CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105932_p0_t1 (6193)

Formula C₂₅H₃₂N₃O₄

MW 438.55

InChIKey FNNJASPFRMWKET-YLJARADMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 3.7816

PSA 87.64

MR 130.169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.42093

PM7_Total_Energy_ev -5233.36999

PM7_Electronic_Energy_ev -48646.19964

PM7_Dipole_Debye 16.6914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.646

PM7_LUMO_Energy_ev -4.127

PM7_COSMO_Area_square_ang 436.01

PM7_COSMO_Volue_cubic_ang 563.18

PM7_Electron_Affinity_ev 4.127

PM7_Ionization_Energy_ev 12.646

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -8.3865

PM7_Electronigativity_ev 8.3865

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 8.256060834605

OPENEYE_Name (~{S})-5-[acetyl-[(~{E})-3-(4-nitrophenyl)prop-2-enoyl]amino]pentyl-benzyl-ethyl-ammonium

SMILES c1ccc(cc1)C[NH+](CC)CCCCCN(C(=O)C=Cc2ccc(cc2)N(=O)=O)C(=O)C

Canonical_SMILES CC[N@H+](Cc1ccccc1)CCCCCN(C(=O)/C=C/c1ccc(cc1)N(=O)=O)C(=O)C

InChI 1/C25H31N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3/p+1/fC25H32N3O4/h26H/q+1

InChI_3D 1S/C25H31N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3/p+1/b17-14+

AuxInfo 1/1/N:18,17,24,1,20,2,3,22,21,6,7,4,5,13,8,9,14,25,23,19,16,10,11,12,15,28,27,26,30,29,31,32/E:(6,7)(10,11)(12,13)(15,16)(31,32)/F:m/E:m/CRV:28.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;;s16;;s11;;s20;s20;s21;s18;s22;s12;s15s16s23;s19s24s25;d15;d16;d26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,13.5079,0;-.8646,13.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,14.5131,0;-.8646,14.5131,0;-1.7321,13.0104,0;0,2.0104,0;-1.7321,15.0208,0;-1.7321,12.0104,0;-.866,11.5104,0;-.866,10.5104,0;.866,10.5104,0;1.732,10.0104,0;-2,4.0104,0;0,3.0104,0;0,7.0104,0;0,8.0104,0;0,6.0104,0;0,9.0104,0;-1,4.0104,0;0,5.0104,0;-1.7321,16.0208,0;0,10.0104,0;0,4.0104,0;-1.7321,10.0104,0;.866,11.5104,0;-2.5981,16.5208,0;-.866,16.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,13.2573,0;-.4319,13.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,14.7618,0;-.4308,14.7618,0;-2.1651,11.7604,0;-.433,11.7604,0;1.982,10.4434,0;2.1651,9.7604,0;1.482,9.5774,0;-2,3.5104,0;-2,4.5104,0;-2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,9.0104,0;.5,9.0104,0;-1,4.5104,0;-1,3.5104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;

Duplicates CHEMBL105932_p0_t1;CHEMBL105932_p7_t0;CHEMBL105932_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t1.sdf

Formula	C₂₅H₃₂N₃O₄
MW	438.55
InChIKey	FNNJASPFRMWKET-YLJARADMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	3.7816
PSA	87.64
MR	130.169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.42093
PM7_Total_Energy_ev	-5233.36999
PM7_Electronic_Energy_ev	-48646.19964
PM7_Dipole_Debye	16.6914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.646
PM7_LUMO_Energy_ev	-4.127
PM7_COSMO_Area_square_ang	436.01
PM7_COSMO_Volue_cubic_ang	563.18
PM7_Electron_Affinity_ev	4.127
PM7_Ionization_Energy_ev	12.646
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-8.3865
PM7_Electronigativity_ev	8.3865
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	8.256060834605
OPENEYE_Name	(~{S})-5-[acetyl-[(~{E})-3-(4-nitrophenyl)prop-2-enoyl]amino]pentyl-benzyl-ethyl-ammonium
SMILES	c1ccc(cc1)C[NH+](CC)CCCCCN(C(=O)C=Cc2ccc(cc2)N(=O)=O)C(=O)C
Canonical_SMILES	CC[N@H+](Cc1ccccc1)CCCCCN(C(=O)/C=C/c1ccc(cc1)N(=O)=O)C(=O)C
InChI	1/C25H31N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3/p+1/fC25H32N3O4/h26H/q+1
InChI_3D	1S/C25H31N3O4/c1-3-26(20-23-10-6-4-7-11-23)18-8-5-9-19-27(21(2)29)25(30)17-14-22-12-15-24(16-13-22)28(31)32/h4,6-7,10-17H,3,5,8-9,18-20H2,1-2H3/p+1/b17-14+
AuxInfo	1/1/N:18,17,24,1,20,2,3,22,21,6,7,4,5,13,8,9,14,25,23,19,16,10,11,12,15,28,27,26,30,29,31,32/E:(6,7)(10,11)(12,13)(15,16)(31,32)/F:m/E:m/CRV:28.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;w13;s14;;s16;;s11;;s20;s20;s21;s18;s22;s12;s15s16s23;s19s24s25;d15;d16;d26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,13.5079,0;-.8646,13.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,14.5131,0;-.8646,14.5131,0;-1.7321,13.0104,0;0,2.0104,0;-1.7321,15.0208,0;-1.7321,12.0104,0;-.866,11.5104,0;-.866,10.5104,0;.866,10.5104,0;1.732,10.0104,0;-2,4.0104,0;0,3.0104,0;0,7.0104,0;0,8.0104,0;0,6.0104,0;0,9.0104,0;-1,4.0104,0;0,5.0104,0;-1.7321,16.0208,0;0,10.0104,0;0,4.0104,0;-1.7321,10.0104,0;.866,11.5104,0;-2.5981,16.5208,0;-.866,16.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,13.2573,0;-.4319,13.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,14.7618,0;-.4308,14.7618,0;-2.1651,11.7604,0;-.433,11.7604,0;1.982,10.4434,0;2.1651,9.7604,0;1.482,9.5774,0;-2,3.5104,0;-2,4.5104,0;-2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,9.0104,0;.5,9.0104,0;-1,4.5104,0;-1,3.5104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;
Duplicates	CHEMBL105932_p0_t1;CHEMBL105932_p7_t0;CHEMBL105932_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105932_p0_t1.sdf