CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103022_p7 (3131)

Formula C₂₀H₂₁N₂

MW 289.4

InChIKey HAWBXQBAOZGVMV-XBQNHPKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 2

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 3.82

logP 4.2121

PSA 20.23

MR 95.6504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.31245

PM7_Total_Energy_ev -3105.52212

PM7_Electronic_Energy_ev -25764.93349

PM7_Dipole_Debye 8.33341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.147

PM7_LUMO_Energy_ev -3.405

PM7_COSMO_Area_square_ang 307.09

PM7_COSMO_Volue_cubic_ang 359.03

PM7_Electron_Affinity_ev 3.405

PM7_Ionization_Energy_ev 11.147

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -7.276

PM7_Electronigativity_ev 7.276

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 6.838049082924309

OPENEYE_Name (2~{S},10~{S},11~{R})-10-ethyl-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)CC

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

InChI 1/C20H20N2/c1-2-22-12-13-6-3-4-7-15(13)20-16-8-5-9-17-19(16)14(11-21-17)10-18(20)22/h3-9,11,18,20-21H,2,10,12H2,1H3/p+1/fC20H21N2/h22H/q+1

InChI_3D 1S/C20H20N2/c1-2-22-12-13-6-3-4-7-15(13)20-16-8-5-9-17-19(16)14(11-21-17)10-18(20)22/h3-9,11,18,20-21H,2,10,12H2,1H3/p+1/t18-,20+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,15,8,16,11,13,12,10,14,18,9,17,21,22/F:m/rA:43cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;s6d9;d4;d5s11;d8s9;d7s9;s13;s11;s10s12;s15s17;;s19;s8s14;s16s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s22;/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;.0085,-5.1683,0;.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;.3928,-5.4881,0;-.3758,-4.8484,0;-.3113,-5.5526,0;.2638,-4.0798,0;1.0325,-4.7195,0;6.6022,-1.2708,0;2.0903,-3.4365,0;

Duplicates CHEMBL103022_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103022_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103022_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103022_p7.sdf

Formula	C₂₀H₂₁N₂
MW	289.4
InChIKey	HAWBXQBAOZGVMV-XBQNHPKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	2
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	3.82
logP	4.2121
PSA	20.23
MR	95.6504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.31245
PM7_Total_Energy_ev	-3105.52212
PM7_Electronic_Energy_ev	-25764.93349
PM7_Dipole_Debye	8.33341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.147
PM7_LUMO_Energy_ev	-3.405
PM7_COSMO_Area_square_ang	307.09
PM7_COSMO_Volue_cubic_ang	359.03
PM7_Electron_Affinity_ev	3.405
PM7_Ionization_Energy_ev	11.147
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-7.276
PM7_Electronigativity_ev	7.276
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	6.838049082924309
OPENEYE_Name	(2~{S},10~{S},11~{R})-10-ethyl-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)CC
Canonical_SMILES	CC[N@H+]1Cc2ccccc2[C@@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
InChI	1/C20H20N2/c1-2-22-12-13-6-3-4-7-15(13)20-16-8-5-9-17-19(16)14(11-21-17)10-18(20)22/h3-9,11,18,20-21H,2,10,12H2,1H3/p+1/fC20H21N2/h22H/q+1
InChI_3D	1S/C20H20N2/c1-2-22-12-13-6-3-4-7-15(13)20-16-8-5-9-17-19(16)14(11-21-17)10-18(20)22/h3-9,11,18,20-21H,2,10,12H2,1H3/p+1/t18-,20+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,15,8,16,11,13,12,10,14,18,9,17,21,22/F:m/rA:43cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;s6d9;d4;d5s11;d8s9;d7s9;s13;s11;s10s12;s15s17;;s19;s8s14;s16s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s22;/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;.0085,-5.1683,0;.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;.3928,-5.4881,0;-.3758,-4.8484,0;-.3113,-5.5526,0;.2638,-4.0798,0;1.0325,-4.7195,0;6.6022,-1.2708,0;2.0903,-3.4365,0;
Duplicates	CHEMBL103022_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103022_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103022_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103022_p7.sdf