CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101614_p7 (1720)

Formula C₂₈H₃₅N₂O₄

MW 463.6

InChIKey AVFDJMFSWGPFFE-KJOUTYLWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.8

logP 5.2398

PSA 69.07

MR 138.657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.34267

PM7_Total_Energy_ev -5458.10253

PM7_Electronic_Energy_ev -51196.14338

PM7_Dipole_Debye 10.33525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.297

PM7_LUMO_Energy_ev -3.695

PM7_COSMO_Area_square_ang 493.25

PM7_COSMO_Volue_cubic_ang 589.71

PM7_Electron_Affinity_ev 3.695

PM7_Ionization_Energy_ev 11.297

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -7.496

PM7_Electronigativity_ev 7.496

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 7.391478032096817

OPENEYE_Name (1~{S},2~{S})-1-[2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidin-1-ium-2-carboxamide

SMILES c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCC[NH+]2CC(=O)c3ccc4c(c3)OCO4

Canonical_SMILES CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccc2c(c1)OCO2)/C=C/c1ccccc1)C

InChI 1/C28H34N2O4/c1-3-20(2)23(14-12-21-9-5-4-6-10-21)29-28(32)24-11-7-8-16-30(24)18-25(31)22-13-15-26-27(17-22)34-19-33-26/h4-6,9-10,12-15,17,20,23-24H,3,7-8,11,16,18-19H2,1-2H3,(H,29,32)/p+1/fC28H35N2O4/h29-30H/q+1

InChI_3D 1S/C28H34N2O4/c1-3-20(2)23(14-12-21-9-5-4-6-10-21)29-28(32)24-11-7-8-16-30(24)18-25(31)22-13-15-26-27(17-22)34-19-33-26/h4-6,9-10,12-15,17,20,23-24H,3,7-8,11,16,18-19H2,1-2H3,(H,29,32)/p+1/b14-12+/t20-,23+,24-/m0/s1

AuxInfo 1/1/N:23,24,26,1,2,3,17,18,4,5,19,13,6,14,7,20,8,25,21,28,9,10,27,22,15,11,12,16,30,29,31,32,33,34/E:(5,6)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;s10;;;s17;s17;s18;;s16s19;;;s15;s23;s14;s24s26s27;s20s22s25;s16s27;d15;d16;s11s21;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s29;/rC:4.5857,7.9899,0;4.7583,7.0049,0;3.6483,8.3383,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.0997,2.9926,0;-4.089,2.8117,0;-3.4021,4.7023,0;3.0406,6.7037,0;-2.7563,3.938,0;-4.7314,3.5854,0;-4.3875,4.532,0;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;-6.016,4.588,0;.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;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;-5.7378,3.6202,0;-5.1814,5.1517,0;4.97,8.3098,0;5.2278,6.8327,0;3.5642,8.8312,0;4.0721,5.8693,0;2.4071,7.8695,0;-2.777,2.6107,0;-4.2597,2.3417,0;-3.2311,5.1722,0;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;-6.4795,4.4004,0;-6.251,5.0293,0;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 CHEMBL101614_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p7.sdf

Formula	C₂₈H₃₅N₂O₄
MW	463.6
InChIKey	AVFDJMFSWGPFFE-KJOUTYLWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.8
logP	5.2398
PSA	69.07
MR	138.657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.34267
PM7_Total_Energy_ev	-5458.10253
PM7_Electronic_Energy_ev	-51196.14338
PM7_Dipole_Debye	10.33525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.297
PM7_LUMO_Energy_ev	-3.695
PM7_COSMO_Area_square_ang	493.25
PM7_COSMO_Volue_cubic_ang	589.71
PM7_Electron_Affinity_ev	3.695
PM7_Ionization_Energy_ev	11.297
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-7.496
PM7_Electronigativity_ev	7.496
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	7.391478032096817
OPENEYE_Name	(1~{S},2~{S})-1-[2-(1,3-benzodioxol-5-yl)-2-oxo-ethyl]-~{N}-[(1~{S},2~{S})-2-methyl-1-[(~{E})-styryl]butyl]piperidin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C=CC(C(C)CC)NC(=O)C2CCCC[NH+]2CC(=O)c3ccc4c(c3)OCO4
Canonical_SMILES	CC[C@@H]([C@H](NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)c1ccc2c(c1)OCO2)/C=C/c1ccccc1)C
InChI	1/C28H34N2O4/c1-3-20(2)23(14-12-21-9-5-4-6-10-21)29-28(32)24-11-7-8-16-30(24)18-25(31)22-13-15-26-27(17-22)34-19-33-26/h4-6,9-10,12-15,17,20,23-24H,3,7-8,11,16,18-19H2,1-2H3,(H,29,32)/p+1/fC28H35N2O4/h29-30H/q+1
InChI_3D	1S/C28H34N2O4/c1-3-20(2)23(14-12-21-9-5-4-6-10-21)29-28(32)24-11-7-8-16-30(24)18-25(31)22-13-15-26-27(17-22)34-19-33-26/h4-6,9-10,12-15,17,20,23-24H,3,7-8,11,16,18-19H2,1-2H3,(H,29,32)/p+1/b14-12+/t20-,23+,24-/m0/s1
AuxInfo	1/1/N:23,24,26,1,2,3,17,18,4,5,19,13,6,14,7,20,8,25,21,28,9,10,27,22,15,11,12,16,30,29,31,32,33,34/E:(5,6)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;s10;;;s17;s17;s18;;s16s19;;;s15;s23;s14;s24s26s27;s20s22s25;s16s27;d15;d16;s11s21;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s30;s29;/rC:4.5857,7.9899,0;4.7583,7.0049,0;3.6483,8.3383,0;3.9858,6.3618,0;2.8758,7.6952,0;-3.0997,2.9926,0;-4.089,2.8117,0;-3.4021,4.7023,0;3.0406,6.7037,0;-2.7563,3.938,0;-4.7314,3.5854,0;-4.3875,4.532,0;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;-6.016,4.588,0;.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;0,2.0104,0;2.458,3.3146,0;-1.4316,5.0539,0;.8327,3.9134,0;-5.7378,3.6202,0;-5.1814,5.1517,0;4.97,8.3098,0;5.2278,6.8327,0;3.5642,8.8312,0;4.0721,5.8693,0;2.4071,7.8695,0;-2.777,2.6107,0;-4.2597,2.3417,0;-3.2311,5.1722,0;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;-6.4795,4.4004,0;-6.251,5.0293,0;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	CHEMBL101614_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101614_p7.sdf