CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6383_p0_t1 (2787)

Formula C₃₉H₅₁N₅O₇

MW 701.86

InChIKey IWRWBJCFYYRVQN-KDCIKGIXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 102

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 104

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.5

logP 1.7804

PSA 175.77

MR 199.977

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.69308

PM7_Total_Energy_ev -8461.89336

PM7_Electronic_Energy_ev -106983.6148

PM7_Dipole_Debye 13.8684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.259

PM7_LUMO_Energy_ev -5.72

PM7_COSMO_Area_square_ang 627.21

PM7_COSMO_Volue_cubic_ang 913.1

PM7_Electron_Affinity_ev 5.72

PM7_Ionization_Energy_ev 13.259

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -9.4895

PM7_Electronigativity_ev 9.4895

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 11.944635926515453

OPENEYE_Name [(1~{R},2~{S})-2-hydroxy-1-[(~{Z})-[1-[[(1~{R},2~{S})-1-[(~{E})-2-(4-hydroxyphenyl)ethylidenecarbamoyl]-2-[(2~{S})-3-methyl-2-(methylammonio)butanoyl]oxy-2-phenyl-ethyl]carbamoyl]-2-methyl-propylidene]carbamoyl]-2-phenyl-ethyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(C(C(=O)N=CCc2ccc(cc2)O)NC(=O)C(=NC(=O)C(C(c3ccccc3)O)[NH+](C)C)C(C)C)OC(=O)C(C(C)C)[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)O[C@H]([C@H](C(=O)/N=C/Cc1ccc(cc1)O)NC(=O)/C(=NC(=O)[C@@H]([C@H](c1ccccc1)O)[NH+](C)C)/C(C)C)c1ccccc1)C(C)C

InChI 1/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-21,23-25,31-35,40,45-46H,22H2,1-7H3,(H,43,48)/p+2/fC39H51N5O7/h40,43-44H/q+2

InChI_3D 1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-21,23-25,31-35,40,45-46H,22H2,1-7H3,(H,43,48)/p+2/b41-23+,42-30-/t31-,32+,33+,34-,35-/m0/s1

AuxInfo 1/1/N:25,26,27,28,29,30,31,2,1,5,6,3,4,9,10,7,8,11,12,13,14,32,19,35,39,15,17,16,18,20,38,36,37,34,33,22,21,23,24,43,40,41,42,44,49,50,46,45,47,48,51/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s20;;;;;;;;;;;s15s19;s16;s17;s20s25s26;s22s33;s23s34;s24;s27s28s38;w19s22;w20s23;s21s36;s29s38;s30s31s37;d21;d22;d23;d24;s18;s34;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s42;s43;s43;s44;s49;s50;/rC:;-.5929,11.9835,0;-.8675,.4975,0;.8675,.4975,0;-1.5929,11.9864,0;-.0904,11.1189,0;-.8675,1.5027,0;.8675,1.5027,0;-2.0955,11.1159,0;-.593,10.2484,0;-4.5,1.4152,0;-2.9975,.5477,0;-5.0026,.5447,0;-3.5001,-.3228,0;-3.5,1.4123,0;0,2.0104,0;-1.5981,10.2424,0;-4.5052,-.3287,0;-2.5,3.1444,0;-.866,6.5104,0;-.866,5.5104,0;-1,4.0104,0;-1.7321,8.0104,0;1.5,3.8764,0;-.5,7.8764,0;.866,7.5104,0;3.5,2.8764,0;2.5,1.8764,0;2.5,5.8764,0;-3.9641,8.1444,0;-3.5981,6.7783,0;-3,2.2783,0;0,3.0104,0;-2.0981,9.3764,0;0,7.0104,0;0,4.0104,0;-2.5981,8.5104,0;2.5,3.8764,0;2.5,2.8764,0;-1.5,3.1444,0;-1.7321,7.0104,0;0,5.0104,0;2.5,4.8764,0;-3.0981,7.6444,0;-1.7321,5.0104,0;-1.5,4.8764,0;-.866,8.5104,0;1,4.7425,0;-5.0052,-1.1948,0;-2.9641,9.8764,0;1,3.0104,0;0,-.5,0;-.3429,12.4165,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8423,12.4198,0;.4096,11.1196,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5955,11.1174,0;-.3417,9.8161,0;-4.7494,1.8486,0;-2.4975,.5485,0;-5.5026,.5462,0;-3.2488,-.7551,0;-2.75,3.5774,0;-.933,7.6264,0;-.067,8.1264,0;-.75,8.3094,0;.616,7.9434,0;1.116,7.0774,0;1.299,7.7604,0;3.5,3.3764,0;3.5,2.3764,0;4,2.8764,0;3,1.8764,0;2,1.8764,0;2.5,1.3764,0;3,5.8764,0;2,5.8764,0;2.5,6.3764,0;-3.7141,8.5774,0;-4.2141,7.7114,0;-4.3971,8.3944,0;-4.0311,7.0283,0;-3.8481,6.3453,0;-3.1651,6.5283,0;-2.567,2.0283,0;-3.433,2.5283,0;-.5,3.0104,0;-1.6651,9.1264,0;.25,6.5774,0;.5,4.0104,0;-3.0311,8.7604,0;3,3.8764,0;2,2.8764,0;.433,5.2604,0;2,4.8764,0;3,4.8764,0;-2.6651,7.3944,0;-5.5052,-1.1948,0;-3.3971,9.6264,0;

Duplicates ChEBI6383_p0_t1;ChEBI6383_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t1.sdf

