CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101281_p0_t1 (1363)

Formula C₂₅H₃₃N₄O₄

MW 453.56

InChIKey GJWYTBGQACNLKE-OOCAMGFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.1478

PSA 99.67

MR 136.531

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.15517

PM7_Total_Energy_ev -5433.71115

PM7_Electronic_Energy_ev -51663.63724

PM7_Dipole_Debye 16.27225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.582

PM7_LUMO_Energy_ev -3.482

PM7_COSMO_Area_square_ang 461.47

PM7_COSMO_Volue_cubic_ang 563.93

PM7_Electron_Affinity_ev 3.482

PM7_Ionization_Energy_ev 11.582

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -7.532

PM7_Electronigativity_ev 7.532

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 7.00383012345679

OPENEYE_Name (~{S})-methyl-[1-[2-methyl-6-nitro-4-(propanoylamino)benzoyl]-4-piperidyl]-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3c(cc(cc3N(=O)=O)NC(=O)CC)C)C

Canonical_SMILES CCC(=O)Nc1cc(C)c(c(c1)N(=O)=O)C(=O)N1CCC(CC1)[N@H+](CCc1ccccc1)C

InChI 1/C25H32N4O4/c1-4-23(30)26-20-16-18(2)24(22(17-20)29(32)33)25(31)28-14-11-21(12-15-28)27(3)13-10-19-8-6-5-7-9-19/h5-9,16-17,21H,4,10-15H2,1-3H3,(H,26,30)/p+1/fC25H33N4O4/h26-27H/q+1

InChI_3D 1S/C25H32N4O4/c1-4-23(30)26-20-16-18(2)24(22(17-20)29(32)33)25(31)28-14-11-21(12-15-28)27(3)13-10-19-8-6-5-7-9-19/h5-9,16-17,21H,4,10-15H2,1-3H3,(H,26,30)/p+1

AuxInfo 1/1/N:21,20,22,24,1,2,3,4,5,23,15,16,25,17,18,6,7,10,9,11,19,12,14,8,13,27,29,26,28,31,30,32,33/E:(6,7)(8,9)(11,12)(14,15)(32,33)/F:m/E:m/CRV:29.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;;;;s15;s16;s15s16;s10;;;s9;s14s21;s23;s13s17s18;s11s14;s12;s19s22s25;d13;d14;d28;d28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;/rC:4.3405,-5.183,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;2.3786,6.1407,0;3.2505,4.6405,0;1.5155,4.6354,0;3.0497,-3.6417,0;1.5126,5.6406,0;3.2476,5.6457,0;2.3845,4.1303,0;0,3.7604,0;4.9796,5.6533,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.6458,6.1393,0;6.7072,6.661,0;.3569,-1.9837,0;2.4077,-2.875,0;5.8434,6.1571,0;1.7656,-2.1083,0;0,2.0104,0;4.1114,6.1495,0;2.3875,3.1303,0;1.1236,-1.3417,0;-.866,4.2604,0;4.984,4.6533,0;1.5229,2.6277,0;3.255,2.6328,0;4.6615,-5.5663,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;2.3771,6.6407,0;3.685,4.3931,0;-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;-.321,-.3833,0;.8952,6.5727,0;.3965,5.7059,0;.2124,6.3886,0;6.9591,6.229,0;6.4553,7.0929,0;7.1391,6.9129,0;.0359,-1.6004,0;-.0264,-2.3047,0;.6779,-2.367,0;2.0243,-3.196,0;2.791,-2.554,0;6.0953,5.7252,0;5.5915,6.5891,0;1.3823,-2.4294,0;2.149,-1.7873,0;4.1092,6.6495,0;1.5069,-1.0206,0;

Duplicates CHEMBL101281_p0_t1;CHEMBL101281_p7_t0;CHEMBL101281_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t1.sdf

Formula	C₂₅H₃₃N₄O₄
MW	453.56
InChIKey	GJWYTBGQACNLKE-OOCAMGFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.1478
PSA	99.67
MR	136.531
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.15517
PM7_Total_Energy_ev	-5433.71115
PM7_Electronic_Energy_ev	-51663.63724
PM7_Dipole_Debye	16.27225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.582
PM7_LUMO_Energy_ev	-3.482
PM7_COSMO_Area_square_ang	461.47
PM7_COSMO_Volue_cubic_ang	563.93
PM7_Electron_Affinity_ev	3.482
PM7_Ionization_Energy_ev	11.582
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-7.532
PM7_Electronigativity_ev	7.532
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	7.00383012345679
OPENEYE_Name	(~{S})-methyl-[1-[2-methyl-6-nitro-4-(propanoylamino)benzoyl]-4-piperidyl]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3c(cc(cc3N(=O)=O)NC(=O)CC)C)C
Canonical_SMILES	CCC(=O)Nc1cc(C)c(c(c1)N(=O)=O)C(=O)N1CCC(CC1)[N@H+](CCc1ccccc1)C
InChI	1/C25H32N4O4/c1-4-23(30)26-20-16-18(2)24(22(17-20)29(32)33)25(31)28-14-11-21(12-15-28)27(3)13-10-19-8-6-5-7-9-19/h5-9,16-17,21H,4,10-15H2,1-3H3,(H,26,30)/p+1/fC25H33N4O4/h26-27H/q+1
InChI_3D	1S/C25H32N4O4/c1-4-23(30)26-20-16-18(2)24(22(17-20)29(32)33)25(31)28-14-11-21(12-15-28)27(3)13-10-19-8-6-5-7-9-19/h5-9,16-17,21H,4,10-15H2,1-3H3,(H,26,30)/p+1
AuxInfo	1/1/N:21,20,22,24,1,2,3,4,5,23,15,16,25,17,18,6,7,10,9,11,19,12,14,8,13,27,29,26,28,31,30,32,33/E:(6,7)(8,9)(11,12)(14,15)(32,33)/F:m/E:m/CRV:29.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;;;;s15;s16;s15s16;s10;;;s9;s14s21;s23;s13s17s18;s11s14;s12;s19s22s25;d13;d14;d28;d28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;/rC:4.3405,-5.183,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;2.3786,6.1407,0;3.2505,4.6405,0;1.5155,4.6354,0;3.0497,-3.6417,0;1.5126,5.6406,0;3.2476,5.6457,0;2.3845,4.1303,0;0,3.7604,0;4.9796,5.6533,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.6458,6.1393,0;6.7072,6.661,0;.3569,-1.9837,0;2.4077,-2.875,0;5.8434,6.1571,0;1.7656,-2.1083,0;0,2.0104,0;4.1114,6.1495,0;2.3875,3.1303,0;1.1236,-1.3417,0;-.866,4.2604,0;4.984,4.6533,0;1.5229,2.6277,0;3.255,2.6328,0;4.6615,-5.5663,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;2.3771,6.6407,0;3.685,4.3931,0;-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;-.321,-.3833,0;.8952,6.5727,0;.3965,5.7059,0;.2124,6.3886,0;6.9591,6.229,0;6.4553,7.0929,0;7.1391,6.9129,0;.0359,-1.6004,0;-.0264,-2.3047,0;.6779,-2.367,0;2.0243,-3.196,0;2.791,-2.554,0;6.0953,5.7252,0;5.5915,6.5891,0;1.3823,-2.4294,0;2.149,-1.7873,0;4.1092,6.6495,0;1.5069,-1.0206,0;
Duplicates	CHEMBL101281_p0_t1;CHEMBL101281_p7_t0;CHEMBL101281_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t1.sdf