CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04353 (4668)

Formula C₃₈H₄₇N₅O₇

MW 685.82

InChIKey DDOOHEYBNHOFCV-DXMCPGCKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 50

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.67

logP 5.4769

PSA 199.78

MR 188.247

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.52581

PM7_Total_Energy_ev -8302.62006

PM7_Electronic_Energy_ev -103729.22611

PM7_Dipole_Debye 9.26441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 584.92

PM7_COSMO_Volue_cubic_ang 892.89

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 9.318

PM7_Global_Hardness_ev 4.659

PM7_Global_Softness_ev 0.214638334406525

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.16475

PM7_Electrophilicity_ev 2.487078342992058

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},4~{S})-5-[[(1~{S})-4-amino-1-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2,5-dioxo-pentyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc2ccccc2)CCC(=O)N)Cc3ccccc3)NC(=O)OC(C)(C)C

Canonical_SMILES NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1

InChI 1/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/f/h41-43H,39-40H2

InChI_3D 1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29-,30-,31-/m0/s1

AuxInfo 1/1/N:25,26,27,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,33,32,29,28,30,31,17,16,18,35,37,34,36,19,20,22,21,23,24,38,39,40,41,42,43,44,45,47,46,48,49,50/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;;s16;s17;s18;s19;s20;s32;s19s28;s21s29s31;s22s30;s23s33;s25s26s27;s20;s22;s21s37;s23s36;s24s34;d19;d20;d21;d22;d23;d24;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s39;s39;s40;s40;s41;s42;s43;/rC:;5.2052,8.7656,0;-3.7411,12.4977,0;-.8675,.4975,0;.8675,.4975,0;5.2081,7.7656,0;4.3406,9.2681,0;-3.744,11.4976,0;-2.8765,13.0002,0;-.8675,1.5027,0;.8675,1.5027,0;4.3375,7.263,0;3.47,8.7655,0;-2.8734,10.995,0;-2.0059,12.4976,0;0,2.0104,0;3.4641,7.7604,0;-2,11.4925,0;0,5.7604,0;-2.866,6.9925,0;1.2321,7.6264,0;.2321,11.3585,0;.5981,8.9925,0;-1.5,3.8944,0;-3.5,2.1623,0;-2.134,2.5283,0;-3.866,3.5283,0;0,3.7604,0;2.5981,7.2604,0;-1.134,10.9925,0;.866,6.2604,0;-2,7.4925,0;-1.134,7.9925,0;0,4.7604,0;1.7321,6.7604,0;-.2679,10.4925,0;-.2679,8.4925,0;-3,3.0283,0;-2.866,5.9925,0;1.2321,11.3585,0;.2321,7.6264,0;.5981,9.9925,0;-1,4.7604,0;-.866,6.2604,0;-3.7321,7.4925,0;1.7321,8.4925,0;-.2679,12.2245,0;1.4641,8.4925,0;-1,3.0283,0;-2.5,3.8944,0;0,-.5,0;5.6382,9.0156,0;-4.1741,12.7477,0;-1.3001,.2469,0;1.3001,.2469,0;5.6414,7.5162,0;4.3413,9.7681,0;-4.1773,11.2483,0;-2.8772,13.5002,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.339,6.763,0;3.0378,9.0168,0;-2.8749,10.495,0;-1.5737,12.7489,0;-3.933,2.4123,0;-3.067,1.9123,0;-3.75,1.7293,0;-2.384,2.0953,0;-1.884,2.9614,0;-1.701,2.2783,0;-3.616,3.9614,0;-4.116,3.0953,0;-4.299,3.7783,0;-.5,3.7604,0;.5,3.7604,0;2.8481,6.8274,0;2.3481,7.6934,0;-1.384,10.5594,0;-.884,11.4255,0;.616,6.6934,0;1.116,5.8274,0;-2.25,7.9255,0;-1.75,7.0594,0;-1.384,8.4255,0;-.884,7.5594,0;.5,4.7604,0;1.9821,6.3274,0;-.5179,10.0594,0;-.5179,8.9255,0;-2.433,5.7425,0;-3.299,5.7425,0;1.4821,10.9255,0;1.4821,11.7915,0;-.0179,7.1934,0;1.0311,10.2425,0;-1.25,5.1934,0;

Duplicates DB04353

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04353.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04353.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04353.sdf

