CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09232_s0_t0 (8889)

Formula C₂₇H₂₈N₂O₇

MW 492.53

InChIKey KJEBULYHNRNJTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 5

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 2.9

logP 5.0192

PSA 123.52

MR 138.062

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.39488

PM7_Total_Energy_ev -6129.85784

PM7_Electronic_Energy_ev -60420.28664

PM7_Dipole_Debye 9.82193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 431.79

PM7_COSMO_Volue_cubic_ang 600.62

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.7093093209799775

OPENEYE_Name ~{O}5-[(~{E})-cinnamyl] ~{O}3-(2-methoxyethyl) (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

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

Canonical_SMILES COCCOC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N](=O)O)C(=O)OC/C=C/c1ccccc1)C

InChI 1/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3

InChI_3D 1S/C27H29N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3,(H,32,33)/b11-8+/t25-/m0/s1

AuxInfo 1/0/N:22,23,24,1,2,3,4,18,5,6,17,7,8,25,27,26,9,15,16,10,11,12,13,14,21,19,20,28,29,31,32,30,33,36,34,35/E:(5,6)(9,10)(32,33)/CRV:29.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;d13;d14;s10;w17;s13;s14;s11s13s14;s15;s16;;s18;;s26;s15s16;s12;s29;d19;d20;d29;s19s25;s20s26;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-6.0654,-4.5152,0;-6.0697,-3.5152,0;-5.2001,-5.0165,0;2.7542,-1.9343,0;-5.1999,-3.0114,0;-4.3303,-4.5127,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;-4.3258,-3.5075,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4605,-3.0063,0;-3.4619,-2.0063,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;6.0607,-1.51,0;-2.5966,-1.505,0;3.4648,-.0063,0;4.3301,-.5075,0;0,2.0104,0;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;5.1954,-1.0088,0;-6.498,-4.7659,0;-6.5035,-3.2665,0;-5.2001,-5.5165,0;3.2465,-1.8465,0;-5.2021,-2.5114,0;-3.8976,-4.7633,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-3.0271,-3.2556,0;-3.8953,-1.7569,0;-.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;6.3114,-1.0774,0;5.8101,-1.9427,0;6.4934,-1.7607,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;3.2142,-.4389,0;3.7155,.4264,0;4.0795,-.9402,0;4.5808,-.0749,0;0,2.5104,0;

Duplicates DB09232_s0_t0;DB09232_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09232_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09232_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09232_s0_t0.sdf

Formula	C₂₇H₂₈N₂O₇
MW	492.53
InChIKey	KJEBULYHNRNJTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	5
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	2.9
logP	5.0192
PSA	123.52
MR	138.062
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.39488
PM7_Total_Energy_ev	-6129.85784
PM7_Electronic_Energy_ev	-60420.28664
PM7_Dipole_Debye	9.82193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	431.79
PM7_COSMO_Volue_cubic_ang	600.62
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.7093093209799775
OPENEYE_Name	~{O}5-[(~{E})-cinnamyl] ~{O}3-(2-methoxyethyl) (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C=CCOC(=O)C2=C(NC(=C(C2c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC)C)C
Canonical_SMILES	COCCOC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N](=O)O)C(=O)OC/C=C/c1ccccc1)C
InChI	1/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
InChI_3D	1S/C27H29N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3,(H,32,33)/b11-8+/t25-/m0/s1
AuxInfo	1/0/N:22,23,24,1,2,3,4,18,5,6,17,7,8,25,27,26,9,15,16,10,11,12,13,14,21,19,20,28,29,31,32,30,33,36,34,35/E:(5,6)(9,10)(32,33)/CRV:29.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;d13;d14;s10;w17;s13;s14;s11s13s14;s15;s16;;s18;;s26;s15s16;s12;s29;d19;d20;d29;s19s25;s20s26;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-6.0654,-4.5152,0;-6.0697,-3.5152,0;-5.2001,-5.0165,0;2.7542,-1.9343,0;-5.1999,-3.0114,0;-4.3303,-4.5127,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;-4.3258,-3.5075,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4605,-3.0063,0;-3.4619,-2.0063,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;6.0607,-1.51,0;-2.5966,-1.505,0;3.4648,-.0063,0;4.3301,-.5075,0;0,2.0104,0;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;5.1954,-1.0088,0;-6.498,-4.7659,0;-6.5035,-3.2665,0;-5.2001,-5.5165,0;3.2465,-1.8465,0;-5.2021,-2.5114,0;-3.8976,-4.7633,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-3.0271,-3.2556,0;-3.8953,-1.7569,0;-.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;6.3114,-1.0774,0;5.8101,-1.9427,0;6.4934,-1.7607,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;3.2142,-.4389,0;3.7155,.4264,0;4.0795,-.9402,0;4.5808,-.0749,0;0,2.5104,0;
Duplicates	DB09232_s0_t0;DB09232_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09232_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09232_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09232_s0_t0.sdf