CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6383_p7_t0 (2788)

Formula C₃₉H₅₁N₅O₇

MW 701.86

InChIKey HXLYZPGZSZWTSW-WNFWKGDDNA-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 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.09

logP 2.2957

PSA 175.11

MR 198.054

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.71756

PM7_Total_Energy_ev -8462.7647

PM7_Electronic_Energy_ev -104258.6004

PM7_Dipole_Debye 12.08574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.216

PM7_LUMO_Energy_ev -5.297

PM7_COSMO_Area_square_ang 682.87

PM7_COSMO_Volue_cubic_ang 891.89

PM7_Electron_Affinity_ev 5.297

PM7_Ionization_Energy_ev 12.216

PM7_Energy_Gap_ev 6.919

PM7_Global_Hardness_ev 3.4595

PM7_Global_Softness_ev 0.28905911258852435

PM7_Chemical_Potential_ev -8.7565

PM7_Electronigativity_ev 8.7565

PM7_Back_Donation_Energy_ev -0.864875

PM7_Electrophilicity_ev 11.081990497181673

OPENEYE_Name [(1~{R})-1-[(~{S})-hydroxy(phenyl)methyl]-2-[[1-[[(1~{R},2~{S})-1-[[(~{Z})-2-(4-hydroxyphenyl)vinyl]carbamoyl]-2-[(2~{S})-3-methyl-2-(methylammonio)butanoyl]oxy-2-phenyl-ethyl]carbamoyl]-2-methyl-prop-1-enyl]amino]-2-oxo-ethyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(C(C(=O)NC(=C(C)C)C(=O)NC(C(=O)NC=Cc2ccc(cc2)O)C(c3ccccc3)OC(=O)C(C(C)C)[NH2+]C)[NH+](C)C)O

Canonical_SMILES C[NH2+][C@H](C(=O)O[C@H]([C@H](C(=O)N/C=C/c1ccc(cc1)O)NC(=O)C(=C(C)C)NC(=O)[C@@H]([C@H](c1ccccc1)O)[NH+](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/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/p+2/fC39H51N5O7/h40-44H/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/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/p+2/b23-22-/t31-,32+,33+,34-,35-/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,32,33,1,2,3,4,5,6,9,10,11,12,7,8,13,14,19,20,22,39,15,16,17,18,21,38,36,37,34,35,24,23,25,26,43,40,41,42,44,49,50,46,45,47,48,51/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;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;w19;;d21;s21;;;;s22;s22;;;;;;s16;s17;s24s35;s25s34;s26;s29s30s38;s20s24;s21s25;s23s36;s31s38;s32s33s37;d23;d24;d25;d26;s18;s34;s26s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s49;s50;s43;s44;/rC:;.5142,12.383,0;-.8675,.4975,0;.8675,.4975,0;-.4859,12.3859,0;1.0167,11.5184,0;-6.3661,5.6652,0;-4.8635,4.7977,0;-.8675,1.5027,0;.8675,1.5027,0;-.9885,11.5154,0;.5141,10.6479,0;-6.8687,4.7947,0;-5.3661,3.9272,0;-5.366,5.6623,0;0,2.0104,0;-.491,10.642,0;-6.3712,3.9213,0;-4.866,6.5283,0;-3.866,6.5283,0;-.134,6.2604,0;.7321,6.7604,0;-1,6.7604,0;-2.366,7.3944,0;-1,4.7604,0;-3.0981,9.1264,0;1.5981,6.2604,0;.732,7.7604,0;-5.3301,9.2604,0;-5.6962,10.6264,0;-2.9641,11.3585,0;-2,2.7604,0;-3,3.7604,0;0,3.7604,0;-1.366,9.1264,0;-1.866,8.2604,0;-1,3.7604,0;-3.9641,9.6264,0;-4.8301,10.1264,0;-3.366,7.3944,0;-.134,5.2604,0;-1,7.7604,0;-3.4641,10.4925,0;-2,3.7604,0;-1.866,6.2604,0;-1.866,6.5283,0;-1.866,5.2604,0;-3.0981,8.1264,0;-6.8712,3.0552,0;1,3.7604,0;-2.2321,9.6264,0;0,-.5,0;.7642,12.816,0;-1.3001,.2469,0;1.3001,.2469,0;-.7352,12.8193,0;1.5167,11.5192,0;-6.6154,6.0986,0;-4.3635,4.7985,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4885,11.5169,0;.7654,10.2156,0;-7.3687,4.7962,0;-5.1148,3.4949,0;-5.116,6.9614,0;-3.616,6.0953,0;1.3481,5.8274,0;1.8481,6.6934,0;2.0311,6.0104,0;.232,7.7604,0;1.232,7.7604,0;.732,8.2604,0;-4.8971,9.0104,0;-5.7631,9.5104,0;-5.5801,8.8274,0;-5.9462,10.1934,0;-5.4462,11.0594,0;-6.1292,10.8764,0;-3.3971,11.6085,0;-2.5311,11.1085,0;-2.7141,11.7915,0;-1.5,2.7604,0;-2.5,2.7604,0;-2,2.2604,0;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;0,4.2604,0;-.933,8.8764,0;-2.299,8.5104,0;-1,3.2604,0;-4.2141,9.1934,0;-4.5801,10.5594,0;-3.616,7.8274,0;.299,5.0104,0;-.567,8.0104,0;-3.8971,10.7425,0;-7.3712,3.0552,0;1.25,4.1934,0;-3.0311,10.2425,0;-2,4.2604,0;

Duplicates ChEBI6383_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p7_t0.sdf

