CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6383_p0_t0 (2786)

Formula C₃₉H₄₉N₅O₇

MW 699.85

InChIKey HXLYZPGZSZWTSW-MIGJMIKJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 102

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.09

logP 5.1299

PSA 169.33

MR 195.539

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.07847

PM7_Total_Energy_ev -8449.29679

PM7_Electronic_Energy_ev -107173.40315

PM7_Dipole_Debye 10.52903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 617.78

PM7_COSMO_Volue_cubic_ang 901

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.268902789699571

OPENEYE_Name [(1~{S},2~{R})-2-[[2-[[(2~{R},3~{S})-2-(dimethylamino)-3-hydroxy-3-phenyl-propanoyl]amino]-3-methyl-but-2-enoyl]amino]-3-[[(~{Z})-2-(4-hydroxyphenyl)vinyl]amino]-3-oxo-1-phenyl-propyl] (2~{S})-3-methyl-2-(methylamino)butanoate

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)NC)N(C)C)O

Canonical_SMILES CN[C@H](C(=O)O[C@H]([C@H](C(=O)N/C=Cc1ccc(cc1)O)NC(=O)C(=C(C)C)NC(=O)[C@@H]([C@H](c1ccccc1)O)N(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)/f/h41-43H

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)/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-6.7207,10.8906,0;-.8675,.4975,0;.8675,.4975,0;-5.8561,11.3931,0;-6.7236,9.8906,0;-7.0981,5.9152,0;-5.5955,5.0477,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9856,10.8905,0;-5.8531,9.388,0;-7.6007,5.0447,0;-6.0981,4.1772,0;-6.0981,5.9123,0;0,2.0104,0;-4.9796,9.8854,0;-7.1033,4.1713,0;-5.5981,6.7783,0;-4.5981,6.7783,0;-.866,6.5104,0;0,7.0104,0;-1.7321,7.0104,0;-3.0981,7.6444,0;0,5.0104,0;-1.9641,9.8764,0;.866,6.5104,0;0,8.0104,0;-1.8301,12.1085,0;-.4641,12.4745,0;.2679,10.7425,0;1.5,4.8764,0;1.5,3.1444,0;0,3.0104,0;-3.4641,9.0104,0;-2.5981,8.5104,0;0,4.0104,0;-1.4641,10.7425,0;-.9641,11.6085,0;-4.0981,7.6444,0;-.866,5.5104,0;-1.7321,8.0104,0;-.5981,10.2425,0;1,4.0104,0;-2.5981,6.5104,0;-2.5981,6.7783,0;.866,5.5104,0;-1.4641,9.0104,0;-7.6033,3.3052,0;-1,3.0104,0;-2.9641,9.8764,0;0,-.5,0;-7.1537,11.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-5.8568,11.8931,0;-7.157,9.6412,0;-7.3475,6.3486,0;-5.0956,5.0484,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5533,11.1418,0;-5.8546,8.888,0;-8.1007,5.0462,0;-5.8469,3.7449,0;-5.8481,7.2114,0;-4.3481,6.3453,0;.616,6.0774,0;1.116,6.9434,0;1.299,6.2604,0;.5,8.0104,0;-.5,8.0104,0;0,8.5104,0;-2.0801,11.6755,0;-1.5801,12.5415,0;-2.2631,12.3585,0;-.8971,12.7245,0;-.0311,12.2245,0;-.2141,12.9075,0;.5179,10.3094,0;.0179,11.1755,0;.701,10.9925,0;1.933,4.6264,0;1.067,5.1264,0;1.75,5.3094,0;1.067,2.8944,0;1.933,3.3944,0;1.75,2.7114,0;.5,3.0104,0;-3.7141,8.5774,0;-2.3481,8.9434,0;-.5,4.0104,0;-1.8971,10.9925,0;-.5311,11.3585,0;-4.3481,8.0774,0;-1.299,5.2604,0;-1.299,8.2604,0;-.5981,9.7425,0;-8.1033,3.3052,0;-1.25,3.4434,0;

