CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7551_m1_s0_p0_t1 (3378)

Formula C₂₆H₃₀N₃O₆

MW 480.54

InChIKey ZBBHBTPTTSWHBA-QZYPXPGGNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.1127

PSA 114.89

MR 137.586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.77897

PM7_Total_Energy_ev -5919.6564

PM7_Electronic_Energy_ev -58830.42919

PM7_Dipole_Debye 12.11679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.059

PM7_LUMO_Energy_ev -3.605

PM7_COSMO_Area_square_ang 432.52

PM7_COSMO_Volue_cubic_ang 595.98

PM7_Electron_Affinity_ev 3.605

PM7_Ionization_Energy_ev 11.059

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -7.332

PM7_Electronigativity_ev 7.332

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 7.211996780252213

OPENEYE_Name (~{R})-benzyl-[2-[(4~{R})-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl]-methyl-ammonium

SMILES c1ccc(cc1)C[NH+](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)OCC[N@@H+](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/p+1/fC26H30N3O6/h28H/q+1

InChI_3D 1S/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/p+1/t24-/m1/s1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,6,7,5,8,25,26,9,24,15,16,11,10,12,13,14,19,17,18,27,29,28,30,31,32,33,34,35/E:(6,7)(9,10)(32,33)/F:m/E:m/CRV:29.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;d13;d14;s13;s14;s10s13s14;s15;s16;;;s11;;s25;s15s16;s12;s22s24s25;d17;d18;d28;d28;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;s29;/rC:8.6656,-3.019,0;8.67,-2.019,0;7.8003,-3.5203,0;2.7542,-1.9343,0;2.1088,-1.1704,0;7.8002,-1.5151,0;6.9305,-3.0164,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;6.926,-2.0113,0;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;5.6967,-.1435,0;-2.5966,-1.505,0;6.0607,-1.51,0;4.3301,-.5075,0;3.4648,-.0063,0;0,2.0104,0;1.0806,-3.9997,0;5.1954,-1.0088,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7237,-4.7655,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;9.0983,-3.2696,0;9.1037,-1.7703,0;7.8003,-4.0203,0;3.2465,-1.8465,0;2.2796,-.7005,0;7.8024,-1.0151,0;6.4979,-3.2671,0;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;6.1294,-.3941,0;5.2641,.1071,0;5.9473,.2892,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;6.3114,-1.0774,0;5.8101,-1.9427,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;4.9448,-1.4414,0;

Duplicates ChEBI7551_m1_s0_p0_t1;ChEBI7551_m1_s0_p7_t0;ChEBI7551_m1_s0_p7_t1;ChEBI135777_p0_t1;ChEBI135777_p7_t0;ChEBI135777_p7_t1;ChEBI180904_p0_t1;ChEBI180904_p7_t0;ChEBI180904_p7_t1;ChEBI180905_s0_p0_t1;ChEBI180905_s0_p7_t0;ChEBI180905_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t1.sdf

Formula	C₂₆H₃₀N₃O₆
MW	480.54
InChIKey	ZBBHBTPTTSWHBA-QZYPXPGGNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.1127
PSA	114.89
MR	137.586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.77897
PM7_Total_Energy_ev	-5919.6564
PM7_Electronic_Energy_ev	-58830.42919
PM7_Dipole_Debye	12.11679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.059
PM7_LUMO_Energy_ev	-3.605
PM7_COSMO_Area_square_ang	432.52
PM7_COSMO_Volue_cubic_ang	595.98
PM7_Electron_Affinity_ev	3.605
PM7_Ionization_Energy_ev	11.059
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-7.332
PM7_Electronigativity_ev	7.332
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	7.211996780252213
OPENEYE_Name	(~{R})-benzyl-[2-[(4~{R})-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl]-methyl-ammonium
SMILES	c1ccc(cc1)C[NH+](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)OCC[N@@H+](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/p+1/fC26H30N3O6/h28H/q+1
InChI_3D	1S/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/p+1/t24-/m1/s1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,6,7,5,8,25,26,9,24,15,16,11,10,12,13,14,19,17,18,27,29,28,30,31,32,33,34,35/E:(6,7)(9,10)(32,33)/F:m/E:m/CRV:29.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;d13;d14;s13;s14;s10s13s14;s15;s16;;;s11;;s25;s15s16;s12;s22s24s25;d17;d18;d28;d28;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;s29;/rC:8.6656,-3.019,0;8.67,-2.019,0;7.8003,-3.5203,0;2.7542,-1.9343,0;2.1088,-1.1704,0;7.8002,-1.5151,0;6.9305,-3.0164,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;6.926,-2.0113,0;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;5.6967,-.1435,0;-2.5966,-1.505,0;6.0607,-1.51,0;4.3301,-.5075,0;3.4648,-.0063,0;0,2.0104,0;1.0806,-3.9997,0;5.1954,-1.0088,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7237,-4.7655,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;9.0983,-3.2696,0;9.1037,-1.7703,0;7.8003,-4.0203,0;3.2465,-1.8465,0;2.2796,-.7005,0;7.8024,-1.0151,0;6.4979,-3.2671,0;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;6.1294,-.3941,0;5.2641,.1071,0;5.9473,.2892,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;6.3114,-1.0774,0;5.8101,-1.9427,0;4.0795,-.9402,0;4.5808,-.0749,0;3.2142,-.4389,0;3.7155,.4264,0;0,2.5104,0;4.9448,-1.4414,0;
Duplicates	ChEBI7551_m1_s0_p0_t1;ChEBI7551_m1_s0_p7_t0;ChEBI7551_m1_s0_p7_t1;ChEBI135777_p0_t1;ChEBI135777_p7_t0;ChEBI135777_p7_t1;ChEBI180904_p0_t1;ChEBI180904_p7_t0;ChEBI180904_p7_t1;ChEBI180905_s0_p0_t1;ChEBI180905_s0_p7_t0;ChEBI180905_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7551_m1_s0_p0_t1.sdf