CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50862_p0_t0 (14561)

Formula C₃₁H₃₃N₃O₁₁

MW 623.62

InChIKey QIKVYJOCQXXRSJ-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.03

logP 1.6136

PSA 193.1

MR 159.271

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.9546

PM7_Total_Energy_ev -8056.41822

PM7_Electronic_Energy_ev -87095.54717

PM7_Dipole_Debye 8.72857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.401

PM7_COSMO_Area_square_ang 544.45

PM7_COSMO_Volue_cubic_ang 729.56

PM7_Electron_Affinity_ev 1.401

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 3.489550824742268

OPENEYE_Name [(1~{R})-2-[[(1~{E})-1-[(1~{R},3~{R},4~{R},5~{R})-3-acetoxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(1~{Z})-1-(hydroxymethylene)-2-oxo-propyl]amino]-2-oxo-ethyl]amino]-1-[(2~{S})-2-methyloxiran-2-yl]-2-oxo-ethyl] 3-methoxy-5-methyl-naphthalene-1-carboxylate

SMILES c1cc2c(cc(cc2C(=O)OC(C(=O)NC(=C3C(C(C4N3C4)O)OC(=O)C)C(=O)NC(=CO)C(=O)C)C5(CO5)C)OC)c(c1)C

Canonical_SMILES COc1cc(C(=O)O[C@H]([C@@]2(C)OC2)C(=O)N/C(=C2/N3C[C@@H]3[C@H]([C@@H]2OC(=O)C)O)/C(=O)N/C(=CO)/C(=O)C)c2c(c1)c(C)ccc2

InChI 1/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/f/h32-33H

InChI_3D 1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25-,26-,27+,31+,34-/m1/s1

AuxInfo 1/1/N:26,27,28,29,30,1,3,2,4,5,20,12,21,9,16,19,10,6,7,8,15,23,14,11,24,22,31,17,18,13,25,34,33,32,41,36,39,42,37,38,35,43,40,45,44/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;s5d6;d3s7;s4d5;;;s8;w11;w12;s15;s14;;;;;s11;s20;s22s23;s21;s9;s16;s19;s25;;s18s25;s11s20s23;s14s18;s15s17;d13;d16;d17;d18;d19;s21s25;s12;s24;s10s30;s13s31;s19s22;s1;s2;s3;s4;s5;s12;s20;s20;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s33;s34;s41;s42;/rC:6.3122,-2.5346,0;5.3615,-2.2226,0;7.0596,-1.8617,0;5.6958,.4105,0;3.9889,.0493,0;5.1499,-1.2436,0;5.8982,-.5717,0;4.1993,-.9333,0;6.8563,-.8769,0;4.7372,.7212,0;.5879,-.809,0;-2.527,-4.7914,0;2.8988,-2.1043,0;.0472,-2.4734,0;-2.218,-3.8404,0;-2.8872,-3.0973,0;-.9309,-2.6813,0;1.6945,-3.0085,0;-1.6942,-.3602,0;2.405,-.0001,0;4.3826,-4.5218,0;;1.5389,.5,0;.5879,.809,0;3.5347,-5.0521,0;8.1569,.294,0;-3.8653,-3.3052,0;-1.9021,.618,0;2.9188,-5.8399,0;5.273,2.3683,0;2.3637,-3.7516,0;1.5389,-.5,0;.7164,-3.2165,0;-1.2399,-3.6324,0;1.9478,-1.7954,0;-2.5782,-2.1462,0;-1.6001,-1.9382,0;2.0035,-2.0575,0;-2.4373,-1.0293,0;4.419,-5.523,0;-1.8578,-5.5346,0;-.9276,1.6841,0;4.5296,1.6995,0;3.1068,-3.0825,0;-.7431,-.6692,0;6.4154,-3.0238,0;4.9901,-2.5573,0;7.5347,-2.0176,0;6.0683,.7441,0;3.5134,.2038,0;-3.0161,-4.8954,0;2.7264,.3829,0;2.7264,-.3832,0;4.1949,-4.0584,0;4.8715,-4.4173,0;-.3716,.3346,0;1.7423,.9568,0;.7913,1.2658,0;8.4914,-.0776,0;7.8224,.6656,0;8.5285,.6285,0;-3.7614,-3.7943,0;-3.9693,-2.8162,0;-4.3544,-3.4092,0;-2.3912,.514,0;-1.4131,.7219,0;-2.0061,1.107,0;3.3127,-6.1478,0;2.5249,-5.5319,0;2.6109,-6.2338,0;5.6074,1.9967,0;4.9386,2.74,0;5.6447,2.7028,0;1.9921,-4.0862,0;.5619,-3.692,0;-.9053,-4.004,0;-2.0123,-6.0101,0;-.9276,2.1841,0;

Duplicates ChEBI50862_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50862_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50862_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50862_p0_t0.sdf

