CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16215 (12918)

Formula C₃₁H₃₉ClN₂O₈

MW 603.11

InChIKey HDGUKVZPMPJBFK-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.69

logP 4.3032

PSA 125.84

MR 165.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.28278

PM7_Total_Energy_ev -7336.01466

PM7_Electronic_Energy_ev -77407.58173

PM7_Dipole_Debye 4.69946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 562.64

PM7_COSMO_Volue_cubic_ang 710.76

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.5504697322815826

OPENEYE_Name 2-[1-[2-[(3~{R},5~{S})-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5~{H}-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid

SMILES c1cc(c(c(c1)OC)OC)C2c3cc(ccc3N(C(=O)C(O2)CC(=O)N4CCC(CC4)CC(=O)O)CC(C)(C)CO)Cl

Canonical_SMILES COc1cccc(c1OC)[C@H]1O[C@H](CC(=O)N2CC[C@H](CC2)CC(=O)O)C(=O)N(c2c1cc(Cl)cc2)CC(CO)(C)C

InChI 1/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/f/h37H

InChI_3D 1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/t25-,28-/m1/s1

AuxInfo 1/1/N:23,24,25,26,1,2,4,5,3,16,17,18,19,28,6,27,29,30,22,12,7,8,9,10,21,14,15,20,11,13,31,42,33,32,39,35,36,38,34,40,41,37/E:(1,2)(10,11)(12,13)(37,38)/F:23,24,25,26,1,2,4,5,3,16,17,18,19,28,6,27,29,30,22,12,7,8,9,10,21,14,15,20,11,13,31,42,33,32,39,35,38,36,34,40,41,37/E:(1,2)(10,11)(12,13)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s6;s3d8;d4;d7s10;s5d6;;;;;;s16;s17;s7s8;s13;s16s17;;;;;s14s21;s15s22;;;s23s24s29s30;s9s13s29;s14s18s19;d13;d14;d15;s20s21;s15;s30;s10s25;s11s26;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s38;s39;/rC:-.4381,3.0193,0;-.0057,2.1175,0;3.0837,-1.0052,0;.1219,3.8478,0;3.9567,-.5076,0;3.0895,1.006,0;.9967,2.0435,0;2.222,.5029,0;2.2192,-.5026,0;1.1244,3.7738,0;1.5669,2.8713,0;3.9596,.4979,0;.436,-.9143,0;-2.1531,-1.7108,0;-6.2667,1.8101,0;-4.809,-1.5956,0;-4.1723,.0183,0;-3.8739,-1.9645,0;-3.2372,-.3505,0;1.429,1.1418,0;;-4.9534,-.6061,0;.8976,-3.3094,0;2.0962,-4.0599,0;1.2467,5.5016,0;3.1265,3.6247,0;-1.3701,-1.0887,0;-5.7891,.9315,0;1.6481,-2.1108,0;2.8468,-2.8613,0;1.8722,-3.0854,0;1.4241,-1.1362,0;-3.0833,-1.3438,0;-.1876,-1.696,0;-2.0058,-2.6999,0;-7.2664,1.8358,0;.4384,.9159,0;-5.7446,2.663,0;3.8213,-2.6373,0;1.6843,4.6024,0;2.5642,2.7978,0;4.8276,.9945,0;-.9367,3.056,0;-.2875,1.7045,0;3.0816,-1.5052,0;-.0962,4.2977,0;4.3887,-.7594,0;3.0903,1.506,0;-5.3088,-1.5813,0;-4.9094,-2.0854,0;-3.9112,.4448,0;-4.5472,.3491,0;-4.1362,-2.3902,0;-3.5009,-2.2975,0;-2.7373,-.3619,0;-3.1382,.1396,0;1.821,1.4522,0;-.391,.3116,0;-5.4278,-.764,0;.7856,-2.8221,0;1.0096,-3.7967,0;.4103,-3.4214,0;1.6089,-4.172,0;2.5835,-3.9479,0;2.2083,-4.5472,0;.7971,5.2828,0;1.0279,5.9512,0;1.6963,5.7204,0;2.7131,3.9058,0;3.54,3.3435,0;3.4077,4.0381,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;-6.2284,.6927,0;-5.3498,1.1703,0;2.1354,-1.9988,0;1.1609,-2.2228,0;2.9588,-3.3486,0;2.7347,-2.374,0;-5.9834,3.1023,0;4.162,-3.0033,0;

Duplicates DB16215

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16215.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16215.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16215.sdf

