CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188512 (102819)

Formula C₁₄H₁₈IN

MW 327.21

InChIKey XJTHHHABYJFPIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 4.6367

PSA 4.93

MR 80.198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.27964

PM7_Total_Energy_ev -2372.09126

PM7_Electronic_Energy_ev -15628.99201

PM7_Dipole_Debye 3.47762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -0.018

PM7_COSMO_Area_square_ang 295.71

PM7_COSMO_Volue_cubic_ang 322.91

PM7_Electron_Affinity_ev 0.018

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.1785

PM7_Electronigativity_ev 4.1785

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.098288937627689

OPENEYE_Name 1-(6-iodohexyl)indole

SMILES c1ccc2c(c1)ccn2CCCCCCI

Canonical_SMILES ICCCCCCn1ccc2c1cccc2

InChI 1/C14H18IN/c15-10-5-1-2-6-11-16-12-9-13-7-3-4-8-14(13)16/h3-4,7-9,12H,1-2,5-6,10-11H2

InChI_3D 1S/C14H18IN/c15-10-5-1-2-6-11-16-12-9-13-7-3-4-8-14(13)16/h3-4,7-9,12H,1-2,5-6,10-11H2

AuxInfo 1/0/N:10,9,1,2,12,11,3,4,5,14,13,6,7,8,16,15/rA:34nCCCCCCCCCCCCCCNIHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;;s9;s9;s10;s11;s12;s6s8s13;s14;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;3.6208,4.1701,0;3.9298,5.1211,0;3.3118,3.219,0;4.2388,6.0722,0;3.0028,2.268,0;4.5478,7.0233,0;2.6938,1.3169,0;4.8568,7.9743,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;4.0963,4.0156,0;3.1453,4.3246,0;3.4543,5.2756,0;4.4054,4.9666,0;3.7873,3.0645,0;2.8363,3.3735,0;3.7633,6.2267,0;4.7144,5.9177,0;3.4783,2.1135,0;2.5273,2.4225,0;5.0234,6.8688,0;4.0723,7.1778,0;

Duplicates ChEBI188512

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188512.sdf

Formula	C₁₄H₁₈IN
MW	327.21
InChIKey	XJTHHHABYJFPIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	4.6367
PSA	4.93
MR	80.198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.27964
PM7_Total_Energy_ev	-2372.09126
PM7_Electronic_Energy_ev	-15628.99201
PM7_Dipole_Debye	3.47762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-0.018
PM7_COSMO_Area_square_ang	295.71
PM7_COSMO_Volue_cubic_ang	322.91
PM7_Electron_Affinity_ev	0.018
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.1785
PM7_Electronigativity_ev	4.1785
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.098288937627689
OPENEYE_Name	1-(6-iodohexyl)indole
SMILES	c1ccc2c(c1)ccn2CCCCCCI
Canonical_SMILES	ICCCCCCn1ccc2c1cccc2
InChI	1/C14H18IN/c15-10-5-1-2-6-11-16-12-9-13-7-3-4-8-14(13)16/h3-4,7-9,12H,1-2,5-6,10-11H2
InChI_3D	1S/C14H18IN/c15-10-5-1-2-6-11-16-12-9-13-7-3-4-8-14(13)16/h3-4,7-9,12H,1-2,5-6,10-11H2
AuxInfo	1/0/N:10,9,1,2,12,11,3,4,5,14,13,6,7,8,16,15/rA:34nCCCCCCCCCCCCCCNIHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;;s9;s9;s10;s11;s12;s6s8s13;s14;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;3.6208,4.1701,0;3.9298,5.1211,0;3.3118,3.219,0;4.2388,6.0722,0;3.0028,2.268,0;4.5478,7.0233,0;2.6938,1.3169,0;4.8568,7.9743,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;4.0963,4.0156,0;3.1453,4.3246,0;3.4543,5.2756,0;4.4054,4.9666,0;3.7873,3.0645,0;2.8363,3.3735,0;3.7633,6.2267,0;4.7144,5.9177,0;3.4783,2.1135,0;2.5273,2.4225,0;5.0234,6.8688,0;4.0723,7.1778,0;
Duplicates	ChEBI188512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188512.sdf