CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17101_s0 (13338)

Formula C₂₈H₃₆O₇

MW 484.59

InChIKey ZVVCSBSDFGYRCB-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.4289

PSA 91.29

MR 135.137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.85866

PM7_Total_Energy_ev -5992.1851

PM7_Electronic_Energy_ev -61341.62043

PM7_Dipole_Debye 4.77884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 442.82

PM7_COSMO_Volue_cubic_ang 612.77

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.828

PM7_Global_Hardness_ev 4.414

PM7_Global_Softness_ev 0.22655188038060717

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.1035

PM7_Electrophilicity_ev 2.4083961259628457

OPENEYE_Name (2~{S})-7-[3-(4-acetyl-3-methoxy-2-propyl-phenoxy)propoxy]-8-propyl-chromane-2-carboxylic acid

SMILES c1cc(c(c(c1C(=O)C)OC)CCC)OCCCOc2ccc3c(c2CCC)OC(CC3)C(=O)O

Canonical_SMILES CCCc1c(OCCCOc2ccc(c(c2CCC)OC)C(=O)C)ccc2c1O[C@@H](CC2)C(=O)O

InChI 1/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)/t25-/m0/s1

AuxInfo 1/1/N:19,20,18,21,24,25,26,22,23,2,15,1,4,16,3,27,28,13,6,5,7,8,10,11,17,9,12,14,29,30,32,33,34,35,31/E:(30,31)/F:19,20,18,21,24,25,26,22,23,2,15,1,4,16,3,27,28,13,6,5,7,8,10,11,17,9,12,14,29,32,30,33,34,35,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d6s7;s4d7;s3d8;d5s8;s5;;s6;s15;s14s16;s13;;;;s7;s8;s19s22;s20s23;;s26;s26;d13;d14;s9s17;s14;s12s21;s10s27;s11s28;s1;s2;s3;s4;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:-7.5788,.3555,0;.868,-.4978,0;-6.7091,-.1382,0;;-7.5832,1.3607,0;1.736,-.0012,0;.868,1.5138,0;-5.8482,1.3684,0;1.7374,1.0057,0;0,1.0057,0;-5.8438,.3632,0;-6.718,1.8722,0;-8.4529,1.8542,0;3.8219,1.9422,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-9.3152,1.3478,0;.8669,4.5138,0;-3.2524,2.8723,0;-5.862,4.126,0;.8676,2.5138,0;-4.983,1.8697,0;.8673,3.5138,0;-4.1177,2.371,0;-2.5966,.4979,0;-1.732,1.0005,0;-3.4611,-.0047,0;-8.4603,2.8542,0;4.8072,2.1132,0;2.6052,1.5109,0;3.1812,2.7099,0;-6.7258,3.6222,0;-.8675,1.5031,0;-4.3256,-.5073,0;-8.0103,.1029,0;.8677,-.9978,0;-6.7068,-.6382,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-9.062,.9167,0;-9.5684,1.779,0;-9.7464,1.0947,0;.3669,4.5136,0;1.3669,4.514,0;.8668,5.0138,0;-3.5031,3.3049,0;-3.0018,2.4396,0;-2.8198,3.1229,0;-5.6101,3.6941,0;-6.1139,4.5579,0;-5.4301,4.378,0;.3676,2.5136,0;1.3676,2.514,0;-5.2336,2.3023,0;-4.7323,1.437,0;1.3673,3.514,0;.3673,3.5136,0;-3.867,1.9383,0;-4.3683,2.8036,0;-2.3453,.0657,0;-2.8479,.9302,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.2098,-.4369,0;-3.7124,.4276,0;3.3535,3.1793,0;

Duplicates DB17101_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17101_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17101_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17101_s0.sdf

Formula	C₂₈H₃₆O₇
MW	484.59
InChIKey	ZVVCSBSDFGYRCB-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.4289
PSA	91.29
MR	135.137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.85866
PM7_Total_Energy_ev	-5992.1851
PM7_Electronic_Energy_ev	-61341.62043
PM7_Dipole_Debye	4.77884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	442.82
PM7_COSMO_Volue_cubic_ang	612.77
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.828
PM7_Global_Hardness_ev	4.414
PM7_Global_Softness_ev	0.22655188038060717
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.1035
PM7_Electrophilicity_ev	2.4083961259628457
OPENEYE_Name	(2~{S})-7-[3-(4-acetyl-3-methoxy-2-propyl-phenoxy)propoxy]-8-propyl-chromane-2-carboxylic acid
SMILES	c1cc(c(c(c1C(=O)C)OC)CCC)OCCCOc2ccc3c(c2CCC)OC(CC3)C(=O)O
Canonical_SMILES	CCCc1c(OCCCOc2ccc(c(c2CCC)OC)C(=O)C)ccc2c1O[C@@H](CC2)C(=O)O
InChI	1/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)/t25-/m0/s1
AuxInfo	1/1/N:19,20,18,21,24,25,26,22,23,2,15,1,4,16,3,27,28,13,6,5,7,8,10,11,17,9,12,14,29,30,32,33,34,35,31/E:(30,31)/F:19,20,18,21,24,25,26,22,23,2,15,1,4,16,3,27,28,13,6,5,7,8,10,11,17,9,12,14,29,32,30,33,34,35,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d6s7;s4d7;s3d8;d5s8;s5;;s6;s15;s14s16;s13;;;;s7;s8;s19s22;s20s23;;s26;s26;d13;d14;s9s17;s14;s12s21;s10s27;s11s28;s1;s2;s3;s4;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:-7.5788,.3555,0;.868,-.4978,0;-6.7091,-.1382,0;;-7.5832,1.3607,0;1.736,-.0012,0;.868,1.5138,0;-5.8482,1.3684,0;1.7374,1.0057,0;0,1.0057,0;-5.8438,.3632,0;-6.718,1.8722,0;-8.4529,1.8542,0;3.8219,1.9422,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-9.3152,1.3478,0;.8669,4.5138,0;-3.2524,2.8723,0;-5.862,4.126,0;.8676,2.5138,0;-4.983,1.8697,0;.8673,3.5138,0;-4.1177,2.371,0;-2.5966,.4979,0;-1.732,1.0005,0;-3.4611,-.0047,0;-8.4603,2.8542,0;4.8072,2.1132,0;2.6052,1.5109,0;3.1812,2.7099,0;-6.7258,3.6222,0;-.8675,1.5031,0;-4.3256,-.5073,0;-8.0103,.1029,0;.8677,-.9978,0;-6.7068,-.6382,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-9.062,.9167,0;-9.5684,1.779,0;-9.7464,1.0947,0;.3669,4.5136,0;1.3669,4.514,0;.8668,5.0138,0;-3.5031,3.3049,0;-3.0018,2.4396,0;-2.8198,3.1229,0;-5.6101,3.6941,0;-6.1139,4.5579,0;-5.4301,4.378,0;.3676,2.5136,0;1.3676,2.514,0;-5.2336,2.3023,0;-4.7323,1.437,0;1.3673,3.514,0;.3673,3.5136,0;-3.867,1.9383,0;-4.3683,2.8036,0;-2.3453,.0657,0;-2.8479,.9302,0;-1.9833,1.4328,0;-1.4807,.5682,0;-3.2098,-.4369,0;-3.7124,.4276,0;3.3535,3.1793,0;
Duplicates	DB17101_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17101_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17101_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17101_s0.sdf