CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112350_p7 (13528)

Formula C₂₀H₂₄IN₂O₂

MW 451.33

InChIKey QIMLZCVAUNUVMI-BYWYQHAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 3.3515

PSA 61.86

MR 113.694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.08915

PM7_Total_Energy_ev -3959.54628

PM7_Electronic_Energy_ev -33396.03597

PM7_Dipole_Debye 10.48407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.901

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 370.2

PM7_COSMO_Volue_cubic_ang 461.71

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 10.901

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -7.282

PM7_Electronigativity_ev 7.282

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 7.326267477203648

OPENEYE_Name [(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]-[(~{E})-3-iodo-1,1-dimethyl-allyl]ammonium

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]C(C=CI)(C)C)O

Canonical_SMILES I/C=C/C([NH2+]C[C@@H](COc1cccc2c1c1ccccc1[nH]2)O)(C)C

InChI 1/C20H23IN2O2/c1-20(2,10-11-21)22-12-14(24)13-25-18-9-5-8-17-19(18)15-6-3-4-7-16(15)23-17/h3-11,14,22-24H,12-13H2,1-2H3/p+1/fC20H24IN2O2/h22H/q+1

InChI_3D 1S/C20H23IN2O2/c1-20(2,10-11-21)22-12-14(24)13-25-18-9-5-8-17-19(18)15-6-3-4-7-16(15)23-17/h3-11,14,22-24H,12-13H2,1-2H3/p+1/b11-10+/t14-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,13,14,17,18,19,8,10,11,12,9,20,25,22,21,23,24/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+OOIHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;w13;;;;;s17s18;s13s15s16;s10s11;s17s20;s19;s12s18;s14;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s22;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;7.2868,-6.63,0;8.2668,-6.4311,0;7.3738,-5.2185,0;5.8752,-6.543,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;6.6245,-5.8808,0;2.4666,1.122,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;8.5846,-5.483,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;7.1279,-7.1041,0;8.5979,-6.8058,0;7.7049,-5.5931,0;7.0427,-4.8439,0;7.7484,-4.8874,0;5.5441,-6.1684,0;6.2064,-6.9177,0;5.5006,-6.8741,0;4.9254,-4.7133,0;5.6746,-4.0511,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;5.5876,-5.4626,0;3.9879,-4.7852,0;6.3369,-4.8004,0;

Duplicates CHEMBL112350_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p7.sdf

Formula	C₂₀H₂₄IN₂O₂
MW	451.33
InChIKey	QIMLZCVAUNUVMI-BYWYQHAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	3.3515
PSA	61.86
MR	113.694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.08915
PM7_Total_Energy_ev	-3959.54628
PM7_Electronic_Energy_ev	-33396.03597
PM7_Dipole_Debye	10.48407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.901
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	370.2
PM7_COSMO_Volue_cubic_ang	461.71
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	10.901
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-7.282
PM7_Electronigativity_ev	7.282
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	7.326267477203648
OPENEYE_Name	[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]-[(~{E})-3-iodo-1,1-dimethyl-allyl]ammonium
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]C(C=CI)(C)C)O
Canonical_SMILES	I/C=C/C([NH2+]C[C@@H](COc1cccc2c1c1ccccc1[nH]2)O)(C)C
InChI	1/C20H23IN2O2/c1-20(2,10-11-21)22-12-14(24)13-25-18-9-5-8-17-19(18)15-6-3-4-7-16(15)23-17/h3-11,14,22-24H,12-13H2,1-2H3/p+1/fC20H24IN2O2/h22H/q+1
InChI_3D	1S/C20H23IN2O2/c1-20(2,10-11-21)22-12-14(24)13-25-18-9-5-8-17-19(18)15-6-3-4-7-16(15)23-17/h3-11,14,22-24H,12-13H2,1-2H3/p+1/b11-10+/t14-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,13,14,17,18,19,8,10,11,12,9,20,25,22,21,23,24/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+OOIHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;w13;;;;;s17s18;s13s15s16;s10s11;s17s20;s19;s12s18;s14;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s22;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;7.2868,-6.63,0;8.2668,-6.4311,0;7.3738,-5.2185,0;5.8752,-6.543,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;6.6245,-5.8808,0;2.4666,1.122,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;8.5846,-5.483,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;7.1279,-7.1041,0;8.5979,-6.8058,0;7.7049,-5.5931,0;7.0427,-4.8439,0;7.7484,-4.8874,0;5.5441,-6.1684,0;6.2064,-6.9177,0;5.5006,-6.8741,0;4.9254,-4.7133,0;5.6746,-4.0511,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;5.5876,-5.4626,0;3.9879,-4.7852,0;6.3369,-4.8004,0;
Duplicates	CHEMBL112350_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p7.sdf