CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100789_s0_p7 (831)

Formula C₂₁H₂₅IN

MW 418.34

InChIKey KAICFMDUDWIURZ-PAAVUJTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 5.1677

PSA 4.44

MR 110.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 257.44639

PM7_Total_Energy_ev -3317.1711

PM7_Electronic_Energy_ev -28385.01243

PM7_Dipole_Debye 15.09106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.897

PM7_LUMO_Energy_ev -3.762

PM7_COSMO_Area_square_ang 355.22

PM7_COSMO_Volue_cubic_ang 426.79

PM7_Electron_Affinity_ev 3.762

PM7_Ionization_Energy_ev 10.897

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -7.3295

PM7_Electronigativity_ev 7.3295

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 7.529302067274001

OPENEYE_Name (1~{R},9~{S},10~{R},13~{S})-10-benzyl-4-iodo-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-triene

SMILES c1ccc(cc1)C[NH+]2CCC3(c4cc(ccc4CC2C3C)I)C

Canonical_SMILES Ic1ccc2c(c1)[C@]1(C)CC[N@@H+]([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/p+1/fC21H25IN/h23H/q+1

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/p+1/t15-,20+,21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+IHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;.514,.889,0;4.3798,5.1204,0;2.6695,4.8287,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;.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;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;.2637,1.3218,0;4.8492,4.9481,0;2.2837,4.5106,0;-.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;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;

Duplicates CHEMBL100789_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p7.sdf

Formula	C₂₁H₂₅IN
MW	418.34
InChIKey	KAICFMDUDWIURZ-PAAVUJTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	5.1677
PSA	4.44
MR	110.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	257.44639
PM7_Total_Energy_ev	-3317.1711
PM7_Electronic_Energy_ev	-28385.01243
PM7_Dipole_Debye	15.09106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.897
PM7_LUMO_Energy_ev	-3.762
PM7_COSMO_Area_square_ang	355.22
PM7_COSMO_Volue_cubic_ang	426.79
PM7_Electron_Affinity_ev	3.762
PM7_Ionization_Energy_ev	10.897
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-7.3295
PM7_Electronigativity_ev	7.3295
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	7.529302067274001
OPENEYE_Name	(1~{R},9~{S},10~{R},13~{S})-10-benzyl-4-iodo-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-triene
SMILES	c1ccc(cc1)C[NH+]2CCC3(c4cc(ccc4CC2C3C)I)C
Canonical_SMILES	Ic1ccc2c(c1)[C@]1(C)CC[N@@H+]([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/p+1/fC21H25IN/h23H/q+1
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/p+1/t15-,20+,21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+IHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;.514,.889,0;4.3798,5.1204,0;2.6695,4.8287,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;.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;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;.2637,1.3218,0;4.8492,4.9481,0;2.2837,4.5106,0;-.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;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;
Duplicates	CHEMBL100789_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100789_s0_p7.sdf