CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111982_p0 (13099)

Formula C₂₅H₃₂IN₃O

MW 517.45

InChIKey QRLCJGHAWBRZAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.83

logP 4.1441

PSA 26.79

MR 143.241

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.79428

PM7_Total_Energy_ev -4579.75764

PM7_Electronic_Energy_ev -41182.37487

PM7_Dipole_Debye 4.75782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 461.03

PM7_COSMO_Volue_cubic_ang 555.05

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 2.4008849682427664

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

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)N3CCN(CC3)Cc4ccc(cc4)I)C

Canonical_SMILES Ic1ccc(cc1)CN1CCN(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

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

AuxInfo 1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.2476,5.6457,0;2.3786,6.1407,0;3.2505,4.6405,0;4.6828,-4.2406,0;3.3526,-5.3545,0;5.3282,-5.0112,0;3.998,-6.1252,0;1.5155,4.6354,0;3.6983,-4.4161,0;1.5126,5.6406,0;2.3845,4.1303,0;4.9891,-5.9575,0;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;3.0563,-3.6495,0;0,2.0104,0;1.1236,-1.3417,0;2.4142,-2.8828,0;-.866,4.2604,0;5.6311,-6.7241,0;3.6795,5.8976,0;2.3771,6.6407,0;3.685,4.3931,0;4.8536,-3.7707,0;2.86,-5.4402,0;5.8204,-4.9234,0;3.8252,-6.5944,0;-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;2.6729,-3.9705,0;3.4396,-3.3285,0;

Duplicates CHEMBL111982_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p0.sdf

Formula	C₂₅H₃₂IN₃O
MW	517.45
InChIKey	QRLCJGHAWBRZAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.83
logP	4.1441
PSA	26.79
MR	143.241
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.79428
PM7_Total_Energy_ev	-4579.75764
PM7_Electronic_Energy_ev	-41182.37487
PM7_Dipole_Debye	4.75782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	461.03
PM7_COSMO_Volue_cubic_ang	555.05
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	2.4008849682427664
OPENEYE_Name	(2,6-dimethylphenyl)-[4-[4-[(4-iodophenyl)methyl]piperazin-1-yl]-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)N3CCN(CC3)Cc4ccc(cc4)I)C
Canonical_SMILES	Ic1ccc(cc1)CN1CCN(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
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
AuxInfo	1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.2476,5.6457,0;2.3786,6.1407,0;3.2505,4.6405,0;4.6828,-4.2406,0;3.3526,-5.3545,0;5.3282,-5.0112,0;3.998,-6.1252,0;1.5155,4.6354,0;3.6983,-4.4161,0;1.5126,5.6406,0;2.3845,4.1303,0;4.9891,-5.9575,0;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;3.0563,-3.6495,0;0,2.0104,0;1.1236,-1.3417,0;2.4142,-2.8828,0;-.866,4.2604,0;5.6311,-6.7241,0;3.6795,5.8976,0;2.3771,6.6407,0;3.685,4.3931,0;4.8536,-3.7707,0;2.86,-5.4402,0;5.8204,-4.9234,0;3.8252,-6.5944,0;-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;2.6729,-3.9705,0;3.4396,-3.3285,0;
Duplicates	CHEMBL111982_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111982_p0.sdf