CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7551_m1_s0_p0_t0 (3377)

Formula C₂₆H₂₉N₃O₆

MW 479.53

InChIKey ZBBHBTPTTSWHBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 4.4212

PSA 117.53

MR 134.748

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.34144

PM7_Total_Energy_ev -5911.88189

PM7_Electronic_Energy_ev -58250.52539

PM7_Dipole_Debye 5.227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 434.29

PM7_COSMO_Volue_cubic_ang 597.68

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.8891291418052556

OPENEYE_Name ~{O}5-[2-[benzyl(methyl)amino]ethyl] ~{O}3-methyl (4~{R})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)CN(C)CCOC(=O)C2=C(NC(=C(C2c3cccc(c3)[N+](=O)[O-])C(=O)OC)C)C

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N](=O)O)C(=O)OCCN(Cc1ccccc1)C)C

InChI 1/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3

InChI_3D 1S/C26H30N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3,(H,32,33)/t24-/m1/s1

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,6,7,5,8,25,26,9,24,15,16,11,10,12,13,14,19,17,18,27,28,29,31,32,30,33,34,35/E:(6,7)(9,10)(32,33)/CRV:29.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;d13;d14;s13;s14;s10s13s14;s15;s16;;;s11;;s25;s15s16;s22s24s25;s12;s29;d17;d18;d29;s17s23;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:8.6715,.9914,0;7.8076,1.4952,0;8.6729,-.0087,0;2.7542,-1.9343,0;2.1088,-1.1704,0;6.9363,.9938,0;7.8017,-.51,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;6.9289,-.0113,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;5.194,-2.0088,0;-2.5966,-1.505,0;6.0622,-.51,0;4.3301,-.5075,0;3.4648,-.0063,0;0,2.0104,0;5.1954,-1.0088,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;9.1048,1.2407,0;7.809,1.9952,0;9.1059,-.2587,0;3.2465,-1.8465,0;2.2796,-.7005,0;6.5044,1.2457,0;7.8024,-1.01,0;2.7336,-3.2609,0;.2876,-2.372,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;4.694,-2.0081,0;5.694,-2.0095,0;5.1933,-2.5088,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;5.8128,-.0767,0;6.3116,-.9434,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;

Duplicates ChEBI7551_m1_s0_p0_t0;ChEBI135777_p0_t0;ChEBI180904_p0_t0;ChEBI180905_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t0.sdf

Formula	C₂₆H₂₉N₃O₆
MW	479.53
InChIKey	ZBBHBTPTTSWHBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	4.4212
PSA	117.53
MR	134.748
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.34144
PM7_Total_Energy_ev	-5911.88189
PM7_Electronic_Energy_ev	-58250.52539
PM7_Dipole_Debye	5.227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	434.29
PM7_COSMO_Volue_cubic_ang	597.68
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.8891291418052556
OPENEYE_Name	~{O}5-[2-[benzyl(methyl)amino]ethyl] ~{O}3-methyl (4~{R})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)CN(C)CCOC(=O)C2=C(NC(=C(C2c3cccc(c3)[N+](=O)[O-])C(=O)OC)C)C
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N](=O)O)C(=O)OCCN(Cc1ccccc1)C)C
InChI	1/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
InChI_3D	1S/C26H30N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3,(H,32,33)/t24-/m1/s1
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,6,7,5,8,25,26,9,24,15,16,11,10,12,13,14,19,17,18,27,28,29,31,32,30,33,34,35/E:(6,7)(9,10)(32,33)/CRV:29.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;d13;d14;s13;s14;s10s13s14;s15;s16;;;s11;;s25;s15s16;s22s24s25;s12;s29;d17;d18;d29;s17s23;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:8.6715,.9914,0;7.8076,1.4952,0;8.6729,-.0087,0;2.7542,-1.9343,0;2.1088,-1.1704,0;6.9363,.9938,0;7.8017,-.51,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;6.9289,-.0113,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;5.194,-2.0088,0;-2.5966,-1.505,0;6.0622,-.51,0;4.3301,-.5075,0;3.4648,-.0063,0;0,2.0104,0;5.1954,-1.0088,0;1.0806,-3.9997,0;1.7237,-4.7655,0;-2.5995,.495,0;1.7313,-1.0038,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;9.1048,1.2407,0;7.809,1.9952,0;9.1059,-.2587,0;3.2465,-1.8465,0;2.2796,-.7005,0;6.5044,1.2457,0;7.8024,-1.01,0;2.7336,-3.2609,0;.2876,-2.372,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;4.694,-2.0081,0;5.694,-2.0095,0;5.1933,-2.5088,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;5.8128,-.0767,0;6.3116,-.9434,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;
Duplicates	ChEBI7551_m1_s0_p0_t0;ChEBI135777_p0_t0;ChEBI180904_p0_t0;ChEBI180905_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t0.sdf