CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32645_s0_p0 (10367)

Formula C₂₃H₃₁NO₇

MW 433.5

InChIKey YQAUTKINOXBFCA-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 0.5837

PSA 119.69

MR 114.744

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.99811

PM7_Total_Energy_ev -5496.97654

PM7_Electronic_Energy_ev -50769.82792

PM7_Dipole_Debye 1.66729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 399.83

PM7_COSMO_Volue_cubic_ang 504.24

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.2485

PM7_Electronigativity_ev 4.2485

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.2003842801414115

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(1~{R},9~{R},10~{S},17~{R})-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]oxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc2c1CC3C4C2(CCCC4)CCN3C)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)[C@]24CCCC[C@@H]4[C@@H](C3)N(CC2)C)O[C@@H]([C@H]1O)C(=O)O

InChI 1/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16-,17+,18+,19-,20+,22-,23-/m1/s1

AuxInfo 1/1/N:23,9,10,11,1,2,12,13,14,8,3,4,6,16,5,17,19,18,20,15,7,21,22,24,29,28,30,25,27,31,26/E:(28,29)/F:23,9,10,11,1,2,12,13,14,8,3,4,6,16,5,17,19,18,20,15,7,21,22,24,29,28,30,27,25,31,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;;s9;s9;s10;;s13;s7;s11;s8s16;s15;s18;s19;s20;s5s12s13s16;;s14s17s23;d7;s15s21;s7;s18;s19;s20;s6s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s27;s28;s29;s30;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;-1.5245,-3.6334,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;-.5815,-3.9661,0;3.4878,1.4053,0;2.9436,2.2895,0;.1924,-4.6076,0;1.1291,-4.2572,0;1.2997,-3.2718,0;.5258,-2.6303,0;2.9694,.5112,0;1.8315,3.794,0;2.0743,2.8239,0;-1.7079,-2.6504,0;-.4187,-2.9742,0;-2.2841,-4.2838,0;1.0794,-6.1162,0;2.879,-4.2484,0;1.7953,-2.4033,0;.024,-1.7654,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;-.828,-4.4011,0;3.7381,.9724,0;3.2971,2.6431,0;-.1884,-4.9317,0;1.2193,-4.749,0;1.7702,-3.4409,0;.9075,-2.3074,0;2.3166,3.9154,0;1.3465,3.6726,0;1.7102,4.279,0;-2.7557,-4.1175,0;.8328,-6.5511,0;3.1312,-4.6802,0;2.2953,-2.4008,0;

Duplicates ChEBI32645_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32645_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32645_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32645_s0_p0.sdf

Formula	C₂₃H₃₁NO₇
MW	433.5
InChIKey	YQAUTKINOXBFCA-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	0.5837
PSA	119.69
MR	114.744
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.99811
PM7_Total_Energy_ev	-5496.97654
PM7_Electronic_Energy_ev	-50769.82792
PM7_Dipole_Debye	1.66729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	399.83
PM7_COSMO_Volue_cubic_ang	504.24
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.2485
PM7_Electronigativity_ev	4.2485
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.2003842801414115
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(1~{R},9~{R},10~{S},17~{R})-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1CC3C4C2(CCCC4)CCN3C)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)[C@]24CCCC[C@@H]4[C@@H](C3)N(CC2)C)O[C@@H]([C@H]1O)C(=O)O
InChI	1/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16-,17+,18+,19-,20+,22-,23-/m1/s1
AuxInfo	1/1/N:23,9,10,11,1,2,12,13,14,8,3,4,6,16,5,17,19,18,20,15,7,21,22,24,29,28,30,25,27,31,26/E:(28,29)/F:23,9,10,11,1,2,12,13,14,8,3,4,6,16,5,17,19,18,20,15,7,21,22,24,29,28,30,27,25,31,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;;s9;s9;s10;;s13;s7;s11;s8s16;s15;s18;s19;s20;s5s12s13s16;;s14s17s23;d7;s15s21;s7;s18;s19;s20;s6s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s27;s28;s29;s30;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;-1.5245,-3.6334,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;-.5815,-3.9661,0;3.4878,1.4053,0;2.9436,2.2895,0;.1924,-4.6076,0;1.1291,-4.2572,0;1.2997,-3.2718,0;.5258,-2.6303,0;2.9694,.5112,0;1.8315,3.794,0;2.0743,2.8239,0;-1.7079,-2.6504,0;-.4187,-2.9742,0;-2.2841,-4.2838,0;1.0794,-6.1162,0;2.879,-4.2484,0;1.7953,-2.4033,0;.024,-1.7654,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;-.828,-4.4011,0;3.7381,.9724,0;3.2971,2.6431,0;-.1884,-4.9317,0;1.2193,-4.749,0;1.7702,-3.4409,0;.9075,-2.3074,0;2.3166,3.9154,0;1.3465,3.6726,0;1.7102,4.279,0;-2.7557,-4.1175,0;.8328,-6.5511,0;3.1312,-4.6802,0;2.2953,-2.4008,0;
Duplicates	ChEBI32645_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32645_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32645_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32645_s0_p0.sdf