CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105117_p7 (5318)

Formula C₁₉H₁₉N₂

MW 275.37

InChIKey WRNKIDLXXXIELU-WEKIKFRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.822

PSA 20.23

MR 90.8434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.08988

PM7_Total_Energy_ev -2955.41757

PM7_Electronic_Energy_ev -23774.4119

PM7_Dipole_Debye 8.85608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.188

PM7_LUMO_Energy_ev -3.544

PM7_COSMO_Area_square_ang 289.72

PM7_COSMO_Volue_cubic_ang 338.32

PM7_Electron_Affinity_ev 3.544

PM7_Ionization_Energy_ev 11.188

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -7.366

PM7_Electronigativity_ev 7.366

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 7.098110413396127

OPENEYE_Name (2~{S},10~{S},11~{R})-10-methyl-15-aza-10-azoniapentacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(20),3,5,7,13,16,18-heptaene

SMILES c1ccc2c(c1)C[NH+](C3C2c4cccc5c4c(c[nH]5)C3)C

Canonical_SMILES C[N@H+]1Cc2ccccc2[C@@H]2[C@H]1Cc1c[nH]c3c1c2ccc3

InChI 1/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3/p+1/fC19H19N2/h21H/q+1

InChI_3D 1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3/p+1/t17-,19+/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,15,8,16,11,13,12,10,14,18,9,17,20,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;s6d9;d4;d5s11;d8s9;d7s9;s13;s11;s10s12;s15s17;;s8s14;s16s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;.8867,.5127,0;4.3917,.5061,0;.0014,-1.0164,0;1.7684,0,0;3.5147,-.0129,0;5.2742,.0048,0;6.1692,-2.5428,0;4.4083,-1.5232,0;3.5282,-1.0128,0;.8798,-1.5245,0;1.7655,-1.018,0;4.4051,-2.5428,0;5.2814,-1.0081,0;3.527,-3.05,0;.884,-2.55,0;2.6468,-1.5228,0;2.6461,-2.5443,0;.6482,-4.3996,0;6.1692,-1.5208,0;1.7676,-3.0545,0;-.4333,.2496,0;.8873,1.0127,0;4.3873,1.0061,0;-.4315,-1.2665,0;2.2022,.2487,0;3.0787,.2318,0;5.7054,.2578,0;6.5228,-2.8964,0;3.8488,-3.4327,0;3.2063,-3.4336,0;.7151,-3.0206,0;.3912,-2.4653,0;2.6457,-1.0228,0;2.2129,-2.2947,0;1.0325,-4.7195,0;.2638,-4.0798,0;.3283,-4.784,0;6.6022,-1.2708,0;2.0903,-3.4365,0;

Duplicates CHEMBL105117_p7;CHEMBL313737_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105117_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105117_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105117_p7.sdf

Formula	C₁₉H₁₉N₂
MW	275.37
InChIKey	WRNKIDLXXXIELU-WEKIKFRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.822
PSA	20.23
MR	90.8434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.08988
PM7_Total_Energy_ev	-2955.41757
PM7_Electronic_Energy_ev	-23774.4119
PM7_Dipole_Debye	8.85608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.188
PM7_LUMO_Energy_ev	-3.544
PM7_COSMO_Area_square_ang	289.72
PM7_COSMO_Volue_cubic_ang	338.32
PM7_Electron_Affinity_ev	3.544
PM7_Ionization_Energy_ev	11.188
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-7.366
PM7_Electronigativity_ev	7.366
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	7.098110413396127
OPENEYE_Name	(2~{S},10~{S},11~{R})-10-methyl-15-aza-10-azoniapentacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(20),3,5,7,13,16,18-heptaene
SMILES	c1ccc2c(c1)C[NH+](C3C2c4cccc5c4c(c[nH]5)C3)C
Canonical_SMILES	C[N@H+]1Cc2ccccc2[C@@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
InChI	1/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3/p+1/fC19H19N2/h21H/q+1
InChI_3D	1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3/p+1/t17-,19+/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,15,8,16,11,13,12,10,14,18,9,17,20,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;s6d9;d4;d5s11;d8s9;d7s9;s13;s11;s10s12;s15s17;;s8s14;s16s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;.8867,.5127,0;4.3917,.5061,0;.0014,-1.0164,0;1.7684,0,0;3.5147,-.0129,0;5.2742,.0048,0;6.1692,-2.5428,0;4.4083,-1.5232,0;3.5282,-1.0128,0;.8798,-1.5245,0;1.7655,-1.018,0;4.4051,-2.5428,0;5.2814,-1.0081,0;3.527,-3.05,0;.884,-2.55,0;2.6468,-1.5228,0;2.6461,-2.5443,0;.6482,-4.3996,0;6.1692,-1.5208,0;1.7676,-3.0545,0;-.4333,.2496,0;.8873,1.0127,0;4.3873,1.0061,0;-.4315,-1.2665,0;2.2022,.2487,0;3.0787,.2318,0;5.7054,.2578,0;6.5228,-2.8964,0;3.8488,-3.4327,0;3.2063,-3.4336,0;.7151,-3.0206,0;.3912,-2.4653,0;2.6457,-1.0228,0;2.2129,-2.2947,0;1.0325,-4.7195,0;.2638,-4.0798,0;.3283,-4.784,0;6.6022,-1.2708,0;2.0903,-3.4365,0;
Duplicates	CHEMBL105117_p7;CHEMBL313737_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105117_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105117_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105117_p7.sdf