CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6957_p7 (3166)

Formula C₂₁H₂₅N₂O₄

MW 369.44

InChIKey JMIAZDVHNCCPDM-KECWQCPTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.3526

PSA 69.07

MR 107.436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.4889

PM7_Total_Energy_ev -4464.24116

PM7_Electronic_Energy_ev -39415.42642

PM7_Dipole_Debye 9.10181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.142

PM7_LUMO_Energy_ev -3.471

PM7_COSMO_Area_square_ang 356.18

PM7_COSMO_Volue_cubic_ang 435.51

PM7_Electron_Affinity_ev 3.471

PM7_Ionization_Energy_ev 12.142

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -7.8065

PM7_Electronigativity_ev 7.8065

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 7.028190779610195

OPENEYE_Name methyl (1~{S},4~{a}~{S},5~{a}~{S},6~{R},9~{R},10~{a}~{R})-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 c1ccc2c(c1)C3(C(=O)N2)CC[NH+]4C3CC5C(=COC(C5C4)C)C(=O)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)Nc1c2cccc1)C

InChI 1/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/fC21H25N2O4/h22-23H/q+1

InChI_3D 1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14+,18-,21+/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,11,13,12,14,7,18,15,16,8,5,6,17,10,9,19,22,23,25,24,27,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s8;;;s11;;s8s12;s14s15;s12;s16;s5s9s11s17;s18;;s6s9;s13s14s17;d9;d10;s7s18;s10s21;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;.9646,3.0852,0;.8601,2.0907,0;2.5827,-2.0685,0;-.7386,1.3789,0;3.4563,-1.2818,0;1.5646,.5084,0;3.9563,-.4158,0;3.3917,1.3218,0;1.6691,1.5029,0;2.5827,1.9096,0;2.3736,-.0794,0;2.6872,2.9042,0;2.4781,-1.0739,0;3.1256,3.8029,0;-1.4431,2.9612,0;1.6691,-2.4752,0;3.2872,.3273,0;3.4487,-2.5685,0;-.8431,.3844,0;1.8782,3.4919,0;-1.5476,1.9667,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.5601,3.3791,0;3.9131,-1.4852,0;3.3018,-1.7574,0;1.3454,.059,0;1.084,.6462,0;4.2909,-.0443,0;4.3608,-.7097,0;3.6109,1.7712,0;3.8723,1.184,0;1.7214,2.0002,0;2.5304,1.4124,0;2.8066,-.3294,0;3.1678,2.7663,0;2.6762,4.0221,0;3.575,3.5838,0;3.3448,4.2523,0;-1.9403,3.0135,0;-.9458,2.9089,0;-1.3908,3.4585,0;1.5652,-2.9643,0;3.7627,.4818,0;

Duplicates ChEBI6957_p7;ChEBI81201_p7;ChEBI81202_p7;ChEBI81203_p7;ChEBI81204_p7;ChEBI81205_p7;ChEBI81206_p7;ChEBI181753_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6957_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6957_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6957_p7.sdf

Formula	C₂₁H₂₅N₂O₄
MW	369.44
InChIKey	JMIAZDVHNCCPDM-KECWQCPTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.3526
PSA	69.07
MR	107.436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.4889
PM7_Total_Energy_ev	-4464.24116
PM7_Electronic_Energy_ev	-39415.42642
PM7_Dipole_Debye	9.10181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.142
PM7_LUMO_Energy_ev	-3.471
PM7_COSMO_Area_square_ang	356.18
PM7_COSMO_Volue_cubic_ang	435.51
PM7_Electron_Affinity_ev	3.471
PM7_Ionization_Energy_ev	12.142
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-7.8065
PM7_Electronigativity_ev	7.8065
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	7.028190779610195
OPENEYE_Name	methyl (1~{S},4~{a}~{S},5~{a}~{S},6~{R},9~{R},10~{a}~{R})-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	c1ccc2c(c1)C3(C(=O)N2)CC[NH+]4C3CC5C(=COC(C5C4)C)C(=O)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)Nc1c2cccc1)C
InChI	1/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/fC21H25N2O4/h22-23H/q+1
InChI_3D	1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14+,18-,21+/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,11,13,12,14,7,18,15,16,8,5,6,17,10,9,19,22,23,25,24,27,26/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s8;;;s11;;s8s12;s14s15;s12;s16;s5s9s11s17;s18;;s6s9;s13s14s17;d9;d10;s7s18;s10s21;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;.9646,3.0852,0;.8601,2.0907,0;2.5827,-2.0685,0;-.7386,1.3789,0;3.4563,-1.2818,0;1.5646,.5084,0;3.9563,-.4158,0;3.3917,1.3218,0;1.6691,1.5029,0;2.5827,1.9096,0;2.3736,-.0794,0;2.6872,2.9042,0;2.4781,-1.0739,0;3.1256,3.8029,0;-1.4431,2.9612,0;1.6691,-2.4752,0;3.2872,.3273,0;3.4487,-2.5685,0;-.8431,.3844,0;1.8782,3.4919,0;-1.5476,1.9667,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.5601,3.3791,0;3.9131,-1.4852,0;3.3018,-1.7574,0;1.3454,.059,0;1.084,.6462,0;4.2909,-.0443,0;4.3608,-.7097,0;3.6109,1.7712,0;3.8723,1.184,0;1.7214,2.0002,0;2.5304,1.4124,0;2.8066,-.3294,0;3.1678,2.7663,0;2.6762,4.0221,0;3.575,3.5838,0;3.3448,4.2523,0;-1.9403,3.0135,0;-.9458,2.9089,0;-1.3908,3.4585,0;1.5652,-2.9643,0;3.7627,.4818,0;
Duplicates	ChEBI6957_p7;ChEBI81201_p7;ChEBI81202_p7;ChEBI81203_p7;ChEBI81204_p7;ChEBI81205_p7;ChEBI81206_p7;ChEBI181753_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6957_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6957_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6957_p7.sdf