18-4-1-2-6-22-18)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h1-2,4,6,15-17,19H,3,5,7-14H2,(H,23,25)/f/h23H
InChI_3D	1S/C21H29N3O/c25-20(19-5-3-7-24(19)14-18-4-1-2-6-22-18)23-21-11-15-8-16(12-21)10-17(9-15)13-21/h1-2,4,6,15-17,19H,3,5,7-14H2,(H,23,25)/t15-,16+,17-,19-,21-/m1/s1
AuxInfo	1/1/N:1,2,7,3,8,4,15,9,10,11,12,13,14,21,17,18,19,5,16,6,20,22,24,23,25/E:(8,9,10)(11,12,13)(15,16,17)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;;;;;;;s7;s6s8;s9s10s12;s9s11s13;s10s11s14;s12s13s14;s5;d4s5;s15s16s21;s6s20;d6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5403,5.2377,0;4.1903,2.8281,0;3.6935,3.6976,0;-.425,8.802,0;1.6197,9.048,0;1.398,8.3712,0;.7346,7.4589,0;.556,6.9085,0;2.4873,7.1199,0;3.516,2.0897,0;2.7124,3.4961,0;.6565,8.5825,0;.4853,7.9625,0;2.4011,8.1984,0;1.5309,6.6452,0;1.735,2.0001,0;0,2.0104,0;2.6025,2.4976,0;1.6293,5.6501,0;3.3529,5.8204,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.5964,3.1198,0;4.5226,2.4544,0;3.5418,4.1741,0;4.1513,3.8986,0;-.4957,9.297,0;-.8676,8.5694,0;2.019,9.3489,0;1.3592,9.4748,0;1.6363,8.8107,0;1.0581,8.738,0;.2466,7.5676,0;.4915,7.0219,0;.0565,6.9301,0;.4795,6.4144,0;2.651,6.6475,0;2.9766,7.2226,0;3.919,1.7938,0;3.2647,1.6575,0;2.2124,3.4989,0;.5942,9.0786,0;.0343,7.7467,0;2.8593,8.3985,0;1.4863,2.4339,0;1.9837,1.5664,0;1.2229,5.3587,0;
Duplicates	CHEMBL5189679_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189679_p0.sdf