CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112350_p0 (13527)

Formula C₂₀H₂₃IN₂O₂

MW 450.32

InChIKey QIMLZCVAUNUVMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.7686

PSA 57.28

MR 112.436

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.26394

PM7_Total_Energy_ev -3952.10314

PM7_Electronic_Energy_ev -33145.22966

PM7_Dipole_Debye 4.65622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.081

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 357.07

PM7_COSMO_Volue_cubic_ang 463.36

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 8.081

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.061

PM7_Electronigativity_ev 4.061

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.05120907960199

OPENEYE_Name (2~{S})-1-(9~{H}-carbazol-4-yloxy)-3-[[(~{E})-3-iodo-1,1-dimethyl-allyl]amino]propan-2-ol

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

Canonical_SMILES I/C=C/C(NC[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

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/b11-10+/t14-/m0/s1

AuxInfo 1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOIHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.3267,-7.0278,0;4.3467,-7.2267,0;4.6963,-5.7619,0;6.5927,-6.3974,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;5.6445,-6.0796,0;2.4666,1.122,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;3.6844,-6.4774,0;-.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;5.6579,-7.4025,0;4.1878,-7.7008,0;4.5374,-6.236,0;4.8552,-5.2878,0;4.2222,-5.603,0;6.7515,-5.9233,0;6.4338,-6.8715,0;7.0667,-6.5563,0;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;6.4523,-5.032,0;3.4144,-4.1363,0;

Duplicates CHEMBL112350_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p0.sdf

Formula	C₂₀H₂₃IN₂O₂
MW	450.32
InChIKey	QIMLZCVAUNUVMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.7686
PSA	57.28
MR	112.436
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.26394
PM7_Total_Energy_ev	-3952.10314
PM7_Electronic_Energy_ev	-33145.22966
PM7_Dipole_Debye	4.65622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.081
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	357.07
PM7_COSMO_Volue_cubic_ang	463.36
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	8.081
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.061
PM7_Electronigativity_ev	4.061
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.05120907960199
OPENEYE_Name	(2~{S})-1-(9~{H}-carbazol-4-yloxy)-3-[[(~{E})-3-iodo-1,1-dimethyl-allyl]amino]propan-2-ol
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNC(C=CI)(C)C)O
Canonical_SMILES	I/C=C/C(NC[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
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/b11-10+/t14-/m0/s1
AuxInfo	1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOIHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.3267,-7.0278,0;4.3467,-7.2267,0;4.6963,-5.7619,0;6.5927,-6.3974,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;5.6445,-6.0796,0;2.4666,1.122,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;3.6844,-6.4774,0;-.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;5.6579,-7.4025,0;4.1878,-7.7008,0;4.5374,-6.236,0;4.8552,-5.2878,0;4.2222,-5.603,0;6.7515,-5.9233,0;6.4338,-6.8715,0;7.0667,-6.5563,0;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;6.4523,-5.032,0;3.4144,-4.1363,0;
Duplicates	CHEMBL112350_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112350_p0.sdf