CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101841_s0 (1979)

Formula C₂₁H₂₁NO₂

MW 319.4

InChIKey NPRFWBSSEJXAEN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.4077

PSA 50.19

MR 97.2048

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.87879

PM7_Total_Energy_ev -3637.95412

PM7_Electronic_Energy_ev -28876.21019

PM7_Dipole_Debye 1.5649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 340.3

PM7_COSMO_Volue_cubic_ang 426.05

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 2.705956357158762

OPENEYE_Name (~{E},2~{R})-7-phenyl-2-prop-2-ynyl-7-(3-pyridyl)hept-6-enoic acid

SMILES C#CCC(C(=O)O)CCCC=C(c1ccccc1)c2cccnc2

Canonical_SMILES C#CC[C@H](C(=O)O)CCC/C=C(/c1cccnc1)c1ccccc1

InChI 1/C21H21NO2/c1-2-9-18(21(23)24)12-6-7-14-20(17-10-4-3-5-11-17)19-13-8-15-22-16-19/h1,3-5,8,10-11,13-16,18H,6-7,9,12H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H21NO2/c1-2-9-18(21(23)24)12-6-7-14-20(17-10-4-3-5-11-17)19-13-8-15-22-16-19/h1,3-5,8,10-11,13-16,18H,6-7,9,12H2,(H,23,24)/b20-14+/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,19,18,6,17,7,8,20,9,14,10,11,12,21,13,15,16,22,23,24/E:(4,5)(10,11)(23,24)/F:1,2,3,4,5,19,18,6,17,7,8,20,9,14,10,11,12,21,13,15,16,22,24,23/E:(4,5)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;s6;;d7s8;s9d11;;s12s13w14;;s2;s14;s18;s19;s16s17s20;d10s11;d16;s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:3.2587,7.119,0;3.2572,6.119,0;2.3774,-3.3901,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-.8675,.4975,0;1.5121,-1.8861,0;3.2471,-1.8887,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;3.2485,.119,0;2.3818,-.3797,0;2.2543,4.1205,0;3.2558,5.119,0;3.25,1.119,0;3.2514,2.119,0;3.2529,3.119,0;3.2543,4.119,0;0,2.0104,0;1.7556,4.9872,0;1.7531,3.2552,0;3.2594,7.619,0;2.3767,-3.8901,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-1.3001,.2469,0;1.0787,-1.6368,0;3.6812,-1.6406,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;3.7558,5.1183,0;2.7558,5.1198,0;2.75,1.1198,0;3.75,1.1183,0;2.7514,2.1198,0;3.7514,2.1183,0;2.7529,3.1198,0;3.7529,3.1183,0;3.7543,4.1183,0;1.2531,3.2559,0;

Duplicates CHEMBL101841_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101841_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101841_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101841_s0.sdf

Formula	C₂₁H₂₁NO₂
MW	319.4
InChIKey	NPRFWBSSEJXAEN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.4077
PSA	50.19
MR	97.2048
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.87879
PM7_Total_Energy_ev	-3637.95412
PM7_Electronic_Energy_ev	-28876.21019
PM7_Dipole_Debye	1.5649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	340.3
PM7_COSMO_Volue_cubic_ang	426.05
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	2.705956357158762
OPENEYE_Name	(~{E},2~{R})-7-phenyl-2-prop-2-ynyl-7-(3-pyridyl)hept-6-enoic acid
SMILES	C#CCC(C(=O)O)CCCC=C(c1ccccc1)c2cccnc2
Canonical_SMILES	C#CC[C@H](C(=O)O)CCC/C=C(/c1cccnc1)c1ccccc1
InChI	1/C21H21NO2/c1-2-9-18(21(23)24)12-6-7-14-20(17-10-4-3-5-11-17)19-13-8-15-22-16-19/h1,3-5,8,10-11,13-16,18H,6-7,9,12H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H21NO2/c1-2-9-18(21(23)24)12-6-7-14-20(17-10-4-3-5-11-17)19-13-8-15-22-16-19/h1,3-5,8,10-11,13-16,18H,6-7,9,12H2,(H,23,24)/b20-14+/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,19,18,6,17,7,8,20,9,14,10,11,12,21,13,15,16,22,23,24/E:(4,5)(10,11)(23,24)/F:1,2,3,4,5,19,18,6,17,7,8,20,9,14,10,11,12,21,13,15,16,22,24,23/E:(4,5)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;s6;;d7s8;s9d11;;s12s13w14;;s2;s14;s18;s19;s16s17s20;d10s11;d16;s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:3.2587,7.119,0;3.2572,6.119,0;2.3774,-3.3901,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-.8675,.4975,0;1.5121,-1.8861,0;3.2471,-1.8887,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;3.2485,.119,0;2.3818,-.3797,0;2.2543,4.1205,0;3.2558,5.119,0;3.25,1.119,0;3.2514,2.119,0;3.2529,3.119,0;3.2543,4.119,0;0,2.0104,0;1.7556,4.9872,0;1.7531,3.2552,0;3.2594,7.619,0;2.3767,-3.8901,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-1.3001,.2469,0;1.0787,-1.6368,0;3.6812,-1.6406,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;3.7558,5.1183,0;2.7558,5.1198,0;2.75,1.1198,0;3.75,1.1183,0;2.7514,2.1198,0;3.7514,2.1183,0;2.7529,3.1198,0;3.7529,3.1183,0;3.7543,4.1183,0;1.2531,3.2559,0;
Duplicates	CHEMBL101841_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101841_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101841_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101841_s0.sdf