CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180529_s0_p7 (96347)

Formula C₂₃H₂₉N₂O₆

MW 429.49

InChIKey TTZWEOINXHJHCY-JATXGGTDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.3698

PSA 87.53

MR 120.42

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.3908

PM7_Total_Energy_ev -5353.71961

PM7_Electronic_Energy_ev -50647.13989

PM7_Dipole_Debye 10.62233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.316

PM7_LUMO_Energy_ev -3.375

PM7_COSMO_Area_square_ang 394.44

PM7_COSMO_Volue_cubic_ang 506.06

PM7_Electron_Affinity_ev 3.375

PM7_Ionization_Energy_ev 11.316

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -7.3455

PM7_Electronigativity_ev 7.3455

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 6.794656875708349

OPENEYE_Name methyl (1~{S},4~{a}~{S},5~{a}~{R},6~{S},9~{R},10~{a}~{R})-6',7'-dimethoxy-1-methyl-2'-oxo-spiro[4~{a},5,5~{a},7,8,9,10,10~{a}-octahydro-1~{H}-pyrano[3,4-f]indolizin-9-ium-6,3'-indoline]-4-carboxylate

SMILES c1cc(c(c2c1C3(C(=O)N2)CC[NH+]4C3CC5C(=COC(C5C4)C)C(=O)OC)OC)OC

Canonical_SMILES COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@H]1[N@@H+](C2)CC[C@]21C(=O)Nc1c2ccc(c1OC)OC)C

InChI 1/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/p+1/fC23H29N2O6/h24-25H/q+1

InChI_3D 1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/p+1/t12-,13-,14+,18+,23-/m0/s1

AuxInfo 1/1/N:20,21,22,23,1,2,11,13,12,14,7,18,15,16,8,3,5,17,4,6,10,9,19,24,25,27,26,29,30,31,28/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;;s8;;;s11;;s8s12;s14s15;s12;s16;s3s9s11s17;s18;;;;s4s9;s13s14s17;d9;d10;s7s18;s5s21;s6s22;s10s23;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;-2.6895,1.512,0;-1.8805,.9242,0;2.5827,.3364,0;-1.985,-.0703,0;2.3383,1.4863,0;-.158,.7431,0;1.8383,2.3523,0;.0511,2.7322,0;-.967,1.3309,0;-.8624,2.3255,0;.7556,1.1499,0;-1.6715,2.9132,0;1.6691,.7431,0;-2.2307,3.7423,0;-1.5,-2.5981,0;2.5,-2.5981,0;-3.0031,-1.4716,0;2.4781,-.6581,0;.8601,2.1444,0;3.4487,.8364,0;-1.176,-.6581,0;-2.585,2.5065,0;-.5,-2.5981,0;1.5,-2.5981,0;-2.8986,-.4771,0;-.25,.433,0;-1,-.866,0;-3.1463,1.3086,0;2.7428,1.7802,0;2.6728,1.1147,0;.1216,.3286,0;-.5176,.3958,0;1.6838,2.8278,0;2.295,2.5557,0;-.2285,3.1467,0;.4108,3.0795,0;-1.3715,1.6248,0;-.4579,2.0316,0;1.1886,1.3999,0;-1.3118,3.2606,0;-2.6452,3.4627,0;-1.8161,4.0219,0;-2.5103,4.1568,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-3.5004,-1.4193,0;-2.5059,-1.5239,0;-3.0554,-1.9688,0;2.8497,-.9927,0;.9641,2.6335,0;

Duplicates ChEBI180529_s0_p7;ChEBI182435_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180529_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180529_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180529_s0_p7.sdf

Formula	C₂₃H₂₉N₂O₆
MW	429.49
InChIKey	TTZWEOINXHJHCY-JATXGGTDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.3698
PSA	87.53
MR	120.42
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.3908
PM7_Total_Energy_ev	-5353.71961
PM7_Electronic_Energy_ev	-50647.13989
PM7_Dipole_Debye	10.62233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.316
PM7_LUMO_Energy_ev	-3.375
PM7_COSMO_Area_square_ang	394.44
PM7_COSMO_Volue_cubic_ang	506.06
PM7_Electron_Affinity_ev	3.375
PM7_Ionization_Energy_ev	11.316
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-7.3455
PM7_Electronigativity_ev	7.3455
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	6.794656875708349
OPENEYE_Name	methyl (1~{S},4~{a}~{S},5~{a}~{R},6~{S},9~{R},10~{a}~{R})-6',7'-dimethoxy-1-methyl-2'-oxo-spiro[4~{a},5,5~{a},7,8,9,10,10~{a}-octahydro-1~{H}-pyrano[3,4-f]indolizin-9-ium-6,3'-indoline]-4-carboxylate
SMILES	c1cc(c(c2c1C3(C(=O)N2)CC[NH+]4C3CC5C(=COC(C5C4)C)C(=O)OC)OC)OC
Canonical_SMILES	COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@H]1[N@@H+](C2)CC[C@]21C(=O)Nc1c2ccc(c1OC)OC)C
InChI	1/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/p+1/fC23H29N2O6/h24-25H/q+1
InChI_3D	1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/p+1/t12-,13-,14+,18+,23-/m0/s1
AuxInfo	1/1/N:20,21,22,23,1,2,11,13,12,14,7,18,15,16,8,3,5,17,4,6,10,9,19,24,25,27,26,29,30,31,28/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;;s8;;;s11;;s8s12;s14s15;s12;s16;s3s9s11s17;s18;;;;s4s9;s13s14s17;d9;d10;s7s18;s5s21;s6s22;s10s23;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;-2.6895,1.512,0;-1.8805,.9242,0;2.5827,.3364,0;-1.985,-.0703,0;2.3383,1.4863,0;-.158,.7431,0;1.8383,2.3523,0;.0511,2.7322,0;-.967,1.3309,0;-.8624,2.3255,0;.7556,1.1499,0;-1.6715,2.9132,0;1.6691,.7431,0;-2.2307,3.7423,0;-1.5,-2.5981,0;2.5,-2.5981,0;-3.0031,-1.4716,0;2.4781,-.6581,0;.8601,2.1444,0;3.4487,.8364,0;-1.176,-.6581,0;-2.585,2.5065,0;-.5,-2.5981,0;1.5,-2.5981,0;-2.8986,-.4771,0;-.25,.433,0;-1,-.866,0;-3.1463,1.3086,0;2.7428,1.7802,0;2.6728,1.1147,0;.1216,.3286,0;-.5176,.3958,0;1.6838,2.8278,0;2.295,2.5557,0;-.2285,3.1467,0;.4108,3.0795,0;-1.3715,1.6248,0;-.4579,2.0316,0;1.1886,1.3999,0;-1.3118,3.2606,0;-2.6452,3.4627,0;-1.8161,4.0219,0;-2.5103,4.1568,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-3.5004,-1.4193,0;-2.5059,-1.5239,0;-3.0554,-1.9688,0;2.8497,-.9927,0;.9641,2.6335,0;
Duplicates	ChEBI180529_s0_p7;ChEBI182435_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180529_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180529_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180529_s0_p7.sdf