CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111982_p7 (13100)

Formula C₂₅H₃₃IN₃O

MW 518.46

InChIKey QRLCJGHAWBRZAF-DXISNIRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.83

logP 4.3583

PSA 27.99

MR 144.203

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.36627

PM7_Total_Energy_ev -4587.02125

PM7_Electronic_Energy_ev -41728.57829

PM7_Dipole_Debye 12.13494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.994

PM7_LUMO_Energy_ev -4.073

PM7_COSMO_Area_square_ang 462.07

PM7_COSMO_Volue_cubic_ang 560.91

PM7_Electron_Affinity_ev 4.073

PM7_Ionization_Energy_ev 10.994

PM7_Energy_Gap_ev 6.921

PM7_Global_Hardness_ev 3.4605

PM7_Global_Softness_ev 0.2889755815633579

PM7_Chemical_Potential_ev -7.5335

PM7_Electronigativity_ev 7.5335

PM7_Back_Donation_Energy_ev -0.865125

PM7_Electrophilicity_ev 8.20020549776044

OPENEYE_Name (2,6-dimethylphenyl)-[4-[4-[(4-iodophenyl)methyl]piperazin-4-ium-1-yl]-1-piperidyl]methanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)N3CC[NH+](CC3)Cc4ccc(cc4)I)C

Canonical_SMILES Ic1ccc(cc1)C[N@@H+]1CCN(CC1)C1CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C25H32IN3O/c1-19-4-3-5-20(2)24(19)25(30)29-12-10-23(11-13-29)28-16-14-27(15-17-28)18-21-6-8-22(26)9-7-21/h3-9,23H,10-18H2,1-2H3/p+1/fC25H33IN3O/h27H/q+1

InChI_3D 1S/C25H32IN3O/c1-19-4-3-5-20(2)24(19)25(30)29-12-10-23(11-13-29)28-16-14-27(15-17-28)18-21-6-8-22(26)9-7-21/h3-9,23H,10-18H2,1-2H3/p+1

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,7,14,15,16,17,20,21,18,19,25,10,11,9,12,22,8,13,30,28,27,26,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;s8;;;s14;s15;;;s18;s19;s14s15;s10;s11;s9;s13s16s17;s18s19s22;s20s21s25;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;/rC:3.2476,5.6457,0;2.3786,6.1407,0;3.2505,4.6405,0;5.7627,-2.5892,0;5.4631,-4.2981,0;6.7528,-2.7628,0;6.4532,-4.4717,0;1.5155,4.6354,0;5.1229,-3.3578,0;1.5126,5.6406,0;2.3845,4.1303,0;7.1031,-3.705,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1081,-1.1662,0;.7781,-2.2801,0;2.7534,-1.9368,0;1.4234,-3.0506,0;;.6458,6.1393,0;2.3875,3.1303,0;4.1379,-3.185,0;0,2.0104,0;1.1236,-1.3417,0;2.4142,-2.8828,0;-.866,4.2604,0;8.0881,-3.8777,0;3.6795,5.8976,0;2.3771,6.6407,0;3.685,4.3931,0;5.5906,-2.1198,0;5.1415,-4.681,0;7.0727,-2.3785,0;6.6233,-4.9419,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9366,-.6966,0;2.5411,-.9163,0;.4559,-2.6625,0;.3457,-2.0289,0;3.0744,-1.5535,0;3.1871,-2.1856,0;1.5921,-3.5213,0;.9896,-3.2994,0;-.321,-.3833,0;.3965,5.7059,0;.8952,6.5727,0;.2124,6.3886,0;2.8875,3.1317,0;1.8875,3.1288,0;2.389,2.6303,0;4.0516,-3.6775,0;4.2243,-2.6926,0;2.4128,-3.3828,0;

Duplicates CHEMBL111982_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p7.sdf

Formula	C₂₅H₃₃IN₃O
MW	518.46
InChIKey	QRLCJGHAWBRZAF-DXISNIRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.83
logP	4.3583
PSA	27.99
MR	144.203
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.36627
PM7_Total_Energy_ev	-4587.02125
PM7_Electronic_Energy_ev	-41728.57829
PM7_Dipole_Debye	12.13494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.994
PM7_LUMO_Energy_ev	-4.073
PM7_COSMO_Area_square_ang	462.07
PM7_COSMO_Volue_cubic_ang	560.91
PM7_Electron_Affinity_ev	4.073
PM7_Ionization_Energy_ev	10.994
PM7_Energy_Gap_ev	6.921
PM7_Global_Hardness_ev	3.4605
PM7_Global_Softness_ev	0.2889755815633579
PM7_Chemical_Potential_ev	-7.5335
PM7_Electronigativity_ev	7.5335
PM7_Back_Donation_Energy_ev	-0.865125
PM7_Electrophilicity_ev	8.20020549776044
OPENEYE_Name	(2,6-dimethylphenyl)-[4-[4-[(4-iodophenyl)methyl]piperazin-4-ium-1-yl]-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)N3CC[NH+](CC3)Cc4ccc(cc4)I)C
Canonical_SMILES	Ic1ccc(cc1)C[N@@H+]1CCN(CC1)C1CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C25H32IN3O/c1-19-4-3-5-20(2)24(19)25(30)29-12-10-23(11-13-29)28-16-14-27(15-17-28)18-21-6-8-22(26)9-7-21/h3-9,23H,10-18H2,1-2H3/p+1/fC25H33IN3O/h27H/q+1
InChI_3D	1S/C25H32IN3O/c1-19-4-3-5-20(2)24(19)25(30)29-12-10-23(11-13-29)28-16-14-27(15-17-28)18-21-6-8-22(26)9-7-21/h3-9,23H,10-18H2,1-2H3/p+1
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,7,14,15,16,17,20,21,18,19,25,10,11,9,12,22,8,13,30,28,27,26,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;s8;;;s14;s15;;;s18;s19;s14s15;s10;s11;s9;s13s16s17;s18s19s22;s20s21s25;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;/rC:3.2476,5.6457,0;2.3786,6.1407,0;3.2505,4.6405,0;5.7627,-2.5892,0;5.4631,-4.2981,0;6.7528,-2.7628,0;6.4532,-4.4717,0;1.5155,4.6354,0;5.1229,-3.3578,0;1.5126,5.6406,0;2.3845,4.1303,0;7.1031,-3.705,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1081,-1.1662,0;.7781,-2.2801,0;2.7534,-1.9368,0;1.4234,-3.0506,0;;.6458,6.1393,0;2.3875,3.1303,0;4.1379,-3.185,0;0,2.0104,0;1.1236,-1.3417,0;2.4142,-2.8828,0;-.866,4.2604,0;8.0881,-3.8777,0;3.6795,5.8976,0;2.3771,6.6407,0;3.685,4.3931,0;5.5906,-2.1198,0;5.1415,-4.681,0;7.0727,-2.3785,0;6.6233,-4.9419,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9366,-.6966,0;2.5411,-.9163,0;.4559,-2.6625,0;.3457,-2.0289,0;3.0744,-1.5535,0;3.1871,-2.1856,0;1.5921,-3.5213,0;.9896,-3.2994,0;-.321,-.3833,0;.3965,5.7059,0;.8952,6.5727,0;.2124,6.3886,0;2.8875,3.1317,0;1.8875,3.1288,0;2.389,2.6303,0;4.0516,-3.6775,0;4.2243,-2.6926,0;2.4128,-3.3828,0;
Duplicates	CHEMBL111982_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p7.sdf