Formula	C₃₈H₄₇N₅O₇
MW	685.82
InChIKey	DDOOHEYBNHOFCV-DXMCPGCKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	50
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.67
logP	5.4769
PSA	199.78
MR	188.247
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.52581
PM7_Total_Energy_ev	-8302.62006
PM7_Electronic_Energy_ev	-103729.22611
PM7_Dipole_Debye	9.26441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	584.92
PM7_COSMO_Volue_cubic_ang	892.89
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	9.318
PM7_Global_Hardness_ev	4.659
PM7_Global_Softness_ev	0.214638334406525
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.16475
PM7_Electrophilicity_ev	2.487078342992058
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},4~{S})-5-[[(1~{S})-4-amino-1-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2,5-dioxo-pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc2ccccc2)CCC(=O)N)Cc3ccccc3)NC(=O)OC(C)(C)C
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1
InChI	1/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/f/h41-43H,39-40H2
InChI_3D	1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29-,30-,31-/m0/s1
AuxInfo	1/1/N:25,26,27,2,1,3,6,7,4,5,8,9,12,13,10,11,14,15,33,32,29,28,30,31,17,16,18,35,37,34,36,19,20,22,21,23,24,38,39,40,41,42,43,44,45,47,46,48,49,50/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;;s16;s17;s18;s19;s20;s32;s19s28;s21s29s31;s22s30;s23s33;s25s26s27;s20;s22;s21s37;s23s36;s24s34;d19;d20;d21;d22;d23;d24;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s39;s39;s40;s40;s41;s42;s43;/rC:;5.2052,8.7656,0;-3.7411,12.4977,0;-.8675,.4975,0;.8675,.4975,0;5.2081,7.7656,0;4.3406,9.2681,0;-3.744,11.4976,0;-2.8765,13.0002,0;-.8675,1.5027,0;.8675,1.5027,0;4.3375,7.263,0;3.47,8.7655,0;-2.8734,10.995,0;-2.0059,12.4976,0;0,2.0104,0;3.4641,7.7604,0;-2,11.4925,0;0,5.7604,0;-2.866,6.9925,0;1.2321,7.6264,0;.2321,11.3585,0;.5981,8.9925,0;-1.5,3.8944,0;-3.5,2.1623,0;-2.134,2.5283,0;-3.866,3.5283,0;0,3.7604,0;2.5981,7.2604,0;-1.134,10.9925,0;.866,6.2604,0;-2,7.4925,0;-1.134,7.9925,0;0,4.7604,0;1.7321,6.7604,0;-.2679,10.4925,0;-.2679,8.4925,0;-3,3.0283,0;-2.866,5.9925,0;1.2321,11.3585,0;.2321,7.6264,0;.5981,9.9925,0;-1,4.7604,0;-.866,6.2604,0;-3.7321,7.4925,0;1.7321,8.4925,0;-.2679,12.2245,0;1.4641,8.4925,0;-1,3.0283,0;-2.5,3.8944,0;0,-.5,0;5.6382,9.0156,0;-4.1741,12.7477,0;-1.3001,.2469,0;1.3001,.2469,0;5.6414,7.5162,0;4.3413,9.7681,0;-4.1773,11.2483,0;-2.8772,13.5002,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.339,6.763,0;3.0378,9.0168,0;-2.8749,10.495,0;-1.5737,12.7489,0;-3.933,2.4123,0;-3.067,1.9123,0;-3.75,1.7293,0;-2.384,2.0953,0;-1.884,2.9614,0;-1.701,2.2783,0;-3.616,3.9614,0;-4.116,3.0953,0;-4.299,3.7783,0;-.5,3.7604,0;.5,3.7604,0;2.8481,6.8274,0;2.3481,7.6934,0;-1.384,10.5594,0;-.884,11.4255,0;.616,6.6934,0;1.116,5.8274,0;-2.25,7.9255,0;-1.75,7.0594,0;-1.384,8.4255,0;-.884,7.5594,0;.5,4.7604,0;1.9821,6.3274,0;-.5179,10.0594,0;-.5179,8.9255,0;-2.433,5.7425,0;-3.299,5.7425,0;1.4821,10.9255,0;1.4821,11.7915,0;-.0179,7.1934,0;1.0311,10.2425,0;-1.25,5.1934,0;
Duplicates	DB04353
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04353.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04353.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04353.sdf