Formula	C₃₉H₅₁N₅O₇
MW	701.86
InChIKey	IWRWBJCFYYRVQN-KDCIKGIXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	102
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	104
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.5
logP	1.7804
PSA	175.77
MR	199.977
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.69308
PM7_Total_Energy_ev	-8461.89336
PM7_Electronic_Energy_ev	-106983.6148
PM7_Dipole_Debye	13.8684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.259
PM7_LUMO_Energy_ev	-5.72
PM7_COSMO_Area_square_ang	627.21
PM7_COSMO_Volue_cubic_ang	913.1
PM7_Electron_Affinity_ev	5.72
PM7_Ionization_Energy_ev	13.259
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-9.4895
PM7_Electronigativity_ev	9.4895
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	11.944635926515453
OPENEYE_Name	[(1~{R},2~{S})-2-hydroxy-1-[(~{Z})-[1-[[(1~{R},2~{S})-1-[(~{E})-2-(4-hydroxyphenyl)ethylidenecarbamoyl]-2-[(2~{S})-3-methyl-2-(methylammonio)butanoyl]oxy-2-phenyl-ethyl]carbamoyl]-2-methyl-propylidene]carbamoyl]-2-phenyl-ethyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(C(C(=O)N=CCc2ccc(cc2)O)NC(=O)C(=NC(=O)C(C(c3ccccc3)O)[NH+](C)C)C(C)C)OC(=O)C(C(C)C)[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)O[C@H]([C@H](C(=O)/N=C/Cc1ccc(cc1)O)NC(=O)/C(=NC(=O)[C@@H]([C@H](c1ccccc1)O)[NH+](C)C)/C(C)C)c1ccccc1)C(C)C
InChI	1/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-21,23-25,31-35,40,45-46H,22H2,1-7H3,(H,43,48)/p+2/fC39H51N5O7/h40,43-44H/q+2
InChI_3D	1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-21,23-25,31-35,40,45-46H,22H2,1-7H3,(H,43,48)/p+2/b41-23+,42-30-/t31-,32+,33+,34-,35-/m0/s1
AuxInfo	1/1/N:25,26,27,28,29,30,31,2,1,5,6,3,4,9,10,7,8,11,12,13,14,32,19,35,39,15,17,16,18,20,38,36,37,34,33,22,21,23,24,43,40,41,42,44,49,50,46,45,47,48,51/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s20;;;;;;;;;;;s15s19;s16;s17;s20s25s26;s22s33;s23s34;s24;s27s28s38;w19s22;w20s23;s21s36;s29s38;s30s31s37;d21;d22;d23;d24;s18;s34;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s42;s43;s43;s44;s49;s50;/rC:;-.5929,11.9835,0;-.8675,.4975,0;.8675,.4975,0;-1.5929,11.9864,0;-.0904,11.1189,0;-.8675,1.5027,0;.8675,1.5027,0;-2.0955,11.1159,0;-.593,10.2484,0;-4.5,1.4152,0;-2.9975,.5477,0;-5.0026,.5447,0;-3.5001,-.3228,0;-3.5,1.4123,0;0,2.0104,0;-1.5981,10.2424,0;-4.5052,-.3287,0;-2.5,3.1444,0;-.866,6.5104,0;-.866,5.5104,0;-1,4.0104,0;-1.7321,8.0104,0;1.5,3.8764,0;-.5,7.8764,0;.866,7.5104,0;3.5,2.8764,0;2.5,1.8764,0;2.5,5.8764,0;-3.9641,8.1444,0;-3.5981,6.7783,0;-3,2.2783,0;0,3.0104,0;-2.0981,9.3764,0;0,7.0104,0;0,4.0104,0;-2.5981,8.5104,0;2.5,3.8764,0;2.5,2.8764,0;-1.5,3.1444,0;-1.7321,7.0104,0;0,5.0104,0;2.5,4.8764,0;-3.0981,7.6444,0;-1.7321,5.0104,0;-1.5,4.8764,0;-.866,8.5104,0;1,4.7425,0;-5.0052,-1.1948,0;-2.9641,9.8764,0;1,3.0104,0;0,-.5,0;-.3429,12.4165,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8423,12.4198,0;.4096,11.1196,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5955,11.1174,0;-.3417,9.8161,0;-4.7494,1.8486,0;-2.4975,.5485,0;-5.5026,.5462,0;-3.2488,-.7551,0;-2.75,3.5774,0;-.933,7.6264,0;-.067,8.1264,0;-.75,8.3094,0;.616,7.9434,0;1.116,7.0774,0;1.299,7.7604,0;3.5,3.3764,0;3.5,2.3764,0;4,2.8764,0;3,1.8764,0;2,1.8764,0;2.5,1.3764,0;3,5.8764,0;2,5.8764,0;2.5,6.3764,0;-3.7141,8.5774,0;-4.2141,7.7114,0;-4.3971,8.3944,0;-4.0311,7.0283,0;-3.8481,6.3453,0;-3.1651,6.5283,0;-2.567,2.0283,0;-3.433,2.5283,0;-.5,3.0104,0;-1.6651,9.1264,0;.25,6.5774,0;.5,4.0104,0;-3.0311,8.7604,0;3,3.8764,0;2,2.8764,0;.433,5.2604,0;2,4.8764,0;3,4.8764,0;-2.6651,7.3944,0;-5.5052,-1.1948,0;-3.3971,9.6264,0;
Duplicates	ChEBI6383_p0_t1;ChEBI6383_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t1.sdf