CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195173 (2537855)

Formula C₂₀H₂₃N₃O

MW 321.42

InChIKey QRXBMSIXWPKKJX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.0221

PSA 57.78

MR 93.9409

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.42103

PM7_Total_Energy_ev -3621.58148

PM7_Electronic_Energy_ev -29227.35888

PM7_Dipole_Debye 3.39843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 338.45

PM7_COSMO_Volue_cubic_ang 387.41

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 2.5366716001839293

OPENEYE_Name ~{N}-(2-adamantyl)-4-(2-pyridyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1ccnc(c1)c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5

Canonical_SMILES O=C(c1[nH]cc(c1)c1ccccn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C20H23N3O/c24-20(18-10-16(11-22-18)17-3-1-2-4-21-17)23-19-14-6-12-5-13(8-14)9-15(19)7-12/h1-4,10-15,19,22H,5-9H2,(H,23,24)/f/h23H

InChI_3D 1S/C20H23N3O/c24-20(18-10-16(11-22-18)17-3-1-2-4-21-17)23-19-14-6-12-5-13(8-14)9-15(19)7-12/h1-4,10-15,19,22H,5-9H2,(H,23,24)/t12-,13+,14-,15+,19-

AuxInfo 1/1/N:1,2,3,5,11,12,13,14,15,4,6,16,17,18,19,7,8,9,20,10,21,22,23,24/E:(6,7,8,9)(12,13)(14,15)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s4d6;d3s7;d4;s9;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;d5s8;s6s9;s10s20;d10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;1.8414,2.996,0;-.8675,1.5027,0;2.6483,1.589,0;1.735,2.0001,0;.8675,1.5027,0;2.8204,3.1996,0;3.2284,4.1126,0;2.384,9.7399,0;4.0429,8.5195,0;2.3099,7.967,0;3.418,8.178,0;1.803,7.688,0;3.0221,8.8395,0;2.4729,8.5048,0;4.031,7.3653,0;2.3335,6.8287,0;3.3556,6.5202,0;0,2.0104,0;3.3221,2.3341,0;2.6416,4.9224,0;4.223,4.2158,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.4709,3.3317,0;-1.3012,1.7514,0;2.7507,1.0996,0;2.6713,10.1491,0;1.9021,9.8733,0;4.54,8.4655,0;4.1452,9.0089,0;2.0285,8.3803,0;1.8336,7.8148,0;3.8927,8.3352,0;3.4213,8.678,0;1.4536,8.0457,0;1.409,7.3801,0;3.3163,9.2438,0;1.9964,8.6562,0;4.502,7.1975,0;2.0287,6.4323,0;3.7825,6.26,0;3.8193,2.2817,0;2.1443,4.8708,0;

Duplicates CHEMBL5195173

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195173.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195173.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195173.sdf

Formula	C₂₀H₂₃N₃O
MW	321.42
InChIKey	QRXBMSIXWPKKJX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.0221
PSA	57.78
MR	93.9409
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.42103
PM7_Total_Energy_ev	-3621.58148
PM7_Electronic_Energy_ev	-29227.35888
PM7_Dipole_Debye	3.39843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	338.45
PM7_COSMO_Volue_cubic_ang	387.41
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	2.5366716001839293
OPENEYE_Name	~{N}-(2-adamantyl)-4-(2-pyridyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1ccnc(c1)c2cc([nH]c2)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical_SMILES	O=C(c1[nH]cc(c1)c1ccccn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C20H23N3O/c24-20(18-10-16(11-22-18)17-3-1-2-4-21-17)23-19-14-6-12-5-13(8-14)9-15(19)7-12/h1-4,10-15,19,22H,5-9H2,(H,23,24)/f/h23H
InChI_3D	1S/C20H23N3O/c24-20(18-10-16(11-22-18)17-3-1-2-4-21-17)23-19-14-6-12-5-13(8-14)9-15(19)7-12/h1-4,10-15,19,22H,5-9H2,(H,23,24)/t12-,13+,14-,15+,19-
AuxInfo	1/1/N:1,2,3,5,11,12,13,14,15,4,6,16,17,18,19,7,8,9,20,10,21,22,23,24/E:(6,7,8,9)(12,13)(14,15)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s4d6;d3s7;d4;s9;;;;;;s11s12s13;s11s14s15;s12s14;s13s15;s18s19;d5s8;s6s9;s10s20;d10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;1.8414,2.996,0;-.8675,1.5027,0;2.6483,1.589,0;1.735,2.0001,0;.8675,1.5027,0;2.8204,3.1996,0;3.2284,4.1126,0;2.384,9.7399,0;4.0429,8.5195,0;2.3099,7.967,0;3.418,8.178,0;1.803,7.688,0;3.0221,8.8395,0;2.4729,8.5048,0;4.031,7.3653,0;2.3335,6.8287,0;3.3556,6.5202,0;0,2.0104,0;3.3221,2.3341,0;2.6416,4.9224,0;4.223,4.2158,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.4709,3.3317,0;-1.3012,1.7514,0;2.7507,1.0996,0;2.6713,10.1491,0;1.9021,9.8733,0;4.54,8.4655,0;4.1452,9.0089,0;2.0285,8.3803,0;1.8336,7.8148,0;3.8927,8.3352,0;3.4213,8.678,0;1.4536,8.0457,0;1.409,7.3801,0;3.3163,9.2438,0;1.9964,8.6562,0;4.502,7.1975,0;2.0287,6.4323,0;3.7825,6.26,0;3.8193,2.2817,0;2.1443,4.8708,0;
Duplicates	CHEMBL5195173
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195173.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195173.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195173.sdf