CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04689 (5011)

Formula C₃₃H₃₁NO₅

MW 521.61

InChIKey ZXWVCCFKIRBLDP-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.37

logP 6.9105

PSA 77.76

MR 153.858

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.61042

PM7_Total_Energy_ev -6133.04313

PM7_Electronic_Energy_ev -56362.7443

PM7_Dipole_Debye 5.4082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 538.59

PM7_COSMO_Volue_cubic_ang 636.96

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 2.941898436433156

OPENEYE_Name 2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid

SMILES c1ccc(cc1)C(=O)c2ccc3c(c2)ccc(c3CCC)OCCCOc4ccc5c(c4)ccn5CC(=O)O

Canonical_SMILES CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1ccc(c2)C(=O)c1ccccc1

InChI 1/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)/f/h35H

InChI_3D 1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)

AuxInfo 1/1/N:27,30,1,2,3,31,28,6,7,8,5,11,4,9,10,12,15,32,33,13,14,29,19,16,18,20,23,17,21,22,24,26,25,34,36,37,35,38,39/E:(4,5)(8,9)(35,36)/F:27,30,1,2,3,31,28,6,7,8,5,11,4,9,10,12,15,32,33,13,14,29,19,16,18,20,23,17,21,22,24,26,25,34,37,36,35,38,39/E:(4,5)(8,9)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;;d5;d9;;;;d12;s5s13;s4d16;s12s14;d6s7;s8d13;s17;s9d18;s11d14;s10d21;s19s20;;;s21;s26;s27s28;;s31;s31;s15s22s29;d25;d26;s26;s23s32;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;/rC:-10.2374,6.1971,0;-9.7396,5.3298,0;-9.7401,7.0648,0;-5.9788,3.5877,0;-3.4708,4.4668,0;-8.7344,5.3301,0;-8.7349,7.0651,0;-6.4781,4.4605,0;.868,1.5138,0;-2.9656,3.5982,0;0,1.0058,0;2.6938,-.3125,0;-4.9762,5.3312,0;.868,-.4978,0;3.2858,.5023,0;-4.4708,4.4664,0;-4.9733,3.5952,0;1.736,-.0012,0;-8.227,6.1977,0;-5.9767,5.3324,0;-4.4757,2.7246,0;1.736,1.0058,0;;-3.468,2.727,0;-6.477,6.1982,0;3.3118,3.219,0;-6.3538,-.5212,0;-5.3522,1.2098,0;3.0028,2.268,0;-5.853,.3443,0;-2.5988,.4962,0;-1.732,-.0025,0;-3.4655,.995,0;2.6938,1.3169,0;-5.9772,7.0644,0;4.29,3.4269,0;2.6427,3.9622,0;-.8653,-.5013,0;-2.9668,1.8617,0;-10.7374,6.197,0;-9.9901,4.8971,0;-9.9909,7.4974,0;-6.2281,3.1542,0;-3.2216,4.9003,0;-8.4856,4.8964,0;-8.4863,7.4989,0;-6.9781,4.4611,0;.868,2.0138,0;-2.4656,3.5991,0;-.4337,1.2545,0;2.8483,-.788,0;-4.7271,5.7648,0;.8677,-.9978,0;3.7858,.5023,0;-6.7866,-.2708,0;-5.9211,-.7717,0;-6.6042,-.954,0;-5.785,1.4603,0;-4.9194,.9594,0;3.4783,2.1135,0;2.5273,2.4225,0;-5.4202,.0939,0;-6.2858,.5947,0;-2.3494,.9296,0;-2.8482,.0629,0;-1.9814,-.4359,0;-1.4827,.4309,0;-3.7149,.5616,0;-3.8989,1.2444,0;2.7972,4.4377,0;

Duplicates DB04689

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04689.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04689.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04689.sdf

Formula	C₃₃H₃₁NO₅
MW	521.61
InChIKey	ZXWVCCFKIRBLDP-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.37
logP	6.9105
PSA	77.76
MR	153.858
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.61042
PM7_Total_Energy_ev	-6133.04313
PM7_Electronic_Energy_ev	-56362.7443
PM7_Dipole_Debye	5.4082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	538.59
PM7_COSMO_Volue_cubic_ang	636.96
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	2.941898436433156
OPENEYE_Name	2-[5-[3-[(6-benzoyl-1-propyl-2-naphthyl)oxy]propoxy]indol-1-yl]acetic acid
SMILES	c1ccc(cc1)C(=O)c2ccc3c(c2)ccc(c3CCC)OCCCOc4ccc5c(c4)ccn5CC(=O)O
Canonical_SMILES	CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1ccc(c2)C(=O)c1ccccc1
InChI	1/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)/f/h35H
InChI_3D	1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
AuxInfo	1/1/N:27,30,1,2,3,31,28,6,7,8,5,11,4,9,10,12,15,32,33,13,14,29,19,16,18,20,23,17,21,22,24,26,25,34,36,37,35,38,39/E:(4,5)(8,9)(35,36)/F:27,30,1,2,3,31,28,6,7,8,5,11,4,9,10,12,15,32,33,13,14,29,19,16,18,20,23,17,21,22,24,26,25,34,37,36,35,38,39/E:(4,5)(8,9)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;;d5;d9;;;;d12;s5s13;s4d16;s12s14;d6s7;s8d13;s17;s9d18;s11d14;s10d21;s19s20;;;s21;s26;s27s28;;s31;s31;s15s22s29;d25;d26;s26;s23s32;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;/rC:-10.2374,6.1971,0;-9.7396,5.3298,0;-9.7401,7.0648,0;-5.9788,3.5877,0;-3.4708,4.4668,0;-8.7344,5.3301,0;-8.7349,7.0651,0;-6.4781,4.4605,0;.868,1.5138,0;-2.9656,3.5982,0;0,1.0058,0;2.6938,-.3125,0;-4.9762,5.3312,0;.868,-.4978,0;3.2858,.5023,0;-4.4708,4.4664,0;-4.9733,3.5952,0;1.736,-.0012,0;-8.227,6.1977,0;-5.9767,5.3324,0;-4.4757,2.7246,0;1.736,1.0058,0;;-3.468,2.727,0;-6.477,6.1982,0;3.3118,3.219,0;-6.3538,-.5212,0;-5.3522,1.2098,0;3.0028,2.268,0;-5.853,.3443,0;-2.5988,.4962,0;-1.732,-.0025,0;-3.4655,.995,0;2.6938,1.3169,0;-5.9772,7.0644,0;4.29,3.4269,0;2.6427,3.9622,0;-.8653,-.5013,0;-2.9668,1.8617,0;-10.7374,6.197,0;-9.9901,4.8971,0;-9.9909,7.4974,0;-6.2281,3.1542,0;-3.2216,4.9003,0;-8.4856,4.8964,0;-8.4863,7.4989,0;-6.9781,4.4611,0;.868,2.0138,0;-2.4656,3.5991,0;-.4337,1.2545,0;2.8483,-.788,0;-4.7271,5.7648,0;.8677,-.9978,0;3.7858,.5023,0;-6.7866,-.2708,0;-5.9211,-.7717,0;-6.6042,-.954,0;-5.785,1.4603,0;-4.9194,.9594,0;3.4783,2.1135,0;2.5273,2.4225,0;-5.4202,.0939,0;-6.2858,.5947,0;-2.3494,.9296,0;-2.8482,.0629,0;-1.9814,-.4359,0;-1.4827,.4309,0;-3.7149,.5616,0;-3.8989,1.2444,0;2.7972,4.4377,0;
Duplicates	DB04689
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04689.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04689.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04689.sdf