CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183901_s0 (98647)

Formula C₃₄H₃₉NO₈

MW 589.68

InChIKey GKPAULTWHHPIHX-OAQQTQTRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.09

logP 6.3985

PSA 131.39

MR 162.416

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.552

PM7_Total_Energy_ev -7251.97713

PM7_Electronic_Energy_ev -69498.87167

PM7_Dipole_Debye 6.6123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 594.41

PM7_COSMO_Volue_cubic_ang 715.78

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 2.8402529890004784

OPENEYE_Name 3-[[(1~{S},3~{R})-3-carboxycyclohexyl]carbamoyl]-4-[3-[4-(4-phenoxybutoxy)phenyl]propoxy]benzoic acid

SMILES c1ccc(cc1)OCCCCOc2ccc(cc2)CCCOc3ccc(cc3C(=O)NC4CCCC(C4)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CCC[C@@H](C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOc1ccccc1)C(=O)O

InChI 1/C34H39NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h1-3,11-18,23,25,27H,4-10,19-22H2,(H,35,36)(H,37,38)(H,39,40)/f/h35,37,39H

InChI_3D 1S/C34H39NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h1-3,11-18,23,25,27H,4-10,19-22H2,(H,35,36)(H,37,38)(H,39,40)/t25-,27+/m1/s1

AuxInfo 1/1/N:1,2,3,30,31,22,29,28,23,24,7,8,5,6,4,10,11,9,33,34,32,25,12,15,26,13,27,16,17,14,18,19,21,20,35,36,38,40,37,39,41,42,43/E:(2,3)(11,12)(13,14)(16,17)(37,38)(39,40)/F:1,2,3,30,31,22,29,28,23,24,7,8,5,6,4,10,11,9,33,34,32,25,12,15,26,13,27,16,17,14,18,19,21,20,35,36,40,38,39,37,41,42,43/E:(2,3)(11,12)(13,14)(16,17)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;s4d12;s12;s5d6;d7s8;s10d11;s9d14;s14;s13;;;s22;s22;;s21s23s25;s24s25;s15;s28;;s30;s29;s30;s31;s19s27;d19;d20;d21;s20;s21;s16s33;s17s34;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7201,13.026,0;-3.4626,8.0233,0;-5.1976,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5907,12.5234,0;-3.4626,7.0181,0;-5.1976,7.0181,0;-2.5876,14.5285,0;-1.723,14.026,0;-3.4582,14.0259,0;-4.3301,8.5208,0;0,2.0104,0;-4.3301,6.5104,0;-3.4641,13.0208,0;-4.3227,14.5285,0;-.857,14.526,0;-8.3431,17.2537,0;-8.0435,13.7948,0;-8.6834,14.5634,0;-7.0534,13.9684,0;-7.353,15.6773,0;-8.3431,15.5037,0;-6.7032,14.9105,0;-4.3301,9.5208,0;-4.3301,10.5208,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-4.3301,11.5208,0;-.866,3.5104,0;-3.4641,5.0104,0;-5.1902,14.031,0;-4.3198,15.5285,0;.009,14.026,0;-9.2091,17.7537,0;-.857,15.526,0;-7.4771,17.7537,0;0,3.0104,0;-4.3301,5.5104,0;-4.3301,12.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2868,12.7766,0;-3.03,8.2739,0;-5.6303,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5892,12.0234,0;-3.0289,6.7694,0;-5.6314,6.7694,0;-2.5869,15.0285,0;-8.4773,13.5461,0;-7.8735,13.3246,0;-9.1164,14.8134,0;-9.0055,14.181,0;-7.0549,13.4684,0;-6.5615,13.8791,0;-6.9208,15.9286,0;-7.5245,16.147,0;-8.8356,15.5901,0;-6.3822,15.2938,0;-4.8301,9.5208,0;-3.8301,9.5208,0;-4.8301,10.5208,0;-3.8301,10.5208,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-4.8301,11.5208,0;-3.8301,11.5208,0;-.616,3.9434,0;-1.116,3.0774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-5.1917,13.531,0;-.424,15.776,0;-7.4771,18.2537,0;

Duplicates ChEBI183901_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183901_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183901_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183901_s0.sdf

