CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101507_p7 (1597)

Formula C₂₈H₃₄N₃O₂

MW 444.6

InChIKey HLXTXLPHSTXNHU-WZVPYEPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 5.38278

PSA 74.4

MR 137.309

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.00863

PM7_Total_Energy_ev -5040.27753

PM7_Electronic_Energy_ev -47218.05968

PM7_Dipole_Debye 12.62941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.361

PM7_LUMO_Energy_ev -4.177

PM7_COSMO_Area_square_ang 492.94

PM7_COSMO_Volue_cubic_ang 588.63

PM7_Electron_Affinity_ev 4.177

PM7_Ionization_Energy_ev 11.361

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -7.769

PM7_Electronigativity_ev 7.769

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 8.40163711024499

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

SMILES C(#N)c1ccc(cc1)C(=O)C[NH+]2CCCCC2C(=O)NC(C=Cc3ccccc3)C(C)CC

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=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)/p+1/fC28H34N3O2/h30-31H/q+1

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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-5.7199,3.4094,0;4.5857,7.9899,0;4.7583,7.0049,0;3.6483,8.3383,0;-4.0933,2.8183,0;-4.398,4.5263,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.1038,2.9948,0;-3.4084,4.7028,0;-4.7354,3.585,0;3.0406,6.7037,0;-2.7563,3.938,0;1.6956,5.5841,0;1.8654,4.5986,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.6187,3.2158,0;4.0877,4.8455,0;-1.1275,3.3488,0;4.6804,3.5615,0;2.8037,4.2529,0;3.742,3.9072,0;-6.7044,3.2338,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;4.97,8.3098,0;5.2278,6.8327,0;3.5642,8.8312,0;-4.2641,2.3484,0;-4.7207,4.9083,0;4.0721,5.8693,0;2.4071,7.8695,0;-2.7827,2.6115,0;-3.2397,5.1735,0;1.2264,5.757,0;1.4811,4.2787,0;.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;5.7916,3.6849,0;5.4459,2.7466,0;6.0879,3.0429,0;3.6186,5.0184,0;4.2606,5.3147,0;4.5569,4.6727,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.5075,3.0923,0;4.8532,4.0307,0;2.9766,4.7221,0;3.5692,3.438,0;2.7779,2.9303,0;.3221,2.3928,0;

Duplicates CHEMBL101507_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p7.sdf

Formula	C₂₈H₃₄N₃O₂
MW	444.6
InChIKey	HLXTXLPHSTXNHU-WZVPYEPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	5.38278
PSA	74.4
MR	137.309
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.00863
PM7_Total_Energy_ev	-5040.27753
PM7_Electronic_Energy_ev	-47218.05968
PM7_Dipole_Debye	12.62941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.361
PM7_LUMO_Energy_ev	-4.177
PM7_COSMO_Area_square_ang	492.94
PM7_COSMO_Volue_cubic_ang	588.63
PM7_Electron_Affinity_ev	4.177
PM7_Ionization_Energy_ev	11.361
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-7.769
PM7_Electronigativity_ev	7.769
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	8.40163711024499
OPENEYE_Name	(1~{S},2~{S})-1-[2-(4-cyanophenyl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidin-1-ium-2-carboxamide
SMILES	C(#N)c1ccc(cc1)C(=O)C[NH+]2CCCCC2C(=O)NC(C=Cc3ccccc3)C(C)CC
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=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)/p+1/fC28H34N3O2/h30-31H/q+1
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)/p+1/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-5.7199,3.4094,0;4.5857,7.9899,0;4.7583,7.0049,0;3.6483,8.3383,0;-4.0933,2.8183,0;-4.398,4.5263,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.1038,2.9948,0;-3.4084,4.7028,0;-4.7354,3.585,0;3.0406,6.7037,0;-2.7563,3.938,0;1.6956,5.5841,0;1.8654,4.5986,0;-1.7718,4.1135,0;1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.6187,3.2158,0;4.0877,4.8455,0;-1.1275,3.3488,0;4.6804,3.5615,0;2.8037,4.2529,0;3.742,3.9072,0;-6.7044,3.2338,0;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;4.97,8.3098,0;5.2278,6.8327,0;3.5642,8.8312,0;-4.2641,2.3484,0;-4.7207,4.9083,0;4.0721,5.8693,0;2.4071,7.8695,0;-2.7827,2.6115,0;-3.2397,5.1735,0;1.2264,5.757,0;1.4811,4.2787,0;.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;5.7916,3.6849,0;5.4459,2.7466,0;6.0879,3.0429,0;3.6186,5.0184,0;4.2606,5.3147,0;4.5569,4.6727,0;-.7451,3.6709,0;-1.5099,3.0266,0;4.5075,3.0923,0;4.8532,4.0307,0;2.9766,4.7221,0;3.5692,3.438,0;2.7779,2.9303,0;.3221,2.3928,0;
Duplicates	CHEMBL101507_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101507_p7.sdf