CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105353_p7 (5551)

Formula C₂₂H₂₅N₂

MW 317.45

InChIKey DGRUDVRTDQJRHK-OEOQYANFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 4

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 4.81

logP 4.9923

PSA 20.23

MR 105.264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.24901

PM7_Total_Energy_ev -3405.45988

PM7_Electronic_Energy_ev -29714.15239

PM7_Dipole_Debye 6.41588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.113

PM7_LUMO_Energy_ev -3.317

PM7_COSMO_Area_square_ang 344.32

PM7_COSMO_Volue_cubic_ang 403.58

PM7_Electron_Affinity_ev 3.317

PM7_Ionization_Energy_ev 11.113

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -7.215

PM7_Electronigativity_ev 7.215

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 6.677299256028733

OPENEYE_Name (2~{S},10~{S},11~{R})-10-butyl-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)CCCC

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

InChI 1/C22H24N2/c1-2-3-11-24-14-15-7-4-5-8-17(15)22-18-9-6-10-19-21(18)16(13-23-19)12-20(22)24/h4-10,13,20,22-23H,2-3,11-12,14H2,1H3/p+1/fC22H25N2/h24H/q+1

InChI_3D 1S/C22H24N2/c1-2-3-11-24-14-15-7-4-5-8-17(15)22-18-9-6-10-19-21(18)16(13-23-19)12-20(22)24/h4-10,13,20,22-23H,2-3,11-12,14H2,1H3/p+1/t20-,22+/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,22,15,8,16,11,13,12,10,14,18,9,17,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;s6d9;d4;d5s11;d8s9;d7s9;s13;s11;s10s12;s15s17;;s19;s20;s21;s8s14;s16s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/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;4.8329,-6.6831,0;4.1875,-5.9192,0;3.5422,-5.1553,0;2.8969,-4.3914,0;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;4.4509,-7.0058,0;5.2148,-6.3604,0;5.1555,-7.0651,0;4.5695,-5.5965,0;3.8056,-6.2418,0;3.9242,-4.8326,0;3.1603,-5.4779,0;3.2789,-4.0687,0;2.5149,-4.714,0;6.6022,-1.2708,0;1.4478,-3.4388,0;

Duplicates CHEMBL105353_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105353_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105353_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105353_p7.sdf

Formula	C₂₂H₂₅N₂
MW	317.45
InChIKey	DGRUDVRTDQJRHK-OEOQYANFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	4
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	4.81
logP	4.9923
PSA	20.23
MR	105.264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.24901
PM7_Total_Energy_ev	-3405.45988
PM7_Electronic_Energy_ev	-29714.15239
PM7_Dipole_Debye	6.41588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.113
PM7_LUMO_Energy_ev	-3.317
PM7_COSMO_Area_square_ang	344.32
PM7_COSMO_Volue_cubic_ang	403.58
PM7_Electron_Affinity_ev	3.317
PM7_Ionization_Energy_ev	11.113
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-7.215
PM7_Electronigativity_ev	7.215
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	6.677299256028733
OPENEYE_Name	(2~{S},10~{S},11~{R})-10-butyl-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)CCCC
Canonical_SMILES	CCCC[N@H+]1Cc2ccccc2[C@@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
InChI	1/C22H24N2/c1-2-3-11-24-14-15-7-4-5-8-17(15)22-18-9-6-10-19-21(18)16(13-23-19)12-20(22)24/h4-10,13,20,22-23H,2-3,11-12,14H2,1H3/p+1/fC22H25N2/h24H/q+1
InChI_3D	1S/C22H24N2/c1-2-3-11-24-14-15-7-4-5-8-17(15)22-18-9-6-10-19-21(18)16(13-23-19)12-20(22)24/h4-10,13,20,22-23H,2-3,11-12,14H2,1H3/p+1/t20-,22+/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,22,15,8,16,11,13,12,10,14,18,9,17,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;s6d9;d4;d5s11;d8s9;d7s9;s13;s11;s10s12;s15s17;;s19;s20;s21;s8s14;s16s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/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;4.8329,-6.6831,0;4.1875,-5.9192,0;3.5422,-5.1553,0;2.8969,-4.3914,0;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;4.4509,-7.0058,0;5.2148,-6.3604,0;5.1555,-7.0651,0;4.5695,-5.5965,0;3.8056,-6.2418,0;3.9242,-4.8326,0;3.1603,-5.4779,0;3.2789,-4.0687,0;2.5149,-4.714,0;6.6022,-1.2708,0;1.4478,-3.4388,0;
Duplicates	CHEMBL105353_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105353_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105353_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105353_p7.sdf