Formula	C₃₄H₃₉NO₈
MW	589.68
InChIKey	GKPAULTWHHPIHX-OAQQTQTRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.09
logP	6.3985
PSA	131.39
MR	162.416
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.552
PM7_Total_Energy_ev	-7251.97713
PM7_Electronic_Energy_ev	-69498.87167
PM7_Dipole_Debye	6.6123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	594.41
PM7_COSMO_Volue_cubic_ang	715.78
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	2.8402529890004784
OPENEYE_Name	3-[[(1~{S},3~{R})-3-carboxycyclohexyl]carbamoyl]-4-[3-[4-(4-phenoxybutoxy)phenyl]propoxy]benzoic acid
SMILES	c1ccc(cc1)OCCCCOc2ccc(cc2)CCCOc3ccc(cc3C(=O)NC4CCCC(C4)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CCC[C@@H](C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOc1ccccc1)C(=O)O
InChI	1/C34H39NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h1-3,11-18,23,25,27H,4-10,19-22H2,(H,35,36)(H,37,38)(H,39,40)/f/h35,37,39H
InChI_3D	1S/C34H39NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h1-3,11-18,23,25,27H,4-10,19-22H2,(H,35,36)(H,37,38)(H,39,40)/t25-,27+/m1/s1
AuxInfo	1/1/N:1,2,3,30,31,22,29,28,23,24,7,8,5,6,4,10,11,9,33,34,32,25,12,15,26,13,27,16,17,14,18,19,21,20,35,36,38,40,37,39,41,42,43/E:(2,3)(11,12)(13,14)(16,17)(37,38)(39,40)/F:1,2,3,30,31,22,29,28,23,24,7,8,5,6,4,10,11,9,33,34,32,25,12,15,26,13,27,16,17,14,18,19,21,20,35,36,40,38,39,37,41,42,43/E:(2,3)(11,12)(13,14)(16,17)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;s4d12;s12;s5d6;d7s8;s10d11;s9d14;s14;s13;;;s22;s22;;s21s23s25;s24s25;s15;s28;;s30;s29;s30;s31;s19s27;d19;d20;d21;s20;s21;s16s33;s17s34;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7201,13.026,0;-3.4626,8.0233,0;-5.1976,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5907,12.5234,0;-3.4626,7.0181,0;-5.1976,7.0181,0;-2.5876,14.5285,0;-1.723,14.026,0;-3.4582,14.0259,0;-4.3301,8.5208,0;0,2.0104,0;-4.3301,6.5104,0;-3.4641,13.0208,0;-4.3227,14.5285,0;-.857,14.526,0;-8.3431,17.2537,0;-8.0435,13.7948,0;-8.6834,14.5634,0;-7.0534,13.9684,0;-7.353,15.6773,0;-8.3431,15.5037,0;-6.7032,14.9105,0;-4.3301,9.5208,0;-4.3301,10.5208,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-4.3301,11.5208,0;-.866,3.5104,0;-3.4641,5.0104,0;-5.1902,14.031,0;-4.3198,15.5285,0;.009,14.026,0;-9.2091,17.7537,0;-.857,15.526,0;-7.4771,17.7537,0;0,3.0104,0;-4.3301,5.5104,0;-4.3301,12.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2868,12.7766,0;-3.03,8.2739,0;-5.6303,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5892,12.0234,0;-3.0289,6.7694,0;-5.6314,6.7694,0;-2.5869,15.0285,0;-8.4773,13.5461,0;-7.8735,13.3246,0;-9.1164,14.8134,0;-9.0055,14.181,0;-7.0549,13.4684,0;-6.5615,13.8791,0;-6.9208,15.9286,0;-7.5245,16.147,0;-8.8356,15.5901,0;-6.3822,15.2938,0;-4.8301,9.5208,0;-3.8301,9.5208,0;-4.8301,10.5208,0;-3.8301,10.5208,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-4.8301,11.5208,0;-3.8301,11.5208,0;-.616,3.9434,0;-1.116,3.0774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-5.1917,13.531,0;-.424,15.776,0;-7.4771,18.2537,0;
Duplicates	ChEBI183901_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183901_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183901_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183901_s0.sdf