CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101875_p0 (2017)

Formula C₁₆H₂₃N₃O₂

MW 289.38

InChIKey CFKWFZNNKRWQRF-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.5424

PSA 67.59

MR 86.5666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.35442

PM7_Total_Energy_ev -3425.0236

PM7_Electronic_Energy_ev -26138.81912

PM7_Dipole_Debye 4.11452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev 0.028

PM7_COSMO_Area_square_ang 316.32

PM7_COSMO_Volue_cubic_ang 362.8

PM7_Electron_Affinity_ev -0.028

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.1548397949833924

OPENEYE_Name 4-amino-2-methoxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide

SMILES c1cc(cc(c1C(=O)NC2CC3CCC(C2)N3C)OC)N

Canonical_SMILES COc1cc(N)ccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C

InChI 1/C16H23N3O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-6-3-10(17)7-15(14)21-2/h3,6-7,11-13H,4-5,8-9,17H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C16H23N3O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-6-3-10(17)7-15(14)21-2/h3,6-7,11-13H,4-5,8-9,17H2,1-2H3,(H,18,20)/t11-,12-,13+

AuxInfo 1/1/N:15,16,2,8,9,1,3,10,11,5,14,12,13,4,6,7,18,19,17,20,21/E:(4,5)(8,9)(12,13)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;;;s8s10;s9s11;s10s11;;;s12s13s15;s5;s7s14;d7;s6s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s18;s19;/rC:3.7025,-.5953,0;4.6901,-.7526,0;4.9678,.9602,0;3.3457,.3444,0;5.3245,.0204,0;3.9766,1.127,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;2.6346,2.222,0;-1.9728,3.8288,0;6.3114,-.1411,0;.9876,-.1572,0;1.2598,1.5533,0;3.6217,2.0619,0;3.3869,-.9832,0;4.8675,-1.22,0;5.285,1.3467,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;2.5545,1.7284,0;2.7146,2.7155,0;2.141,2.302,0;6.6281,.2459,0;6.4882,-.6088,0;1.1664,-.6241,0;

Duplicates CHEMBL101875_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p0.sdf

Formula	C₁₆H₂₃N₃O₂
MW	289.38
InChIKey	CFKWFZNNKRWQRF-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.5424
PSA	67.59
MR	86.5666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.35442
PM7_Total_Energy_ev	-3425.0236
PM7_Electronic_Energy_ev	-26138.81912
PM7_Dipole_Debye	4.11452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	0.028
PM7_COSMO_Area_square_ang	316.32
PM7_COSMO_Volue_cubic_ang	362.8
PM7_Electron_Affinity_ev	-0.028
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.1548397949833924
OPENEYE_Name	4-amino-2-methoxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILES	c1cc(cc(c1C(=O)NC2CC3CCC(C2)N3C)OC)N
Canonical_SMILES	COc1cc(N)ccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChI	1/C16H23N3O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-6-3-10(17)7-15(14)21-2/h3,6-7,11-13H,4-5,8-9,17H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C16H23N3O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-6-3-10(17)7-15(14)21-2/h3,6-7,11-13H,4-5,8-9,17H2,1-2H3,(H,18,20)/t11-,12-,13+
AuxInfo	1/1/N:15,16,2,8,9,1,3,10,11,5,14,12,13,4,6,7,18,19,17,20,21/E:(4,5)(8,9)(12,13)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;;;s8s10;s9s11;s10s11;;;s12s13s15;s5;s7s14;d7;s6s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s18;s19;/rC:3.7025,-.5953,0;4.6901,-.7526,0;4.9678,.9602,0;3.3457,.3444,0;5.3245,.0204,0;3.9766,1.127,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;2.6346,2.222,0;-1.9728,3.8288,0;6.3114,-.1411,0;.9876,-.1572,0;1.2598,1.5533,0;3.6217,2.0619,0;3.3869,-.9832,0;4.8675,-1.22,0;5.285,1.3467,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;2.5545,1.7284,0;2.7146,2.7155,0;2.141,2.302,0;6.6281,.2459,0;6.4882,-.6088,0;1.1664,-.6241,0;
Duplicates	CHEMBL101875_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p0.sdf