CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01824_p0 (2055)

Formula C₃₆H₄₃N₃O₇

MW 629.75

InChIKey BYWKHOXUUACYRY-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.48

logP 4.0135

PSA 152.37

MR 174.549

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.64777

PM7_Total_Energy_ev -7627.57591

PM7_Electronic_Energy_ev -87316.92176

PM7_Dipole_Debye 4.92331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev 0.099

PM7_COSMO_Area_square_ang 582.26

PM7_COSMO_Volue_cubic_ang 789.03

PM7_Electron_Affinity_ev -0.099

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 9.401

PM7_Global_Hardness_ev 4.7005

PM7_Global_Softness_ev 0.21274332517817254

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.175125

PM7_Electrophilicity_ev 2.252292548665036

OPENEYE_Name [(3~{S})-tetrahydrofuran-3-yl] ~{N}-[(1~{S},2~{S})-3-[(2~{S},4~{R})-4-[(1~{S},2~{R})-2-[(~{S})-amino(hydroxy)methoxy]indan-1-yl]-2-benzyl-3-oxo-pyrrolidin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC2(C(=O)C(CN2)C3c4ccccc4CC3OC(N)O)CC(C(Cc5ccccc5)NC(=O)OC6CCOC6)O

Canonical_SMILES O=C(N[C@H]([C@H](C[C@@]1(NC[C@H](C1=O)[C@@H]1[C@H](O[C@H](O)N)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1

InChI 1/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/f/h39H

InChI_3D 1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1

AuxInfo 1/1/N:2,1,7,8,5,6,3,4,13,14,11,12,9,10,22,24,32,21,31,33,23,25,18,17,15,29,16,27,34,35,28,26,19,36,20,30,38,37,39,43,40,44,41,42,45,46/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;;;s22;;s16;s19s23s26;s21s26;s22s25;s19;s17s30;s18;s30;s32;s33s34;;s23s30;s36;s20s34;d19;d20;s24s25;s35;s36;s20s29;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s39;s43;s44;/rC:-3.9712,-.6772,0;-4.1963,7.667,0;5.6814,-.7927,0;5.3721,.1643,0;-3.8689,.3176,0;-3.1642,-1.2678,0;-3.1962,7.6713,0;-4.6976,6.8017,0;5.0116,-1.5429,0;4.393,.3712,0;-2.9504,.7259,0;-2.2456,-.8595,0;-2.6924,6.8015,0;-4.1937,5.9319,0;4.0295,-1.3266,0;3.7198,-.3683,0;-2.1341,.1394,0;-3.1886,5.9274,0;;-.4541,4.1992,0;3.2137,-1.917,0;.1976,7.4294,0;1.3133,.9518,0;1.0633,7.9297,0;1.4049,6.3463,0;2.7127,-.3666,0;1.0015,0,0;2.3999,-1.324,0;.4088,6.4504,0;-.3065,.9518,0;-1.2203,.5456,0;-2.6874,5.062,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-1.6849,3.3314,0;1.0214,-3.7035,0;.5008,1.5426,0;.1561,-3.2022,0;-1.3208,4.698,0;-.5888,-.8082,0;-.4526,3.1992,0;1.8111,7.2652,0;-2.5502,2.8302,0;.5201,-4.5688,0;.4112,4.7004,0;1.5227,-2.8382,0;-4.4281,-.8803,0;-4.4469,8.0996,0;6.1706,-.896,0;5.7067,.5359,0;-4.2737,.6112,0;-3.2175,-1.765,0;-2.9475,8.105,0;-5.1976,6.8017,0;5.1654,-2.0187,0;4.2395,.847,0;-2.8993,1.2233,0;-1.8422,-1.1548,0;-2.1924,6.8037,0;-4.4444,5.4992,0;3.5477,-2.2892,0;2.8786,-2.2881,0;-.2776,7.2739,0;-.0064,7.8859,0;1.5638,1.3845,0;1.7697,.7476,0;.7684,8.3335,0;1.4334,8.2659,0;1.8807,6.1928,0;1.3016,5.8571,0;2.7657,.1306,0;.9488,-.4972,0;1.9435,-1.1199,0;-.0884,6.397,0;-1.4234,1.0025,0;-1.0172,.0887,0;-2.2547,5.3127,0;-3.12,4.8114,0;-1.6163,2.2155,0;-.751,2.7167,0;-2.6188,3.9461,0;-1.2522,3.582,0;1.454,-3.9541,0;.5,2.0426,0;.1568,-2.7022,0;-.2773,-3.4515,0;-1.3215,5.198,0;-2.9836,3.0796,0;.0201,-4.568,0;

