CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03932 (4230)

Formula C₃₇H₄₉NO₆

MW 603.8

InChIKey WPVRNXUYVXQXPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.18

logP 6.2731

PSA 96.3

MR 179.07

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.27335

PM7_Total_Energy_ev -7164.82772

PM7_Electronic_Energy_ev -82810.73628

PM7_Dipole_Debye 2.11278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 574.48

PM7_COSMO_Volue_cubic_ang 784.54

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.862481296438637

OPENEYE_Name [(1~{S},3~{R},7~{S},8~{S},8~{a}~{R})-8-[2-[(2~{S},4~{R})-4-hydroxy-1-[[5-(hydroxymethyl)-6-methoxy-2-naphthyl]methyl]-6-oxo-2-piperidyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8~{a}-hexahydronaphthalen-1-yl] (2~{S})-2-methylbutanoate

SMILES c1cc(cc2c1c(c(cc2)OC)CO)CN3C(=O)CC(CC3CCC4C(C=CC5=CC(CC(C54)OC(=O)C(C)CC)C)C)O

Canonical_SMILES CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H]1C[C@@H](O)CC(=O)N1Cc1ccc3c(c1)ccc(c3CO)OC)[C@H](C=C2)C)C

InChI 1/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3

InChI_3D 1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34-,36-/m0/s1

AuxInfo 1/0/N:29,28,30,27,31,36,12,3,11,2,35,1,34,4,13,18,5,19,17,32,33,21,37,20,8,6,14,26,24,23,7,9,10,25,15,22,16,38,42,41,39,40,43,44/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2s5;s1d6;s3d5;s7;s4d9;;d11;;s11d13;;;s15;;;s12;s13s18;s14;s20s22;s17s19;s18s22;s19;s20;s21;;;;s8;s9;s23;s26s34;s29;s16s30s36;s15s26s32;d15;d16;s24;s33;s10s31;s16s25;s1;s2;s3;s4;s5;s11;s12;s13;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s41;s42;/rC:.8746,5.52,0;-1.7368,6.0134,0;.8702,4.5145,0;-1.7398,7.0183,0;-.8658,4.5119,0;-.8707,5.5135,0;.0002,6.0165,0;0,4.0104,0;.0049,7.0193,0;-.8689,7.5213,0;7.0395,1.7182,0;6.1744,2.2209,0;7.9083,.2153,0;7.0429,.7165,0;-.8675,1.5027,0;3.7972,-1.241,0;-.8675,.4975,0;7.0382,-1.2912,0;.8675,.4975,0;5.3034,1.7181,0;7.9098,-.7895,0;6.1713,.2148,0;5.2976,.7126,0;;6.1651,-.788,0;.8675,1.5027,0;4.7081,3.3637,0;9.6331,-.4847,0;4.8124,-4.064,0;3.1946,-2.5204,0;-.0046,9.0223,0;0,3.0104,0;1.5215,7.8924,0;3.5748,1.0198,0;2.5903,1.1954,0;4.474,-3.123,0;4.1356,-2.182,0;0,2.0104,0;-1.735,2.0001,0;2.813,-1.0636,0;1.1236,-1.3417,0;2.3882,8.3913,0;-.87,8.5213,0;4.4429,-.4775,0;1.3073,5.7706,0;-2.1694,5.7628,0;1.3029,4.2638,0;-2.1732,7.2676,0;-1.2983,4.2611,0;7.4724,1.9683,0;6.1752,2.7209,0;8.3413,.4654,0;-1.0376,.0273,0;-1.36,.5838,0;6.7168,-1.6742,0;7.3593,-1.6744,0;1.36,.5838,0;1.0376,.0273,0;4.8107,1.6332,0;8.0806,-1.2594,0;6.6034,-.0368,0;5.1275,.2424,0;-.321,-.3833,0;5.9934,-1.2576,0;1.0404,1.9719,0;5.1783,3.5338,0;4.238,3.1936,0;4.5381,3.8339,0;9.546,.0077,0;9.7201,-.9771,0;10.1254,-.3976,0;5.2829,-3.8949,0;4.9816,-4.5346,0;4.3419,-4.2332,0;3.3638,-2.9909,0;3.0254,-2.0499,0;2.7241,-2.6896,0;-.2551,9.455,0;.2459,8.5895,0;.4281,9.2728,0;-.5,3.0104,0;.5,3.0104,0;1.771,7.4591,0;1.2721,8.3257,0;3.6626,1.5121,0;3.487,.5276,0;2.6781,1.6877,0;2.5025,.7032,0;4.0035,-3.2922,0;4.9445,-2.9538,0;4.6061,-2.0128,0;.9521,-1.8113,0;2.3888,8.8913,0;

Duplicates DB03932

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03932.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03932.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03932.sdf

