CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100497_s0_p0 (517)

Formula C₂₈H₃₁N₅O

MW 453.59

InChIKey JGAHZDPLEUWCNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.28678

PSA 72.26

MR 140.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.39339

PM7_Total_Energy_ev -5082.23651

PM7_Electronic_Energy_ev -46993.75281

PM7_Dipole_Debye 3.69525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 494.92

PM7_COSMO_Volue_cubic_ang 582.64

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 2.786308816595945

OPENEYE_Name (2~{S})-2-[4-[(3~{R})-3-(benzylamino)-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NCc4ccccc4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NCc1ccccc1

InChI 1/C28H31N5O/c1-22-25(13-8-14-30-22)27(20-29)32-15-17-33(18-16-32)28(34)19-26(24-11-6-3-7-12-24)31-21-23-9-4-2-5-10-23/h2-14,26-27,31H,15-19,21H2,1H3

InChI_3D 1S/C28H31N5O/c1-22-25(13-8-14-30-22)27(20-29)32-15-17-33(18-16-32)28(34)19-26(24-11-6-3-7-12-24)31-21-23-9-4-2-5-10-23/h2-14,26-27,31H,15-19,21H2,1H3/t26-,27-/m1/s1

AuxInfo 1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,26,1,25,18,15,16,17,28,27,19,29,30,33,32,31,34/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s15;s19;s1s17;s16s26;t1;d14s18;s19s20s21;s22s23s27;s25s28;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;/rC:1.2315,-.8691,0;10.1877,-4.6334,0;10.1956,.8591,0;9.3224,-5.1346,0;10.192,-3.6334,0;10.1971,-.141,0;9.3318,1.3629,0;-.8675,.4975,0;8.4526,-4.6308,0;9.3222,-3.1295,0;9.3258,-.6423,0;8.4605,.8615,0;;-.8675,1.5027,0;8.4481,-3.6256,0;8.4531,-.1436,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;6.9338,-2.7485,0;6.0696,-1.5151,0;1.7328,-.0038,0;6.9363,-1.0164,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;7.4351,-1.8832,0;5.2014,-3.0139,0;10.6203,-4.884,0;10.629,1.1084,0;9.3224,-5.6346,0;10.6258,-3.3846,0;10.6301,-.391,0;9.3332,1.8629,0;-1.3001,.2469,0;8.0199,-4.8814,0;9.3244,-2.6295,0;9.3266,-1.1423,0;8.0286,1.1134,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.5012,-2.4978,0;6.6832,-3.1811,0;5.8202,-1.0818,0;6.3189,-1.9485,0;1.9834,.4289,0;6.687,-.583,0;7.9351,-1.8839,0;

Duplicates CHEMBL100497_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p0.sdf

Formula	C₂₈H₃₁N₅O
MW	453.59
InChIKey	JGAHZDPLEUWCNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.28678
PSA	72.26
MR	140.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.39339
PM7_Total_Energy_ev	-5082.23651
PM7_Electronic_Energy_ev	-46993.75281
PM7_Dipole_Debye	3.69525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	494.92
PM7_COSMO_Volue_cubic_ang	582.64
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	2.786308816595945
OPENEYE_Name	(2~{S})-2-[4-[(3~{R})-3-(benzylamino)-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NCc4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NCc1ccccc1
InChI	1/C28H31N5O/c1-22-25(13-8-14-30-22)27(20-29)32-15-17-33(18-16-32)28(34)19-26(24-11-6-3-7-12-24)31-21-23-9-4-2-5-10-23/h2-14,26-27,31H,15-19,21H2,1H3
InChI_3D	1S/C28H31N5O/c1-22-25(13-8-14-30-22)27(20-29)32-15-17-33(18-16-32)28(34)19-26(24-11-6-3-7-12-24)31-21-23-9-4-2-5-10-23/h2-14,26-27,31H,15-19,21H2,1H3/t26-,27-/m1/s1
AuxInfo	1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,26,1,25,18,15,16,17,28,27,19,29,30,33,32,31,34/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s15;s19;s1s17;s16s26;t1;d14s18;s19s20s21;s22s23s27;s25s28;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;/rC:1.2315,-.8691,0;10.1877,-4.6334,0;10.1956,.8591,0;9.3224,-5.1346,0;10.192,-3.6334,0;10.1971,-.141,0;9.3318,1.3629,0;-.8675,.4975,0;8.4526,-4.6308,0;9.3222,-3.1295,0;9.3258,-.6423,0;8.4605,.8615,0;;-.8675,1.5027,0;8.4481,-3.6256,0;8.4531,-.1436,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;6.9338,-2.7485,0;6.0696,-1.5151,0;1.7328,-.0038,0;6.9363,-1.0164,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;7.4351,-1.8832,0;5.2014,-3.0139,0;10.6203,-4.884,0;10.629,1.1084,0;9.3224,-5.6346,0;10.6258,-3.3846,0;10.6301,-.391,0;9.3332,1.8629,0;-1.3001,.2469,0;8.0199,-4.8814,0;9.3244,-2.6295,0;9.3266,-1.1423,0;8.0286,1.1134,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.5012,-2.4978,0;6.6832,-3.1811,0;5.8202,-1.0818,0;6.3189,-1.9485,0;1.9834,.4289,0;6.687,-.583,0;7.9351,-1.8839,0;
Duplicates	CHEMBL100497_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100497_s0_p0.sdf