CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101507_p0 (1596)

Formula C₂₈H₃₃N₃O₂

MW 443.59

InChIKey HLXTXLPHSTXNHU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 5.16858

PSA 73.2

MR 136.346

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.22395

PM7_Total_Energy_ev -5032.92037

PM7_Electronic_Energy_ev -47381.8264

PM7_Dipole_Debye 8.25848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 486.23

PM7_COSMO_Volue_cubic_ang 587.94

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.3435922279474912

OPENEYE_Name (1~{S},2~{S})-1-[2-(4-cyanophenyl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidine-2-carboxamide

SMILES C(#N)c1ccc(cc1)C(=O)CN2CCCCC2C(=O)NC(C=Cc3ccccc3)C(C)CC

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc(cc1)C#N)/C=C/c1ccccc1)C

InChI 1/C28H33N3O2/c1-3-21(2)25(17-14-22-9-5-4-6-10-22)30-28(33)26-11-7-8-18-31(26)20-27(32)24-15-12-23(19-29)13-16-24/h4-6,9-10,12-17,21,25-26H,3,7-8,11,18,20H2,1-2H3,(H,30,33)/f/h30H

InChI_3D 1S/C28H33N3O2/c1-3-21(2)25(17-14-22-9-5-4-6-10-22)30-28(33)26-11-7-8-18-31(26)20-27(32)24-15-12-23(19-29)13-16-24/h4-6,9-10,12-17,21,25-26H,3,7-8,11,18,20H2,1-2H3,(H,30,33)/b17-14+/t21-,25+,26-/m0/s1

AuxInfo 1/1/N:23,24,26,2,3,4,18,19,7,8,20,5,6,14,9,10,15,21,1,25,28,12,11,13,27,22,16,17,29,31,30,32,33/E:(5,6)(9,10)(12,13)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;s1s5d6;d7s8;s9d10;s12;w14;s13;;;s18;s18;s19;s17s20;;;s16;s23;s15;s24s26s27;t1;s21s22s25;s17s27;d16;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:-3.4731,6.7656,0;6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;-2.61,5.2656,0;-1.7425,6.7681,0;4.9174,.9542,0;4.3175,-.6738,0;-1.7395,4.763,0;-.872,6.2655,0;-2.6071,6.2656,0;4.1411,.3157,0;-.866,5.2604,0;2.499,.9207,0;2.3292,1.9062,0;0,4.7604,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4035,4.4653,0;4.5061,2.4172,0;0,3.7604,0;4.6349,3.8255,0;3.0978,2.546,0;3.8663,3.1858,0;-4.3391,7.2656,0;0,2.0104,0;2.458,3.3146,0;.866,5.2604,0;.8327,3.9134,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;-3.0434,5.0162,0;-1.7432,7.2681,0;4.8339,1.4472,0;3.9342,-.9948,0;-1.7409,4.263,0;-.4397,6.5168,0;2.1147,.6009,0;1.86,2.0791,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;5.7233,4.081,0;5.0836,4.8496,0;5.7877,4.7852,0;4.1218,2.0973,0;4.8904,2.7371,0;4.826,2.0329,0;.5,3.7604,0;-.5,3.7604,0;4.315,4.2098,0;4.9548,3.4413,0;3.4176,2.1617,0;3.5464,3.5701,0;2.6308,3.7837,0;

Duplicates CHEMBL101507_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p0.sdf

Formula	C₂₈H₃₃N₃O₂
MW	443.59
InChIKey	HLXTXLPHSTXNHU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	5.16858
PSA	73.2
MR	136.346
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.22395
PM7_Total_Energy_ev	-5032.92037
PM7_Electronic_Energy_ev	-47381.8264
PM7_Dipole_Debye	8.25848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	486.23
PM7_COSMO_Volue_cubic_ang	587.94
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.3435922279474912
OPENEYE_Name	(1~{S},2~{S})-1-[2-(4-cyanophenyl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)C(=O)CN2CCCCC2C(=O)NC(C=Cc3ccccc3)C(C)CC
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc(cc1)C#N)/C=C/c1ccccc1)C
InChI	1/C28H33N3O2/c1-3-21(2)25(17-14-22-9-5-4-6-10-22)30-28(33)26-11-7-8-18-31(26)20-27(32)24-15-12-23(19-29)13-16-24/h4-6,9-10,12-17,21,25-26H,3,7-8,11,18,20H2,1-2H3,(H,30,33)/f/h30H
InChI_3D	1S/C28H33N3O2/c1-3-21(2)25(17-14-22-9-5-4-6-10-22)30-28(33)26-11-7-8-18-31(26)20-27(32)24-15-12-23(19-29)13-16-24/h4-6,9-10,12-17,21,25-26H,3,7-8,11,18,20H2,1-2H3,(H,30,33)/b17-14+/t21-,25+,26-/m0/s1
AuxInfo	1/1/N:23,24,26,2,3,4,18,19,7,8,20,5,6,14,9,10,15,21,1,25,28,12,11,13,27,22,16,17,29,31,30,32,33/E:(5,6)(9,10)(12,13)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;s1s5d6;d7s8;s9d10;s12;w14;s13;;;s18;s18;s19;s17s20;;;s16;s23;s15;s24s26s27;t1;s21s22s25;s17s27;d16;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:-3.4731,6.7656,0;6.0275,-.3793,0;5.8606,.6067,0;5.2608,-1.0213,0;-2.61,5.2656,0;-1.7425,6.7681,0;4.9174,.9542,0;4.3175,-.6738,0;-1.7395,4.763,0;-.872,6.2655,0;-2.6071,6.2656,0;4.1411,.3157,0;-.866,5.2604,0;2.499,.9207,0;2.3292,1.9062,0;0,4.7604,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4035,4.4653,0;4.5061,2.4172,0;0,3.7604,0;4.6349,3.8255,0;3.0978,2.546,0;3.8663,3.1858,0;-4.3391,7.2656,0;0,2.0104,0;2.458,3.3146,0;.866,5.2604,0;.8327,3.9134,0;6.4967,-.5521,0;6.2453,.9261,0;5.3464,-1.5139,0;-3.0434,5.0162,0;-1.7432,7.2681,0;4.8339,1.4472,0;3.9342,-.9948,0;-1.7409,4.263,0;-.4397,6.5168,0;2.1147,.6009,0;1.86,2.0791,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;5.7233,4.081,0;5.0836,4.8496,0;5.7877,4.7852,0;4.1218,2.0973,0;4.8904,2.7371,0;4.826,2.0329,0;.5,3.7604,0;-.5,3.7604,0;4.315,4.2098,0;4.9548,3.4413,0;3.4176,2.1617,0;3.5464,3.5701,0;2.6308,3.7837,0;
Duplicates	CHEMBL101507_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p0.sdf