Duplicates DB01824_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p0.sdf

Formula	C₃₆H₄₃N₃O₇
MW	629.75
InChIKey	BYWKHOXUUACYRY-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.48
logP	4.0135
PSA	152.37
MR	174.549
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.64777
PM7_Total_Energy_ev	-7627.57591
PM7_Electronic_Energy_ev	-87316.92176
PM7_Dipole_Debye	4.92331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	0.099
PM7_COSMO_Area_square_ang	582.26
PM7_COSMO_Volue_cubic_ang	789.03
PM7_Electron_Affinity_ev	-0.099
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	9.401
PM7_Global_Hardness_ev	4.7005
PM7_Global_Softness_ev	0.21274332517817254
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.175125
PM7_Electrophilicity_ev	2.252292548665036
OPENEYE_Name	[(3~{S})-tetrahydrofuran-3-yl] ~{N}-[(1~{S},2~{S})-3-[(2~{S},4~{R})-4-[(1~{S},2~{R})-2-[(~{S})-amino(hydroxy)methoxy]indan-1-yl]-2-benzyl-3-oxo-pyrrolidin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC2(C(=O)C(CN2)C3c4ccccc4CC3OC(N)O)CC(C(Cc5ccccc5)NC(=O)OC6CCOC6)O
Canonical_SMILES	O=C(N[C@H]([C@H](C[C@@]1(NC[C@H](C1=O)[C@@H]1[C@H](O[C@H](O)N)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1
InChI	1/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/f/h39H
InChI_3D	1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1
AuxInfo	1/1/N:2,1,7,8,5,6,3,4,13,14,11,12,9,10,22,24,32,21,31,33,23,25,18,17,15,29,16,27,34,35,28,26,19,36,20,30,38,37,39,43,40,44,41,42,45,46/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;;;s22;;s16;s19s23s26;s21s26;s22s25;s19;s17s30;s18;s30;s32;s33s34;;s23s30;s36;s20s34;d19;d20;s24s25;s35;s36;s20s29;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s39;s43;s44;/rC:-3.9712,-.6772,0;-4.1963,7.667,0;5.6814,-.7927,0;5.3721,.1643,0;-3.8689,.3176,0;-3.1642,-1.2678,0;-3.1962,7.6713,0;-4.6976,6.8017,0;5.0116,-1.5429,0;4.393,.3712,0;-2.9504,.7259,0;-2.2456,-.8595,0;-2.6924,6.8015,0;-4.1937,5.9319,0;4.0295,-1.3266,0;3.7198,-.3683,0;-2.1341,.1394,0;-3.1886,5.9274,0;;-.4541,4.1992,0;3.2137,-1.917,0;.1976,7.4294,0;1.3133,.9518,0;1.0633,7.9297,0;1.4049,6.3463,0;2.7127,-.3666,0;1.0015,0,0;2.3999,-1.324,0;.4088,6.4504,0;-.3065,.9518,0;-1.2203,.5456,0;-2.6874,5.062,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-1.6849,3.3314,0;1.0214,-3.7035,0;.5008,1.5426,0;.1561,-3.2022,0;-1.3208,4.698,0;-.5888,-.8082,0;-.4526,3.1992,0;1.8111,7.2652,0;-2.5502,2.8302,0;.5201,-4.5688,0;.4112,4.7004,0;1.5227,-2.8382,0;-4.4281,-.8803,0;-4.4469,8.0996,0;6.1706,-.896,0;5.7067,.5359,0;-4.2737,.6112,0;-3.2175,-1.765,0;-2.9475,8.105,0;-5.1976,6.8017,0;5.1654,-2.0187,0;4.2395,.847,0;-2.8993,1.2233,0;-1.8422,-1.1548,0;-2.1924,6.8037,0;-4.4444,5.4992,0;3.5477,-2.2892,0;2.8786,-2.2881,0;-.2776,7.2739,0;-.0064,7.8859,0;1.5638,1.3845,0;1.7697,.7476,0;.7684,8.3335,0;1.4334,8.2659,0;1.8807,6.1928,0;1.3016,5.8571,0;2.7657,.1306,0;.9488,-.4972,0;1.9435,-1.1199,0;-.0884,6.397,0;-1.4234,1.0025,0;-1.0172,.0887,0;-2.2547,5.3127,0;-3.12,4.8114,0;-1.6163,2.2155,0;-.751,2.7167,0;-2.6188,3.9461,0;-1.2522,3.582,0;1.454,-3.9541,0;.5,2.0426,0;.1568,-2.7022,0;-.2773,-3.4515,0;-1.3215,5.198,0;-2.9836,3.0796,0;.0201,-4.568,0;
Duplicates	DB01824_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01824_p0.sdf