CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00616 (676)

Formula C₂₉H₄₁NO₇

MW 515.65

InChIKey ZTWZVMIYIIVABD-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.63

logP 4.4609

PSA 111.16

MR 139.548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.15524

PM7_Total_Energy_ev -6370.0676

PM7_Electronic_Energy_ev -64772.2496

PM7_Dipole_Debye 4.33056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev 0.476

PM7_COSMO_Area_square_ang 519.17

PM7_COSMO_Volue_cubic_ang 659.24

PM7_Electron_Affinity_ev -0.476

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -4.1875

PM7_Electronigativity_ev 4.1875

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 1.8800424841856975

OPENEYE_Name 4-[[1-[(2~{S})-3-indan-5-yloxy-2-(2-methoxyethoxymethyl)-3-oxo-propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid

SMILES c1cc(cc2c1CCC2)OC(=O)C(CC3(CCCC3)C(=O)NC4CCC(CC4)C(=O)O)COCCOC

Canonical_SMILES COCCOC[C@@H](C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O

InChI 1/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/f/h30-31H

InChI_3D 1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1

AuxInfo 1/1/N:24,13,14,12,10,11,15,16,1,17,18,2,19,20,26,27,3,25,28,4,21,5,29,22,6,8,9,7,23,30,32,34,33,31,36,37,35/E:(2,3)(7,8)(10,11)(13,14)(31,32)/F:24,13,14,12,10,11,15,16,1,17,18,2,19,20,26,27,3,25,28,4,21,5,29,22,6,8,9,7,23,30,34,32,33,31,36,37,35/E:(2,3)(7,8)(10,11)(13,14)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;s5;s10s11;;s13;;;s15;s16;s13;s14;s8s15s16;s17s18;s7s19s20;;s23;;s26;;s9s25s28;s7s22;d7;d8;d9;s8;s6s9;s24s26;s27s28;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s34;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-5.388,-.1633,0;-11.1361,-1.6852,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-4.1506,2.4783,0;-3.1698,2.2751,0;-9.1653,.1757,0;-9.2838,-1.5553,0;-8.1624,.107,0;-8.2809,-1.6239,0;-4.6489,1.6097,0;-3.0617,1.2765,0;-9.7208,-.6558,0;-7.7151,-.7931,0;-3.9757,.8702,0;.4099,-6.7014,0;-3.0986,-.6441,0;-.5925,-4.9707,0;-1.0937,-4.1054,0;-2.0962,-2.3748,0;-2.5974,-1.5094,0;-6.3029,.2403,0;-5.28,-1.1574,0;-12.0499,-1.2789,0;-1.7335,-.0082,0;-11.0311,-2.6796,0;-.8653,-1.507,0;-.0913,-5.8361,0;-1.5949,-3.2401,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-3.9982,2.9545,0;-4.6081,2.6801,0;-2.6698,2.277,0;-3.1198,2.7726,0;-9.6227,.3775,0;-9.0455,.6611,0;-9.2312,-2.0525,0;-9.7644,-1.6929,0;-8.2164,.6041,0;-7.6825,.2474,0;-7.8246,-1.8284,0;-8.4021,-2.109,0;-5.0545,1.9021,0;-4.9818,1.2366,0;-2.9069,.801,0;-2.5728,1.3814,0;-10.0814,-.3094,0;-7.3556,-1.1407,0;-.0228,-6.952,0;.8426,-6.4508,0;.6605,-7.134,0;-3.5312,-.8947,0;-2.6659,-.3935,0;-1.0252,-5.2213,0;-.1599,-4.7201,0;-.6611,-3.8548,0;-1.5264,-4.356,0;-2.5288,-2.6254,0;-1.6635,-2.1242,0;-3.03,-1.76,0;-6.3569,.7374,0;-11.4355,-2.9737,0;

Duplicates DB00616

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00616.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00616.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00616.sdf

Formula	C₂₉H₄₁NO₇
MW	515.65
InChIKey	ZTWZVMIYIIVABD-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.63
logP	4.4609
PSA	111.16
MR	139.548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.15524
PM7_Total_Energy_ev	-6370.0676
PM7_Electronic_Energy_ev	-64772.2496
PM7_Dipole_Debye	4.33056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	0.476
PM7_COSMO_Area_square_ang	519.17
PM7_COSMO_Volue_cubic_ang	659.24
PM7_Electron_Affinity_ev	-0.476
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-4.1875
PM7_Electronigativity_ev	4.1875
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	1.8800424841856975
OPENEYE_Name	4-[[1-[(2~{S})-3-indan-5-yloxy-2-(2-methoxyethoxymethyl)-3-oxo-propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid
SMILES	c1cc(cc2c1CCC2)OC(=O)C(CC3(CCCC3)C(=O)NC4CCC(CC4)C(=O)O)COCCOC
Canonical_SMILES	COCCOC[C@@H](C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O
InChI	1/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/f/h30-31H
InChI_3D	1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1
AuxInfo	1/1/N:24,13,14,12,10,11,15,16,1,17,18,2,19,20,26,27,3,25,28,4,21,5,29,22,6,8,9,7,23,30,32,34,33,31,36,37,35/E:(2,3)(7,8)(10,11)(13,14)(31,32)/F:24,13,14,12,10,11,15,16,1,17,18,2,19,20,26,27,3,25,28,4,21,5,29,22,6,8,9,7,23,30,34,32,33,31,36,37,35/E:(2,3)(7,8)(10,11)(13,14)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;s5;s10s11;;s13;;;s15;s16;s13;s14;s8s15s16;s17s18;s7s19s20;;s23;;s26;;s9s25s28;s7s22;d7;d8;d9;s8;s6s9;s24s26;s27s28;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s34;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-5.388,-.1633,0;-11.1361,-1.6852,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-4.1506,2.4783,0;-3.1698,2.2751,0;-9.1653,.1757,0;-9.2838,-1.5553,0;-8.1624,.107,0;-8.2809,-1.6239,0;-4.6489,1.6097,0;-3.0617,1.2765,0;-9.7208,-.6558,0;-7.7151,-.7931,0;-3.9757,.8702,0;.4099,-6.7014,0;-3.0986,-.6441,0;-.5925,-4.9707,0;-1.0937,-4.1054,0;-2.0962,-2.3748,0;-2.5974,-1.5094,0;-6.3029,.2403,0;-5.28,-1.1574,0;-12.0499,-1.2789,0;-1.7335,-.0082,0;-11.0311,-2.6796,0;-.8653,-1.507,0;-.0913,-5.8361,0;-1.5949,-3.2401,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-3.9982,2.9545,0;-4.6081,2.6801,0;-2.6698,2.277,0;-3.1198,2.7726,0;-9.6227,.3775,0;-9.0455,.6611,0;-9.2312,-2.0525,0;-9.7644,-1.6929,0;-8.2164,.6041,0;-7.6825,.2474,0;-7.8246,-1.8284,0;-8.4021,-2.109,0;-5.0545,1.9021,0;-4.9818,1.2366,0;-2.9069,.801,0;-2.5728,1.3814,0;-10.0814,-.3094,0;-7.3556,-1.1407,0;-.0228,-6.952,0;.8426,-6.4508,0;.6605,-7.134,0;-3.5312,-.8947,0;-2.6659,-.3935,0;-1.0252,-5.2213,0;-.1599,-4.7201,0;-.6611,-3.8548,0;-1.5264,-4.356,0;-2.5288,-2.6254,0;-1.6635,-2.1242,0;-3.03,-1.76,0;-6.3569,.7374,0;-11.4355,-2.9737,0;
Duplicates	DB00616
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00616.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00616.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00616.sdf