CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04623_p7_t0 (4935)

Formula C₃₆H₄₀N₃O₇

MW 626.73

InChIKey CGBRFCVAMLJVEA-WPDJYTEGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.09

logP 5.3587

PSA 139.8

MR 178.475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.22907

PM7_Total_Energy_ev -7580.35187

PM7_Electronic_Energy_ev -88663.6283

PM7_Dipole_Debye 5.86362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.04

PM7_LUMO_Energy_ev -4.322

PM7_COSMO_Area_square_ang 540.94

PM7_COSMO_Volue_cubic_ang 772.91

PM7_Electron_Affinity_ev 4.322

PM7_Ionization_Energy_ev 12.04

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -8.181

PM7_Electronigativity_ev 8.181

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 8.67177520082923

OPENEYE_Name 2-ethoxyethyl ~{N}-[(1~{S},2~{S})-3-[(2~{S})-4-[(3~{a}~{S},4~{R},8~{b}~{R})-2-oxo-1,3~{a},4,8~{b}-tetrahydroindeno[1,2-d]oxazol-4-yl]-2-benzyl-3-oxo-1~{H}-pyrrol-1-ium-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC2(C(=O)C(=C[NH2+]2)C3c4ccccc4C5C3OC(=O)N5)CC(C(Cc6ccccc6)NC(=O)OCCOCC)O

Canonical_SMILES CCOCCOC(=O)N[C@H]([C@H](C[C@@]1([NH2+]C=C(C1=O)[C@H]1c2ccccc2[C@@H]2[C@H]1OC(=O)N2)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/p+1/fC36H40N3O7/h37-39H/q+1

InChI_3D 1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/p+1/t28-,29-,30+,31+,32-,36-/m0/s1

AuxInfo 1/1/N:28,32,2,1,7,8,5,6,3,4,13,14,11,12,9,10,34,33,30,29,31,19,18,17,15,16,20,35,36,24,25,26,21,23,22,27,37,39,38,44,40,42,41,46,45,43/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;d19;s20;;;s15s20;s16;s24s25;s21;;s17s27;s18;s27;s28;;s33;s30;s31s35;s19s27;s22s25;s23s35;d21;d22;d23;s22s26;s36;s23s33;s32s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s24;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s44;s37;/rC:9.6452,-4.3378,0;2.8923,-9.7792,0;;.0051,1.0055,0;8.8378,-4.9278,0;9.5438,-3.3429,0;2.2216,-9.0374,0;3.8712,-9.575,0;.8635,-.5043,0;.8736,1.5067,0;7.9196,-4.5188,0;8.6256,-2.9339,0;2.5331,-8.0817,0;4.1827,-8.6193,0;1.7415,-.0079,0;1.7426,.9967,0;7.8088,-3.5197,0;3.5152,-7.8678,0;5.1261,-.79,0;4.2119,-1.1951,0;4.3174,-2.191,0;4.2379,1.8138,0;2.977,-4.678,0;2.6967,-.3194,0;2.6984,1.3061,0;3.2908,.4981,0;5.2968,-2.4007,0;-.2802,-7.7859,0;6.8953,-3.1128,0;3.825,-6.917,0;4.7546,-4.0646,0;-.9487,-7.0421,0;1.2825,-5.0367,0;.5388,-5.7052,0;4.1349,-5.9662,0;4.4447,-5.0154,0;5.7986,-1.5305,0;3.2838,2.1191,0;3.1841,-5.6564,0;3.574,-2.8599,0;5.0443,2.4051,0;3.7207,-4.0095,0;4.2422,.8118,0;5.3955,-5.3252,0;2.0262,-4.3682,0;-.2049,-6.3736,0;10.102,-4.5413,0;2.7374,-10.2546,0;-.4343,-.2478,0;-.4273,1.2566,0;8.8907,-5.425,0;9.9488,-3.0497,0;1.7326,-9.1417,0;4.2049,-9.9474,0;.86,-1.0043,0;.8754,2.0067,0;7.5159,-4.8138,0;8.5749,-2.4365,0;2.1977,-7.7108,0;4.6722,-8.5172,0;5.2294,-.3008,0;2.493,-.776,0;2.4039,1.7101,0;3.5855,.0942,0;-.652,-8.1201,0;.0917,-7.4516,0;.0541,-8.1577,0;6.6919,-3.5696,0;7.0988,-2.6561,0;3.3496,-6.7621,0;4.3004,-7.0719,0;5.2299,-4.2195,0;4.2792,-3.9097,0;-1.3205,-7.3764,0;-1.2829,-6.6703,0;1.6167,-5.4085,0;.9483,-4.6648,0;.2045,-5.3333,0;.873,-6.077,0;4.6103,-6.1211,0;3.9693,-4.8605,0;6.1321,-1.1579,0;3.1272,2.5939,0;2.8122,-5.9906,0;5.499,-5.8144,0;6.2037,-1.8237,0;

Duplicates DB04623_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04623_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04623_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04623_p7_t0.sdf