Formula	C₃₁H₃₃N₃O₁₁
MW	623.62
InChIKey	QIKVYJOCQXXRSJ-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.03
logP	1.6136
PSA	193.1
MR	159.271
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.9546
PM7_Total_Energy_ev	-8056.41822
PM7_Electronic_Energy_ev	-87095.54717
PM7_Dipole_Debye	8.72857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.401
PM7_COSMO_Area_square_ang	544.45
PM7_COSMO_Volue_cubic_ang	729.56
PM7_Electron_Affinity_ev	1.401
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	3.489550824742268
OPENEYE_Name	[(1~{R})-2-[[(1~{E})-1-[(1~{R},3~{R},4~{R},5~{R})-3-acetoxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(1~{Z})-1-(hydroxymethylene)-2-oxo-propyl]amino]-2-oxo-ethyl]amino]-1-[(2~{S})-2-methyloxiran-2-yl]-2-oxo-ethyl] 3-methoxy-5-methyl-naphthalene-1-carboxylate
SMILES	c1cc2c(cc(cc2C(=O)OC(C(=O)NC(=C3C(C(C4N3C4)O)OC(=O)C)C(=O)NC(=CO)C(=O)C)C5(CO5)C)OC)c(c1)C
Canonical_SMILES	COc1cc(C(=O)O[C@H]([C@@]2(C)OC2)C(=O)N/C(=C2/N3C[C@@H]3[C@H]([C@@H]2OC(=O)C)O)/C(=O)N/C(=CO)/C(=O)C)c2c(c1)c(C)ccc2
InChI	1/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/f/h32-33H
InChI_3D	1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25-,26-,27+,31+,34-/m1/s1
AuxInfo	1/1/N:26,27,28,29,30,1,3,2,4,5,20,12,21,9,16,19,10,6,7,8,15,23,14,11,24,22,31,17,18,13,25,34,33,32,41,36,39,42,37,38,35,43,40,45,44/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;s5d6;d3s7;s4d5;;;s8;w11;w12;s15;s14;;;;;s11;s20;s22s23;s21;s9;s16;s19;s25;;s18s25;s11s20s23;s14s18;s15s17;d13;d16;d17;d18;d19;s21s25;s12;s24;s10s30;s13s31;s19s22;s1;s2;s3;s4;s5;s12;s20;s20;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s33;s34;s41;s42;/rC:6.3122,-2.5346,0;5.3615,-2.2226,0;7.0596,-1.8617,0;5.6958,.4105,0;3.9889,.0493,0;5.1499,-1.2436,0;5.8982,-.5717,0;4.1993,-.9333,0;6.8563,-.8769,0;4.7372,.7212,0;.5879,-.809,0;-2.527,-4.7914,0;2.8988,-2.1043,0;.0472,-2.4734,0;-2.218,-3.8404,0;-2.8872,-3.0973,0;-.9309,-2.6813,0;1.6945,-3.0085,0;-1.6942,-.3602,0;2.405,-.0001,0;4.3826,-4.5218,0;;1.5389,.5,0;.5879,.809,0;3.5347,-5.0521,0;8.1569,.294,0;-3.8653,-3.3052,0;-1.9021,.618,0;2.9188,-5.8399,0;5.273,2.3683,0;2.3637,-3.7516,0;1.5389,-.5,0;.7164,-3.2165,0;-1.2399,-3.6324,0;1.9478,-1.7954,0;-2.5782,-2.1462,0;-1.6001,-1.9382,0;2.0035,-2.0575,0;-2.4373,-1.0293,0;4.419,-5.523,0;-1.8578,-5.5346,0;-.9276,1.6841,0;4.5296,1.6995,0;3.1068,-3.0825,0;-.7431,-.6692,0;6.4154,-3.0238,0;4.9901,-2.5573,0;7.5347,-2.0176,0;6.0683,.7441,0;3.5134,.2038,0;-3.0161,-4.8954,0;2.7264,.3829,0;2.7264,-.3832,0;4.1949,-4.0584,0;4.8715,-4.4173,0;-.3716,.3346,0;1.7423,.9568,0;.7913,1.2658,0;8.4914,-.0776,0;7.8224,.6656,0;8.5285,.6285,0;-3.7614,-3.7943,0;-3.9693,-2.8162,0;-4.3544,-3.4092,0;-2.3912,.514,0;-1.4131,.7219,0;-2.0061,1.107,0;3.3127,-6.1478,0;2.5249,-5.5319,0;2.6109,-6.2338,0;5.6074,1.9967,0;4.9386,2.74,0;5.6447,2.7028,0;1.9921,-4.0862,0;.5619,-3.692,0;-.9053,-4.004,0;-2.0123,-6.0101,0;-.9276,2.1841,0;
Duplicates	ChEBI50862_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50862_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50862_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50862_p0_t0.sdf