CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100858_p0 (898)

Formula C₂₀H₂₄IN₃O

MW 449.33

InChIKey OHSGGKPQDGFXBB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.1055

PSA 35.58

MR 116.992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.78885

PM7_Total_Energy_ev -3856.9492

PM7_Electronic_Energy_ev -30017.79874

PM7_Dipole_Debye 3.76013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 398.39

PM7_COSMO_Volue_cubic_ang 457.85

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.7497550618672664

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

SMILES c1ccc(cc1)CN2CCN(CC2)CCNC(=O)c3ccccc3I

Canonical_SMILES O=C(c1ccccc1I)NCCN1CCN(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)/f/h22H

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)

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:49nCCCCCCCCCCCCCCCCCCCCNNNOIHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,-4.508,0;-.8707,7.5127,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0076,8.0177,0;-.8706,6.5126,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8644,7.5177,0;.0014,6.0126,0;.8674,-2.4976,0;.8733,6.5126,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;1.7408,6.0152,0;.8674,-5.008,0;-1.3044,7.7614,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.0098,8.5177,0;-1.3033,6.262,0;-.4338,-2.7566,0;2.1686,-2.7566,0;1.296,7.7703,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL100858_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p0.sdf

Formula	C₂₀H₂₄IN₃O
MW	449.33
InChIKey	OHSGGKPQDGFXBB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.1055
PSA	35.58
MR	116.992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.78885
PM7_Total_Energy_ev	-3856.9492
PM7_Electronic_Energy_ev	-30017.79874
PM7_Dipole_Debye	3.76013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	398.39
PM7_COSMO_Volue_cubic_ang	457.85
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.7497550618672664
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-2-iodo-benzamide
SMILES	c1ccc(cc1)CN2CCN(CC2)CCNC(=O)c3ccccc3I
Canonical_SMILES	O=C(c1ccccc1I)NCCN1CCN(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)/f/h22H
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)
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:49nCCCCCCCCCCCCCCCCCCCCNNNOIHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,-4.508,0;-.8707,7.5127,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0076,8.0177,0;-.8706,6.5126,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8644,7.5177,0;.0014,6.0126,0;.8674,-2.4976,0;.8733,6.5126,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;1.7408,6.0152,0;.8674,-5.008,0;-1.3044,7.7614,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.0098,8.5177,0;-1.3033,6.262,0;-.4338,-2.7566,0;2.1686,-2.7566,0;1.296,7.7703,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL100858_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100858_p0.sdf