Formula	C₃₆H₄₀N₃O₇
MW	626.73
InChIKey	CGBRFCVAMLJVEA-WPDJYTEGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.09
logP	5.3587
PSA	139.8
MR	178.475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.22907
PM7_Total_Energy_ev	-7580.35187
PM7_Electronic_Energy_ev	-88663.6283
PM7_Dipole_Debye	5.86362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.04
PM7_LUMO_Energy_ev	-4.322
PM7_COSMO_Area_square_ang	540.94
PM7_COSMO_Volue_cubic_ang	772.91
PM7_Electron_Affinity_ev	4.322
PM7_Ionization_Energy_ev	12.04
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-8.181
PM7_Electronigativity_ev	8.181
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	8.67177520082923
OPENEYE_Name	2-ethoxyethyl ~{N}-[(1~{S},2~{S})-3-[(2~{S})-4-[(3~{a}~{S},4~{R},8~{b}~{R})-2-oxo-1,3~{a},4,8~{b}-tetrahydroindeno[1,2-d]oxazol-4-yl]-2-benzyl-3-oxo-1~{H}-pyrrol-1-ium-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC2(C(=O)C(=C[NH2+]2)C3c4ccccc4C5C3OC(=O)N5)CC(C(Cc6ccccc6)NC(=O)OCCOCC)O
Canonical_SMILES	CCOCCOC(=O)N[C@H]([C@H](C[C@@]1([NH2+]C=C(C1=O)[C@H]1c2ccccc2[C@@H]2[C@H]1OC(=O)N2)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/p+1/fC36H40N3O7/h37-39H/q+1
InChI_3D	1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/p+1/t28-,29-,30+,31+,32-,36-/m0/s1
AuxInfo	1/1/N:28,32,2,1,7,8,5,6,3,4,13,14,11,12,9,10,34,33,30,29,31,19,18,17,15,16,20,35,36,24,25,26,21,23,22,27,37,39,38,44,40,42,41,46,45,43/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;d19;s20;;;s15s20;s16;s24s25;s21;;s17s27;s18;s27;s28;;s33;s30;s31s35;s19s27;s22s25;s23s35;d21;d22;d23;s22s26;s36;s23s33;s32s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s24;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s44;s37;/rC:9.6452,-4.3378,0;2.8923,-9.7792,0;;.0051,1.0055,0;8.8378,-4.9278,0;9.5438,-3.3429,0;2.2216,-9.0374,0;3.8712,-9.575,0;.8635,-.5043,0;.8736,1.5067,0;7.9196,-4.5188,0;8.6256,-2.9339,0;2.5331,-8.0817,0;4.1827,-8.6193,0;1.7415,-.0079,0;1.7426,.9967,0;7.8088,-3.5197,0;3.5152,-7.8678,0;5.1261,-.79,0;4.2119,-1.1951,0;4.3174,-2.191,0;4.2379,1.8138,0;2.977,-4.678,0;2.6967,-.3194,0;2.6984,1.3061,0;3.2908,.4981,0;5.2968,-2.4007,0;-.2802,-7.7859,0;6.8953,-3.1128,0;3.825,-6.917,0;4.7546,-4.0646,0;-.9487,-7.0421,0;1.2825,-5.0367,0;.5388,-5.7052,0;4.1349,-5.9662,0;4.4447,-5.0154,0;5.7986,-1.5305,0;3.2838,2.1191,0;3.1841,-5.6564,0;3.574,-2.8599,0;5.0443,2.4051,0;3.7207,-4.0095,0;4.2422,.8118,0;5.3955,-5.3252,0;2.0262,-4.3682,0;-.2049,-6.3736,0;10.102,-4.5413,0;2.7374,-10.2546,0;-.4343,-.2478,0;-.4273,1.2566,0;8.8907,-5.425,0;9.9488,-3.0497,0;1.7326,-9.1417,0;4.2049,-9.9474,0;.86,-1.0043,0;.8754,2.0067,0;7.5159,-4.8138,0;8.5749,-2.4365,0;2.1977,-7.7108,0;4.6722,-8.5172,0;5.2294,-.3008,0;2.493,-.776,0;2.4039,1.7101,0;3.5855,.0942,0;-.652,-8.1201,0;.0917,-7.4516,0;.0541,-8.1577,0;6.6919,-3.5696,0;7.0988,-2.6561,0;3.3496,-6.7621,0;4.3004,-7.0719,0;5.2299,-4.2195,0;4.2792,-3.9097,0;-1.3205,-7.3764,0;-1.2829,-6.6703,0;1.6167,-5.4085,0;.9483,-4.6648,0;.2045,-5.3333,0;.873,-6.077,0;4.6103,-6.1211,0;3.9693,-4.8605,0;6.1321,-1.1579,0;3.1272,2.5939,0;2.8122,-5.9906,0;5.499,-5.8144,0;6.2037,-1.8237,0;
Duplicates	DB04623_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04623_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04623_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04623_p7_t0.sdf