CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3384_p7 (1219)

Formula C₂₃H₂₉N₂O₆

MW 429.49

InChIKey QIZNWMMOECVGAP-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 -61.70743

PM7_Total_Energy_ev -5354.02147

PM7_Electronic_Energy_ev -49638.73752

PM7_Dipole_Debye 9.29504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.067

PM7_LUMO_Energy_ev -3.315

PM7_COSMO_Area_square_ang 412.66

PM7_COSMO_Volue_cubic_ang 498.65

PM7_Electron_Affinity_ev 3.315

PM7_Ionization_Energy_ev 11.067

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -7.191

PM7_Electronigativity_ev 7.191

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 6.6705986842105265

OPENEYE_Name methyl (1~{S},4~{a}~{S},5~{a}~{S},6~{R},9~{R},10~{a}~{S})-5',6'-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 c1c2c(cc(c1OC)OC)NC(=O)C23CC[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)Nc1c2cc(OC)c(c1)OC)C

InChI 1/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/p+1/fC23H29N2O6/h24-25H/q+1

InChI_3D 1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/p+1/t12-,13-,14-,20-,23+/m0/s1

AuxInfo 1/1/N:20,21,22,23,11,13,12,1,2,14,7,18,15,16,8,3,4,5,6,17,10,9,19,24,25,27,26,29,30,31,28/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;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:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;.0354,-3.0852,0;.1399,-2.0907,0;-1.5827,2.0685,0;1.0534,-1.6839,0;-2.4563,1.2818,0;-.5646,-.5084,0;-2.9563,.4158,0;-2.3917,-1.3218,0;-.6691,-1.5029,0;-1.5827,-1.9096,0;-1.3736,.0794,0;-1.6872,-2.9042,0;-1.4781,1.0739,0;-2.1256,-3.8029,0;2.875,-1.5155,0;3,1.732,0;1.7579,-3.2662,0;-.6691,2.4752,0;-2.2872,-.3273,0;-2.4487,2.5685,0;1.158,-.6894,0;-.8782,-3.4919,0;1.875,-1.5155,0;2.5,.866,0;1.8625,-2.2717,0;-.25,-.433,0;1.25,2.1651,0;.4399,-3.3791,0;-2.9131,1.4852,0;-2.3018,1.7574,0;-.3454,-.059,0;-.084,-.6462,0;-3.2909,.0443,0;-3.3608,.7097,0;-2.6109,-1.7712,0;-2.8723,-1.184,0;-.7214,-2.0002,0;-1.5304,-1.4124,0;-1.8066,.3294,0;-2.1678,-2.7663,0;-1.6762,-4.0221,0;-2.575,-3.5838,0;-2.3448,-4.2523,0;2.875,-1.0155,0;2.875,-2.0155,0;3.375,-1.5155,0;2.567,1.982,0;3.433,1.482,0;3.25,2.1651,0;2.2552,-3.3185,0;1.2607,-3.214,0;1.7057,-3.7635,0;-.5652,2.9643,0;-2.7627,-.4818,0;

Duplicates ChEBI3384_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3384_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3384_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3384_p7.sdf

Formula	C₂₃H₂₉N₂O₆
MW	429.49
InChIKey	QIZNWMMOECVGAP-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	-61.70743
PM7_Total_Energy_ev	-5354.02147
PM7_Electronic_Energy_ev	-49638.73752
PM7_Dipole_Debye	9.29504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.067
PM7_LUMO_Energy_ev	-3.315
PM7_COSMO_Area_square_ang	412.66
PM7_COSMO_Volue_cubic_ang	498.65
PM7_Electron_Affinity_ev	3.315
PM7_Ionization_Energy_ev	11.067
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-7.191
PM7_Electronigativity_ev	7.191
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	6.6705986842105265
OPENEYE_Name	methyl (1~{S},4~{a}~{S},5~{a}~{S},6~{R},9~{R},10~{a}~{S})-5',6'-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	c1c2c(cc(c1OC)OC)NC(=O)C23CC[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)Nc1c2cc(OC)c(c1)OC)C
InChI	1/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/p+1/fC23H29N2O6/h24-25H/q+1
InChI_3D	1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/p+1/t12-,13-,14-,20-,23+/m0/s1
AuxInfo	1/1/N:20,21,22,23,11,13,12,1,2,14,7,18,15,16,8,3,4,5,6,17,10,9,19,24,25,27,26,29,30,31,28/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;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:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;.0354,-3.0852,0;.1399,-2.0907,0;-1.5827,2.0685,0;1.0534,-1.6839,0;-2.4563,1.2818,0;-.5646,-.5084,0;-2.9563,.4158,0;-2.3917,-1.3218,0;-.6691,-1.5029,0;-1.5827,-1.9096,0;-1.3736,.0794,0;-1.6872,-2.9042,0;-1.4781,1.0739,0;-2.1256,-3.8029,0;2.875,-1.5155,0;3,1.732,0;1.7579,-3.2662,0;-.6691,2.4752,0;-2.2872,-.3273,0;-2.4487,2.5685,0;1.158,-.6894,0;-.8782,-3.4919,0;1.875,-1.5155,0;2.5,.866,0;1.8625,-2.2717,0;-.25,-.433,0;1.25,2.1651,0;.4399,-3.3791,0;-2.9131,1.4852,0;-2.3018,1.7574,0;-.3454,-.059,0;-.084,-.6462,0;-3.2909,.0443,0;-3.3608,.7097,0;-2.6109,-1.7712,0;-2.8723,-1.184,0;-.7214,-2.0002,0;-1.5304,-1.4124,0;-1.8066,.3294,0;-2.1678,-2.7663,0;-1.6762,-4.0221,0;-2.575,-3.5838,0;-2.3448,-4.2523,0;2.875,-1.0155,0;2.875,-2.0155,0;3.375,-1.5155,0;2.567,1.982,0;3.433,1.482,0;3.25,2.1651,0;2.2552,-3.3185,0;1.2607,-3.214,0;1.7057,-3.7635,0;-.5652,2.9643,0;-2.7627,-.4818,0;
Duplicates	ChEBI3384_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3384_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3384_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3384_p7.sdf