CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106330_s0_p7 (6656)

Formula C₂₂H₃₀NO₂

MW 340.48

InChIKey VCZVZKXCDQXJCF-DVANGCSDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 1.8076

PSA 41.74

MR 102.845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.60199

PM7_Total_Energy_ev -3876.05641

PM7_Electronic_Energy_ev -35440.37361

PM7_Dipole_Debye 14.49672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.512

PM7_LUMO_Energy_ev -3.838

PM7_COSMO_Area_square_ang 344

PM7_COSMO_Volue_cubic_ang 454.8

PM7_Electron_Affinity_ev 3.838

PM7_Ionization_Energy_ev 12.512

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -8.175

PM7_Electronigativity_ev 8.175

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 7.704706594420106

OPENEYE_Name [(7~{S})-7-hydroxy-7-[(1~{S},2~{S},4~{R})-norbornan-2-yl]-6-oxo-7-phenyl-hept-2-ynyl]-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C2CC3CCC2C3)O

Canonical_SMILES C[NH+](CC#CCCC(=O)[C@]([C@H]1C[C@H]2C[C@@H]1CC2)(c1ccccc1)O)C

InChI 1/C22H29NO2/c1-23(2)14-8-4-7-11-21(24)22(25,19-9-5-3-6-10-19)20-16-17-12-13-18(20)15-17/h3,5-6,9-10,17-18,20,25H,7,11-16H2,1-2H3/p+1/fC22H30NO2/h23H/q+1

InChI_3D 1S/C22H29NO2/c1-23(2)14-8-4-7-11-21(24)22(25,19-9-5-3-6-10-19)20-16-17-12-13-18(20)15-17/h3,5-6,9-10,17-18,20,25H,7,11-16H2,1-2H3/p+1/t17-,18+,20+,22-/m1/s1

AuxInfo 1/1/N:17,18,3,1,4,5,19,2,6,7,21,10,11,20,12,13,14,15,8,16,9,22,23,24,25/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;;;s10s12s13;s11s12;s13s15;;;s1;s2;s9s19;s8s9s16;s17s18s20;d9;s22;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s23;/rC:-1.3613,3.6281,0;-.5965,4.2724,0;-7.182,.0505,0;-6.8445,.9918,0;-6.5399,-.7162,0;-5.855,1.1683,0;-5.5503,-.5397,0;-5.2028,.4034,0;-3.6556,1.6952,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;.2888,6.3257,0;1.6978,6.2052,0;-2.126,2.9838,0;.1683,4.9167,0;-2.8908,2.3395,0;-3.48,.7107,0;.9331,5.561,0;-4.596,2.0354,0;-3.3044,-.2737,0;-7.6742,-.0373,0;-7.1672,1.3737,0;-6.7107,-1.1862,0;-5.6863,1.639,0;-5.2293,-.9231,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.9301,1.4872,0;.6712,6.6479,0;-.0936,6.0036,0;-.0334,6.7081,0;1.3757,6.5876,0;2.02,5.8229,0;2.0802,6.5274,0;-1.8039,2.6014,0;-2.4482,3.3662,0;-.1539,5.299,0;.4904,4.5343,0;-3.213,2.7219,0;-2.5687,1.9571,0;-3.6868,-.5959,0;1.2552,5.1786,0;

Duplicates CHEMBL106330_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p7.sdf

Formula	C₂₂H₃₀NO₂
MW	340.48
InChIKey	VCZVZKXCDQXJCF-DVANGCSDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	1.8076
PSA	41.74
MR	102.845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.60199
PM7_Total_Energy_ev	-3876.05641
PM7_Electronic_Energy_ev	-35440.37361
PM7_Dipole_Debye	14.49672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.512
PM7_LUMO_Energy_ev	-3.838
PM7_COSMO_Area_square_ang	344
PM7_COSMO_Volue_cubic_ang	454.8
PM7_Electron_Affinity_ev	3.838
PM7_Ionization_Energy_ev	12.512
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-8.175
PM7_Electronigativity_ev	8.175
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	7.704706594420106
OPENEYE_Name	[(7~{S})-7-hydroxy-7-[(1~{S},2~{S},4~{R})-norbornan-2-yl]-6-oxo-7-phenyl-hept-2-ynyl]-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C2CC3CCC2C3)O
Canonical_SMILES	C[NH+](CC#CCCC(=O)[C@]([C@H]1C[C@H]2C[C@@H]1CC2)(c1ccccc1)O)C
InChI	1/C22H29NO2/c1-23(2)14-8-4-7-11-21(24)22(25,19-9-5-3-6-10-19)20-16-17-12-13-18(20)15-17/h3,5-6,9-10,17-18,20,25H,7,11-16H2,1-2H3/p+1/fC22H30NO2/h23H/q+1
InChI_3D	1S/C22H29NO2/c1-23(2)14-8-4-7-11-21(24)22(25,19-9-5-3-6-10-19)20-16-17-12-13-18(20)15-17/h3,5-6,9-10,17-18,20,25H,7,11-16H2,1-2H3/p+1/t17-,18+,20+,22-/m1/s1
AuxInfo	1/1/N:17,18,3,1,4,5,19,2,6,7,21,10,11,20,12,13,14,15,8,16,9,22,23,24,25/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;;;s10s12s13;s11s12;s13s15;;;s1;s2;s9s19;s8s9s16;s17s18s20;d9;s22;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s23;/rC:-1.3613,3.6281,0;-.5965,4.2724,0;-7.182,.0505,0;-6.8445,.9918,0;-6.5399,-.7162,0;-5.855,1.1683,0;-5.5503,-.5397,0;-5.2028,.4034,0;-3.6556,1.6952,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;.2888,6.3257,0;1.6978,6.2052,0;-2.126,2.9838,0;.1683,4.9167,0;-2.8908,2.3395,0;-3.48,.7107,0;.9331,5.561,0;-4.596,2.0354,0;-3.3044,-.2737,0;-7.6742,-.0373,0;-7.1672,1.3737,0;-6.7107,-1.1862,0;-5.6863,1.639,0;-5.2293,-.9231,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.9301,1.4872,0;.6712,6.6479,0;-.0936,6.0036,0;-.0334,6.7081,0;1.3757,6.5876,0;2.02,5.8229,0;2.0802,6.5274,0;-1.8039,2.6014,0;-2.4482,3.3662,0;-.1539,5.299,0;.4904,4.5343,0;-3.213,2.7219,0;-2.5687,1.9571,0;-3.6868,-.5959,0;1.2552,5.1786,0;
Duplicates	CHEMBL106330_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106330_s0_p7.sdf