Formula	C₃₁H₃₉ClN₂O₈
MW	603.11
InChIKey	HDGUKVZPMPJBFK-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.69
logP	4.3032
PSA	125.84
MR	165.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.28278
PM7_Total_Energy_ev	-7336.01466
PM7_Electronic_Energy_ev	-77407.58173
PM7_Dipole_Debye	4.69946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	562.64
PM7_COSMO_Volue_cubic_ang	710.76
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.5504697322815826
OPENEYE_Name	2-[1-[2-[(3~{R},5~{S})-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5~{H}-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid
SMILES	c1cc(c(c(c1)OC)OC)C2c3cc(ccc3N(C(=O)C(O2)CC(=O)N4CCC(CC4)CC(=O)O)CC(C)(C)CO)Cl
Canonical_SMILES	COc1cccc(c1OC)[C@H]1O[C@H](CC(=O)N2CC[C@H](CC2)CC(=O)O)C(=O)N(c2c1cc(Cl)cc2)CC(CO)(C)C
InChI	1/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/f/h37H
InChI_3D	1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/t25-,28-/m1/s1
AuxInfo	1/1/N:23,24,25,26,1,2,4,5,3,16,17,18,19,28,6,27,29,30,22,12,7,8,9,10,21,14,15,20,11,13,31,42,33,32,39,35,36,38,34,40,41,37/E:(1,2)(10,11)(12,13)(37,38)/F:23,24,25,26,1,2,4,5,3,16,17,18,19,28,6,27,29,30,22,12,7,8,9,10,21,14,15,20,11,13,31,42,33,32,39,35,38,36,34,40,41,37/E:(1,2)(10,11)(12,13)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s6;s3d8;d4;d7s10;s5d6;;;;;;s16;s17;s7s8;s13;s16s17;;;;;s14s21;s15s22;;;s23s24s29s30;s9s13s29;s14s18s19;d13;d14;d15;s20s21;s15;s30;s10s25;s11s26;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s38;s39;/rC:-.4381,3.0193,0;-.0057,2.1175,0;3.0837,-1.0052,0;.1219,3.8478,0;3.9567,-.5076,0;3.0895,1.006,0;.9967,2.0435,0;2.222,.5029,0;2.2192,-.5026,0;1.1244,3.7738,0;1.5669,2.8713,0;3.9596,.4979,0;.436,-.9143,0;-2.1531,-1.7108,0;-6.2667,1.8101,0;-4.809,-1.5956,0;-4.1723,.0183,0;-3.8739,-1.9645,0;-3.2372,-.3505,0;1.429,1.1418,0;;-4.9534,-.6061,0;.8976,-3.3094,0;2.0962,-4.0599,0;1.2467,5.5016,0;3.1265,3.6247,0;-1.3701,-1.0887,0;-5.7891,.9315,0;1.6481,-2.1108,0;2.8468,-2.8613,0;1.8722,-3.0854,0;1.4241,-1.1362,0;-3.0833,-1.3438,0;-.1876,-1.696,0;-2.0058,-2.6999,0;-7.2664,1.8358,0;.4384,.9159,0;-5.7446,2.663,0;3.8213,-2.6373,0;1.6843,4.6024,0;2.5642,2.7978,0;4.8276,.9945,0;-.9367,3.056,0;-.2875,1.7045,0;3.0816,-1.5052,0;-.0962,4.2977,0;4.3887,-.7594,0;3.0903,1.506,0;-5.3088,-1.5813,0;-4.9094,-2.0854,0;-3.9112,.4448,0;-4.5472,.3491,0;-4.1362,-2.3902,0;-3.5009,-2.2975,0;-2.7373,-.3619,0;-3.1382,.1396,0;1.821,1.4522,0;-.391,.3116,0;-5.4278,-.764,0;.7856,-2.8221,0;1.0096,-3.7967,0;.4103,-3.4214,0;1.6089,-4.172,0;2.5835,-3.9479,0;2.2083,-4.5472,0;.7971,5.2828,0;1.0279,5.9512,0;1.6963,5.7204,0;2.7131,3.9058,0;3.54,3.3435,0;3.4077,4.0381,0;-1.6812,-.6972,0;-1.0591,-1.4802,0;-6.2284,.6927,0;-5.3498,1.1703,0;2.1354,-1.9988,0;1.1609,-2.2228,0;2.9588,-3.3486,0;2.7347,-2.374,0;-5.9834,3.1023,0;4.162,-3.0033,0;
Duplicates	DB16215
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16215.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16215.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16215.sdf