Formula	C₃₇H₄₉NO₆
MW	603.8
InChIKey	WPVRNXUYVXQXPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.18
logP	6.2731
PSA	96.3
MR	179.07
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.27335
PM7_Total_Energy_ev	-7164.82772
PM7_Electronic_Energy_ev	-82810.73628
PM7_Dipole_Debye	2.11278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	574.48
PM7_COSMO_Volue_cubic_ang	784.54
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.862481296438637
OPENEYE_Name	[(1~{S},3~{R},7~{S},8~{S},8~{a}~{R})-8-[2-[(2~{S},4~{R})-4-hydroxy-1-[[5-(hydroxymethyl)-6-methoxy-2-naphthyl]methyl]-6-oxo-2-piperidyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8~{a}-hexahydronaphthalen-1-yl] (2~{S})-2-methylbutanoate
SMILES	c1cc(cc2c1c(c(cc2)OC)CO)CN3C(=O)CC(CC3CCC4C(C=CC5=CC(CC(C54)OC(=O)C(C)CC)C)C)O
Canonical_SMILES	CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H]1C[C@@H](O)CC(=O)N1Cc1ccc3c(c1)ccc(c3CO)OC)[C@H](C=C2)C)C
InChI	1/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3
InChI_3D	1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34-,36-/m0/s1
AuxInfo	1/0/N:29,28,30,27,31,36,12,3,11,2,35,1,34,4,13,18,5,19,17,32,33,21,37,20,8,6,14,26,24,23,7,9,10,25,15,22,16,38,42,41,39,40,43,44/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2s5;s1d6;s3d5;s7;s4d9;;d11;;s11d13;;;s15;;;s12;s13s18;s14;s20s22;s17s19;s18s22;s19;s20;s21;;;;s8;s9;s23;s26s34;s29;s16s30s36;s15s26s32;d15;d16;s24;s33;s10s31;s16s25;s1;s2;s3;s4;s5;s11;s12;s13;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s41;s42;/rC:.8746,5.52,0;-1.7368,6.0134,0;.8702,4.5145,0;-1.7398,7.0183,0;-.8658,4.5119,0;-.8707,5.5135,0;.0002,6.0165,0;0,4.0104,0;.0049,7.0193,0;-.8689,7.5213,0;7.0395,1.7182,0;6.1744,2.2209,0;7.9083,.2153,0;7.0429,.7165,0;-.8675,1.5027,0;3.7972,-1.241,0;-.8675,.4975,0;7.0382,-1.2912,0;.8675,.4975,0;5.3034,1.7181,0;7.9098,-.7895,0;6.1713,.2148,0;5.2976,.7126,0;;6.1651,-.788,0;.8675,1.5027,0;4.7081,3.3637,0;9.6331,-.4847,0;4.8124,-4.064,0;3.1946,-2.5204,0;-.0046,9.0223,0;0,3.0104,0;1.5215,7.8924,0;3.5748,1.0198,0;2.5903,1.1954,0;4.474,-3.123,0;4.1356,-2.182,0;0,2.0104,0;-1.735,2.0001,0;2.813,-1.0636,0;1.1236,-1.3417,0;2.3882,8.3913,0;-.87,8.5213,0;4.4429,-.4775,0;1.3073,5.7706,0;-2.1694,5.7628,0;1.3029,4.2638,0;-2.1732,7.2676,0;-1.2983,4.2611,0;7.4724,1.9683,0;6.1752,2.7209,0;8.3413,.4654,0;-1.0376,.0273,0;-1.36,.5838,0;6.7168,-1.6742,0;7.3593,-1.6744,0;1.36,.5838,0;1.0376,.0273,0;4.8107,1.6332,0;8.0806,-1.2594,0;6.6034,-.0368,0;5.1275,.2424,0;-.321,-.3833,0;5.9934,-1.2576,0;1.0404,1.9719,0;5.1783,3.5338,0;4.238,3.1936,0;4.5381,3.8339,0;9.546,.0077,0;9.7201,-.9771,0;10.1254,-.3976,0;5.2829,-3.8949,0;4.9816,-4.5346,0;4.3419,-4.2332,0;3.3638,-2.9909,0;3.0254,-2.0499,0;2.7241,-2.6896,0;-.2551,9.455,0;.2459,8.5895,0;.4281,9.2728,0;-.5,3.0104,0;.5,3.0104,0;1.771,7.4591,0;1.2721,8.3257,0;3.6626,1.5121,0;3.487,.5276,0;2.6781,1.6877,0;2.5025,.7032,0;4.0035,-3.2922,0;4.9445,-2.9538,0;4.6061,-2.0128,0;.9521,-1.8113,0;2.3888,8.8913,0;
Duplicates	DB03932
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03932.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03932.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03932.sdf