CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101281_p0_t0 (1362)

Formula C₂₅H₃₂N₄O₄

MW 452.55

InChIKey GJWYTBGQACNLKE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 4.4563

PSA 102.31

MR 133.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.57863

PM7_Total_Energy_ev -5426.33737

PM7_Electronic_Energy_ev -49326.10831

PM7_Dipole_Debye 4.47693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 476.84

PM7_COSMO_Volue_cubic_ang 564.5

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.187170672462286

OPENEYE_Name ~{N}-[3-methyl-4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-5-nitro-phenyl]propanamide

SMILES c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3c(cc(cc3[N+](=O)[O-])NC(=O)CC)C)C

Canonical_SMILES CCC(=O)Nc1cc(C)c(c(c1)[N](=O)O)C(=O)N1CCC(CC1)N(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)/f/h26H

InChI_3D 1S/C25H33N4O4/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)(H,32,33)

AuxInfo 1/1/N:21,20,22,24,1,2,3,4,5,23,15,16,25,17,18,6,7,10,9,11,19,12,14,8,13,27,28,26,29,32,31,30,33/E:(6,7)(8,9)(11,12)(14,15)(32,33)/F:m/E:m/CRV:29.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;;;;s15;s16;s15s16;s10;;;s9;s14s21;s23;s13s17s18;s11s14;s19s22s25;s12;s29;d13;d14;d29;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;/rC:-.5946,-6.0482,0;-1.2389,-5.2834,0;.3909,-5.8784,0;-.8942,-4.3392,0;.7356,-4.9342,0;2.3786,6.1407,0;3.2505,4.6405,0;1.5155,4.6354,0;.0948,-4.1597,0;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;2.1086,-1.169,0;.4377,-3.2204,0;5.8434,6.1571,0;.7807,-2.281,0;0,2.0104,0;4.1114,6.1495,0;1.1236,-1.3417,0;2.3875,3.1303,0;1.5229,2.6277,0;-.866,4.2604,0;4.984,4.6533,0;3.255,2.6328,0;-.7661,-6.5179,0;-1.7313,-5.3705,0;.7113,-6.2622,0;-1.2164,-3.9568,0;1.2283,-4.8493,0;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;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;-.032,-3.0489,0;.9074,-3.3919,0;6.0953,5.7252,0;5.5915,6.5891,0;.311,-2.1096,0;1.2503,-2.4525,0;4.1092,6.6495,0;

Duplicates CHEMBL101281_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t0.sdf

Formula	C₂₅H₃₂N₄O₄
MW	452.55
InChIKey	GJWYTBGQACNLKE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	4.4563
PSA	102.31
MR	133.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.57863
PM7_Total_Energy_ev	-5426.33737
PM7_Electronic_Energy_ev	-49326.10831
PM7_Dipole_Debye	4.47693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	476.84
PM7_COSMO_Volue_cubic_ang	564.5
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.187170672462286
OPENEYE_Name	~{N}-[3-methyl-4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-5-nitro-phenyl]propanamide
SMILES	c1ccc(cc1)CCN(C2CCN(CC2)C(=O)c3c(cc(cc3[N+](=O)[O-])NC(=O)CC)C)C
Canonical_SMILES	CCC(=O)Nc1cc(C)c(c(c1)[N](=O)O)C(=O)N1CCC(CC1)N(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)/f/h26H
InChI_3D	1S/C25H33N4O4/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)(H,32,33)
AuxInfo	1/1/N:21,20,22,24,1,2,3,4,5,23,15,16,25,17,18,6,7,10,9,11,19,12,14,8,13,27,28,26,29,32,31,30,33/E:(6,7)(8,9)(11,12)(14,15)(32,33)/F:m/E:m/CRV:29.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;;;;s15;s16;s15s16;s10;;;s9;s14s21;s23;s13s17s18;s11s14;s19s22s25;s12;s29;d13;d14;d29;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;/rC:-.5946,-6.0482,0;-1.2389,-5.2834,0;.3909,-5.8784,0;-.8942,-4.3392,0;.7356,-4.9342,0;2.3786,6.1407,0;3.2505,4.6405,0;1.5155,4.6354,0;.0948,-4.1597,0;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;2.1086,-1.169,0;.4377,-3.2204,0;5.8434,6.1571,0;.7807,-2.281,0;0,2.0104,0;4.1114,6.1495,0;1.1236,-1.3417,0;2.3875,3.1303,0;1.5229,2.6277,0;-.866,4.2604,0;4.984,4.6533,0;3.255,2.6328,0;-.7661,-6.5179,0;-1.7313,-5.3705,0;.7113,-6.2622,0;-1.2164,-3.9568,0;1.2283,-4.8493,0;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;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;-.032,-3.0489,0;.9074,-3.3919,0;6.0953,5.7252,0;5.5915,6.5891,0;.311,-2.1096,0;1.2503,-2.4525,0;4.1092,6.6495,0;
Duplicates	CHEMBL101281_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101281_p0_t0.sdf