Formula	C₃₉H₅₁N₅O₇
MW	701.86
InChIKey	HXLYZPGZSZWTSW-WNFWKGDDNA-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	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.09
logP	2.2957
PSA	175.11
MR	198.054
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.71756
PM7_Total_Energy_ev	-8462.7647
PM7_Electronic_Energy_ev	-104258.6004
PM7_Dipole_Debye	12.08574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.216
PM7_LUMO_Energy_ev	-5.297
PM7_COSMO_Area_square_ang	682.87
PM7_COSMO_Volue_cubic_ang	891.89
PM7_Electron_Affinity_ev	5.297
PM7_Ionization_Energy_ev	12.216
PM7_Energy_Gap_ev	6.919
PM7_Global_Hardness_ev	3.4595
PM7_Global_Softness_ev	0.28905911258852435
PM7_Chemical_Potential_ev	-8.7565
PM7_Electronigativity_ev	8.7565
PM7_Back_Donation_Energy_ev	-0.864875
PM7_Electrophilicity_ev	11.081990497181673
OPENEYE_Name	[(1~{R})-1-[(~{S})-hydroxy(phenyl)methyl]-2-[[1-[[(1~{R},2~{S})-1-[[(~{Z})-2-(4-hydroxyphenyl)vinyl]carbamoyl]-2-[(2~{S})-3-methyl-2-(methylammonio)butanoyl]oxy-2-phenyl-ethyl]carbamoyl]-2-methyl-prop-1-enyl]amino]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(C(C(=O)NC(=C(C)C)C(=O)NC(C(=O)NC=Cc2ccc(cc2)O)C(c3ccccc3)OC(=O)C(C(C)C)[NH2+]C)[NH+](C)C)O
Canonical_SMILES	C[NH2+][C@H](C(=O)O[C@H]([C@H](C(=O)N/C=C/c1ccc(cc1)O)NC(=O)C(=C(C)C)NC(=O)[C@@H]([C@H](c1ccccc1)O)[NH+](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/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/p+2/fC39H51N5O7/h40-44H/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/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/p+2/b23-22-/t31-,32+,33+,34-,35-/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,32,33,1,2,3,4,5,6,9,10,11,12,7,8,13,14,19,20,22,39,15,16,17,18,21,38,36,37,34,35,24,23,25,26,43,40,41,42,44,49,50,46,45,47,48,51/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;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;w19;;d21;s21;;;;s22;s22;;;;;;s16;s17;s24s35;s25s34;s26;s29s30s38;s20s24;s21s25;s23s36;s31s38;s32s33s37;d23;d24;d25;d26;s18;s34;s26s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s49;s50;s43;s44;/rC:;.5142,12.383,0;-.8675,.4975,0;.8675,.4975,0;-.4859,12.3859,0;1.0167,11.5184,0;-6.3661,5.6652,0;-4.8635,4.7977,0;-.8675,1.5027,0;.8675,1.5027,0;-.9885,11.5154,0;.5141,10.6479,0;-6.8687,4.7947,0;-5.3661,3.9272,0;-5.366,5.6623,0;0,2.0104,0;-.491,10.642,0;-6.3712,3.9213,0;-4.866,6.5283,0;-3.866,6.5283,0;-.134,6.2604,0;.7321,6.7604,0;-1,6.7604,0;-2.366,7.3944,0;-1,4.7604,0;-3.0981,9.1264,0;1.5981,6.2604,0;.732,7.7604,0;-5.3301,9.2604,0;-5.6962,10.6264,0;-2.9641,11.3585,0;-2,2.7604,0;-3,3.7604,0;0,3.7604,0;-1.366,9.1264,0;-1.866,8.2604,0;-1,3.7604,0;-3.9641,9.6264,0;-4.8301,10.1264,0;-3.366,7.3944,0;-.134,5.2604,0;-1,7.7604,0;-3.4641,10.4925,0;-2,3.7604,0;-1.866,6.2604,0;-1.866,6.5283,0;-1.866,5.2604,0;-3.0981,8.1264,0;-6.8712,3.0552,0;1,3.7604,0;-2.2321,9.6264,0;0,-.5,0;.7642,12.816,0;-1.3001,.2469,0;1.3001,.2469,0;-.7352,12.8193,0;1.5167,11.5192,0;-6.6154,6.0986,0;-4.3635,4.7985,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4885,11.5169,0;.7654,10.2156,0;-7.3687,4.7962,0;-5.1148,3.4949,0;-5.116,6.9614,0;-3.616,6.0953,0;1.3481,5.8274,0;1.8481,6.6934,0;2.0311,6.0104,0;.232,7.7604,0;1.232,7.7604,0;.732,8.2604,0;-4.8971,9.0104,0;-5.7631,9.5104,0;-5.5801,8.8274,0;-5.9462,10.1934,0;-5.4462,11.0594,0;-6.1292,10.8764,0;-3.3971,11.6085,0;-2.5311,11.1085,0;-2.7141,11.7915,0;-1.5,2.7604,0;-2.5,2.7604,0;-2,2.2604,0;-3,3.2604,0;-3,4.2604,0;-3.5,3.7604,0;0,4.2604,0;-.933,8.8764,0;-2.299,8.5104,0;-1,3.2604,0;-4.2141,9.1934,0;-4.5801,10.5594,0;-3.616,7.8274,0;.299,5.0104,0;-.567,8.0104,0;-3.8971,10.7425,0;-7.3712,3.0552,0;1.25,4.1934,0;-3.0311,10.2425,0;-2,4.2604,0;
Duplicates	ChEBI6383_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p7_t0.sdf