CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100858_p7 (899)

Formula C₂₀H₂₅IN₃O

MW 450.34

InChIKey OHSGGKPQDGFXBB-CDKNWHBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.3197

PSA 36.78

MR 117.955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.91765

PM7_Total_Energy_ev -3864.38694

PM7_Electronic_Energy_ev -31157.7963

PM7_Dipole_Debye 10.71848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.302

PM7_LUMO_Energy_ev -3.518

PM7_COSMO_Area_square_ang 395.09

PM7_COSMO_Volue_cubic_ang 462.44

PM7_Electron_Affinity_ev 3.518

PM7_Ionization_Energy_ev 11.302

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -7.41

PM7_Electronigativity_ev 7.41

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 7.053969681397739

OPENEYE_Name ~{N}-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]-2-iodo-benzamide

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCNC(=O)c3ccccc3I

Canonical_SMILES O=C(c1ccccc1I)NCC[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C20H24IN3O/c21-19-9-5-4-8-18(19)20(25)22-10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)/p+1/fC20H25IN3O/h22-23H/q+1

InChI_3D 1S/C20H24IN3O/c21-19-9-5-4-8-18(19)20(25)22-10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)/p+1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,20,19,16,17,14,15,18,11,10,12,13,25,23,22,21,24/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNN+NOIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14;s15;s11;;s19;s14s15s18;s16s17s19;s13s20;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s22;/rC:.8674,-4.508,0;-4.8107,5.5553,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-4.476,6.4977,0;-4.1664,4.7905,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-3.4869,6.677,0;-3.1773,4.9699,0;.8674,-2.4976,0;-2.8326,5.9141,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-1.8486,6.0925,0;.8674,-5.008,0;-5.3027,5.4661,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-4.7998,6.8786,0;-4.3358,4.3201,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-3.3196,7.1482,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;

Duplicates CHEMBL100858_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p7.sdf

Formula	C₂₀H₂₅IN₃O
MW	450.34
InChIKey	OHSGGKPQDGFXBB-CDKNWHBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.3197
PSA	36.78
MR	117.955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.91765
PM7_Total_Energy_ev	-3864.38694
PM7_Electronic_Energy_ev	-31157.7963
PM7_Dipole_Debye	10.71848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.302
PM7_LUMO_Energy_ev	-3.518
PM7_COSMO_Area_square_ang	395.09
PM7_COSMO_Volue_cubic_ang	462.44
PM7_Electron_Affinity_ev	3.518
PM7_Ionization_Energy_ev	11.302
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-7.41
PM7_Electronigativity_ev	7.41
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	7.053969681397739
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]-2-iodo-benzamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCNC(=O)c3ccccc3I
Canonical_SMILES	O=C(c1ccccc1I)NCC[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C20H24IN3O/c21-19-9-5-4-8-18(19)20(25)22-10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)/p+1/fC20H25IN3O/h22-23H/q+1
InChI_3D	1S/C20H24IN3O/c21-19-9-5-4-8-18(19)20(25)22-10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)/p+1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,20,19,16,17,14,15,18,11,10,12,13,25,23,22,21,24/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNN+NOIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14;s15;s11;;s19;s14s15s18;s16s17s19;s13s20;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s22;/rC:.8674,-4.508,0;-4.8107,5.5553,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-4.476,6.4977,0;-4.1664,4.7905,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-3.4869,6.677,0;-3.1773,4.9699,0;.8674,-2.4976,0;-2.8326,5.9141,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-1.8486,6.0925,0;.8674,-5.008,0;-5.3027,5.4661,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-4.7998,6.8786,0;-4.3358,4.3201,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-3.3196,7.1482,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;
Duplicates	CHEMBL100858_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p7.sdf