CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101443_p7 (1523)

Formula C₁₆H₁₉N₂O

MW 255.34

InChIKey YZCBGWUOQZNSMJ-BNCZKMOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.2415

PSA 37.3

MR 83.4719

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.92342

PM7_Total_Energy_ev -2882.36897

PM7_Electronic_Energy_ev -20595.93499

PM7_Dipole_Debye 18.76631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.382

PM7_LUMO_Energy_ev -3.927

PM7_COSMO_Area_square_ang 294.12

PM7_COSMO_Volue_cubic_ang 324.38

PM7_Electron_Affinity_ev 3.927

PM7_Ionization_Energy_ev 11.382

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -7.6545

PM7_Electronigativity_ev 7.6545

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 7.859338732394366

OPENEYE_Name 1-[3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indol-5-yl]ethanone

SMILES c1cc2c(cc1C(=O)C)c(c[nH]2)C3=CCC[NH+](C3)C

Canonical_SMILES C[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)C

InChI 1/C16H18N2O/c1-11(19)12-5-6-16-14(8-12)15(9-17-16)13-4-3-7-18(2)10-13/h4-6,8-9,17H,3,7,10H2,1-2H3/p+1/fC16H19N2O/h18H/q+1

InChI_3D 1S/C16H18N2O/c1-11(19)12-5-6-16-14(8-12)15(9-17-16)13-4-3-7-18(2)10-13/h4-6,8-9,17H,3,7,10H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,12,9,1,2,14,3,4,13,11,7,10,5,6,8,17,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;s11;;s4s8;s13s14s16;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.9806,-1.473,0;3.0028,-1.2636,0;-.8653,-.5013,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;-.8639,-1.5013,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;2.1423,-3.0382,0;

Duplicates CHEMBL101443_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p7.sdf

Formula	C₁₆H₁₉N₂O
MW	255.34
InChIKey	YZCBGWUOQZNSMJ-BNCZKMOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.2415
PSA	37.3
MR	83.4719
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.92342
PM7_Total_Energy_ev	-2882.36897
PM7_Electronic_Energy_ev	-20595.93499
PM7_Dipole_Debye	18.76631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.382
PM7_LUMO_Energy_ev	-3.927
PM7_COSMO_Area_square_ang	294.12
PM7_COSMO_Volue_cubic_ang	324.38
PM7_Electron_Affinity_ev	3.927
PM7_Ionization_Energy_ev	11.382
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-7.6545
PM7_Electronigativity_ev	7.6545
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	7.859338732394366
OPENEYE_Name	1-[3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indol-5-yl]ethanone
SMILES	c1cc2c(cc1C(=O)C)c(c[nH]2)C3=CCC[NH+](C3)C
Canonical_SMILES	C[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)C
InChI	1/C16H18N2O/c1-11(19)12-5-6-16-14(8-12)15(9-17-16)13-4-3-7-18(2)10-13/h4-6,8-9,17H,3,7,10H2,1-2H3/p+1/fC16H19N2O/h18H/q+1
InChI_3D	1S/C16H18N2O/c1-11(19)12-5-6-16-14(8-12)15(9-17-16)13-4-3-7-18(2)10-13/h4-6,8-9,17H,3,7,10H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,12,9,1,2,14,3,4,13,11,7,10,5,6,8,17,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;s11;;s4s8;s13s14s16;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.9806,-1.473,0;3.0028,-1.2636,0;-.8653,-.5013,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;-.8639,-1.5013,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;2.1423,-3.0382,0;
Duplicates	CHEMBL101443_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p7.sdf