Duplicates ChEBI6383_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t0.sdf

Formula	C₃₉H₄₉N₅O₇
MW	699.85
InChIKey	HXLYZPGZSZWTSW-MIGJMIKJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	102
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.09
logP	5.1299
PSA	169.33
MR	195.539
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.07847
PM7_Total_Energy_ev	-8449.29679
PM7_Electronic_Energy_ev	-107173.40315
PM7_Dipole_Debye	10.52903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	617.78
PM7_COSMO_Volue_cubic_ang	901
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.268902789699571
OPENEYE_Name	[(1~{S},2~{R})-2-[[2-[[(2~{R},3~{S})-2-(dimethylamino)-3-hydroxy-3-phenyl-propanoyl]amino]-3-methyl-but-2-enoyl]amino]-3-[[(~{Z})-2-(4-hydroxyphenyl)vinyl]amino]-3-oxo-1-phenyl-propyl] (2~{S})-3-methyl-2-(methylamino)butanoate
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)NC)N(C)C)O
Canonical_SMILES	CN[C@H](C(=O)O[C@H]([C@H](C(=O)N/C=Cc1ccc(cc1)O)NC(=O)C(=C(C)C)NC(=O)[C@@H]([C@H](c1ccccc1)O)N(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)/f/h41-43H
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)/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-6.7207,10.8906,0;-.8675,.4975,0;.8675,.4975,0;-5.8561,11.3931,0;-6.7236,9.8906,0;-7.0981,5.9152,0;-5.5955,5.0477,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9856,10.8905,0;-5.8531,9.388,0;-7.6007,5.0447,0;-6.0981,4.1772,0;-6.0981,5.9123,0;0,2.0104,0;-4.9796,9.8854,0;-7.1033,4.1713,0;-5.5981,6.7783,0;-4.5981,6.7783,0;-.866,6.5104,0;0,7.0104,0;-1.7321,7.0104,0;-3.0981,7.6444,0;0,5.0104,0;-1.9641,9.8764,0;.866,6.5104,0;0,8.0104,0;-1.8301,12.1085,0;-.4641,12.4745,0;.2679,10.7425,0;1.5,4.8764,0;1.5,3.1444,0;0,3.0104,0;-3.4641,9.0104,0;-2.5981,8.5104,0;0,4.0104,0;-1.4641,10.7425,0;-.9641,11.6085,0;-4.0981,7.6444,0;-.866,5.5104,0;-1.7321,8.0104,0;-.5981,10.2425,0;1,4.0104,0;-2.5981,6.5104,0;-2.5981,6.7783,0;.866,5.5104,0;-1.4641,9.0104,0;-7.6033,3.3052,0;-1,3.0104,0;-2.9641,9.8764,0;0,-.5,0;-7.1537,11.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-5.8568,11.8931,0;-7.157,9.6412,0;-7.3475,6.3486,0;-5.0956,5.0484,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5533,11.1418,0;-5.8546,8.888,0;-8.1007,5.0462,0;-5.8469,3.7449,0;-5.8481,7.2114,0;-4.3481,6.3453,0;.616,6.0774,0;1.116,6.9434,0;1.299,6.2604,0;.5,8.0104,0;-.5,8.0104,0;0,8.5104,0;-2.0801,11.6755,0;-1.5801,12.5415,0;-2.2631,12.3585,0;-.8971,12.7245,0;-.0311,12.2245,0;-.2141,12.9075,0;.5179,10.3094,0;.0179,11.1755,0;.701,10.9925,0;1.933,4.6264,0;1.067,5.1264,0;1.75,5.3094,0;1.067,2.8944,0;1.933,3.3944,0;1.75,2.7114,0;.5,3.0104,0;-3.7141,8.5774,0;-2.3481,8.9434,0;-.5,4.0104,0;-1.8971,10.9925,0;-.5311,11.3585,0;-4.3481,8.0774,0;-1.299,5.2604,0;-1.299,8.2604,0;-.5981,9.7425,0;-8.1033,3.3052,0;-1.25,3.4434,0;
Duplicates	ChEBI6383_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6383_p0_t0.sdf