CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100789_s0_p0 (830)

Formula C₂₁H₂₄IN

MW 417.33

InChIKey KAICFMDUDWIURZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 4.9535

PSA 3.24

MR 109.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.86696

PM7_Total_Energy_ev -3309.60697

PM7_Electronic_Energy_ev -27919.5806

PM7_Dipole_Debye 1.30531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 355.26

PM7_COSMO_Volue_cubic_ang 426.46

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -4.3325

PM7_Electronigativity_ev 4.3325

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 2.3022882681221635

OPENEYE_Name (1~{R},10~{R},13~{S})-10-benzyl-4-iodo-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-triene

SMILES c1ccc(cc1)CN2CCC3(c4cc(ccc4CC2C3C)I)C

Canonical_SMILES Ic1ccc2c(c1)[C@]1(C)CCN([C@@H](C2)[C@H]1C)Cc1ccccc1

InChI 1/C21H24IN/c1-15-20-12-17-8-9-18(22)13-19(17)21(15,2)10-11-23(20)14-16-6-4-3-5-7-16/h3-9,13,15,20H,10-12,14H2,1-2H3

InChI_3D 1S/C21H24IN/c1-15-20-12-17-8-9-18(22)13-19(17)21(15,2)10-11-23(20)14-16-6-4-3-5-7-16/h3-9,13,15,20H,10-12,14H2,1-2H3/t15-,20+,21-/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,5,6,4,7,14,15,13,8,21,16,11,9,12,10,17,18,23,22/E:(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCCCCCCNIHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;;s14;;s13s16;s10s14s16;s16;s18;s11;s15s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;.514,.889,0;6.4612,4.1419,0;4.9618,5.015,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;.2637,1.3218,0;6.7109,3.7087,0;4.4619,5.0183,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;

Duplicates CHEMBL100789_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p0.sdf

Formula	C₂₁H₂₄IN
MW	417.33
InChIKey	KAICFMDUDWIURZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	4.9535
PSA	3.24
MR	109.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.86696
PM7_Total_Energy_ev	-3309.60697
PM7_Electronic_Energy_ev	-27919.5806
PM7_Dipole_Debye	1.30531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	355.26
PM7_COSMO_Volue_cubic_ang	426.46
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-4.3325
PM7_Electronigativity_ev	4.3325
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	2.3022882681221635
OPENEYE_Name	(1~{R},10~{R},13~{S})-10-benzyl-4-iodo-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-triene
SMILES	c1ccc(cc1)CN2CCC3(c4cc(ccc4CC2C3C)I)C
Canonical_SMILES	Ic1ccc2c(c1)[C@]1(C)CCN([C@@H](C2)[C@H]1C)Cc1ccccc1
InChI	1/C21H24IN/c1-15-20-12-17-8-9-18(22)13-19(17)21(15,2)10-11-23(20)14-16-6-4-3-5-7-16/h3-9,13,15,20H,10-12,14H2,1-2H3
InChI_3D	1S/C21H24IN/c1-15-20-12-17-8-9-18(22)13-19(17)21(15,2)10-11-23(20)14-16-6-4-3-5-7-16/h3-9,13,15,20H,10-12,14H2,1-2H3/t15-,20+,21-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,5,6,4,7,14,15,13,8,21,16,11,9,12,10,17,18,23,22/E:(4,5)(6,7)/rA:47cCCCCCCCCCCCCCCCCCCCCCNIHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;;s14;;s13s16;s10s14s16;s16;s18;s11;s15s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;.514,.889,0;6.4612,4.1419,0;4.9618,5.015,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;.2637,1.3218,0;6.7109,3.7087,0;4.4619,5.0183,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;
Duplicates	CHEMBL100789_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p0.sdf