CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183900_s0 (98646)

Formula C₃₄H₄₅NO₈

MW 595.73

InChIKey HRJWSEPIRZRGCL-OAQQTQTRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.5

logP 6.6688

PSA 131.39

MR 164.216

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.07932

PM7_Total_Energy_ev -7333.9937

PM7_Electronic_Energy_ev -71917.3534

PM7_Dipole_Debye 7.73645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 609.04

PM7_COSMO_Volue_cubic_ang 751.74

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.808491095066185

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

SMILES c1cc(c(cc1C(=O)O)C(=O)NC2CCCC(C2)C(=O)O)OCCCc3ccc(cc3)OCCCCOC4CCCCC4

Canonical_SMILES OC(=O)[C@H]1CCC[C@H](C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOC1CCCCC1)C(=O)O

InChI 1/C34H45NO8/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/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)/f/h35,37,39H

InChI_3D 1S/C34H45NO8/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/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)/t25-,27+/m0/s1

AuxInfo 1/1/N:16,17,18,31,30,19,29,28,20,21,22,23,2,3,1,5,6,4,34,33,32,24,7,10,25,8,26,27,11,9,12,13,15,14,35,36,38,40,37,39,43,41,42/E:(2,3)(11,12)(13,14)(16,17)(37,38)(39,40)/F:16,17,18,31,30,19,29,28,20,21,22,23,2,3,1,5,6,4,34,33,32,24,7,10,25,8,26,27,11,9,12,13,15,14,35,36,40,38,39,37,43,41,42/E:(2,3)(11,12)(13,14)(16,17)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s7;s2d3;s5d6;s4d9;s9;s8;;;s16;s16;;s19;s19;s17;s18;;s15s20s24;s21s24;s22s23;s10;s28;;s30;s29;s30;s31;s13s26;d13;d14;d15;s14;s15;s11s33;s12s32;s27s34;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;s40;/rC:-.8675,.4975,0;-4.3287,4.5079,0;-3.4612,6.0104,0;-.8675,1.5027,0;-5.1992,5.0105,0;-4.3317,6.513,0;.8675,.4975,0;;.8675,1.5027,0;-3.4641,5.0104,0;-5.2052,6.0156,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;6.1053,4.1193,0;-13.896,3.4936,0;-13.2539,4.2603,0;-13.5586,2.5522,0;2.96,5.5893,0;3.9455,5.7591,0;2.6153,4.6451,0;-12.2643,4.0838,0;-12.569,2.3757,0;4.2451,4.0501,0;4.5898,4.9943,0;3.2561,3.8707,0;-11.9169,3.1406,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-7.8032,5.5156,0;-8.6693,5.0156,0;-.866,3.5104,0;-6.9372,6.0156,0;-9.5353,4.5156,0;1.7379,3.0001,0;2.5995,1.4976,0;-.866,-1.5,0;6.9714,4.6193,0;.866,-1.5,0;6.1053,3.1193,0;-6.0712,6.5156,0;0,3.0104,0;-10.4013,4.0156,0;-1.3001,.2469,0;-4.328,4.0079,0;-3.0278,6.2598,0;-1.3012,1.7514,0;-5.6315,4.7592,0;-4.3303,7.013,0;1.3001,.2469,0;-14.3298,3.2449,0;-14.217,3.8769,0;-13.6869,4.5103,0;-13.0825,4.7299,0;-13.56,2.0522,0;-14.0513,2.4673,0;2.9615,6.0893,0;2.4678,5.6771,0;4.3785,6.0091,0;3.7754,6.2293,0;2.183,4.8964,0;2.292,4.2636,0;-12.2643,4.5838,0;-11.7721,4.1716,0;-12.1375,2.1232,0;-12.7418,1.9065,0;4.2465,3.5501,0;4.7376,3.9637,0;4.9108,5.3776,0;3.4275,3.401,0;-11.597,2.7563,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-8.0532,5.9486,0;-7.5532,5.0826,0;-8.4193,4.5826,0;-8.9193,5.4486,0;-.616,3.9434,0;-1.116,3.0774,0;-7.1872,6.4486,0;-6.6872,5.5826,0;-9.2853,4.0826,0;-9.7853,4.9486,0;1.3057,3.2514,0;.866,-2,0;6.5383,2.8693,0;

Duplicates ChEBI183900_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183900_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183900_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183900_s0.sdf

Formula	C₃₄H₄₅NO₈
MW	595.73
InChIKey	HRJWSEPIRZRGCL-OAQQTQTRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.5
logP	6.6688
PSA	131.39
MR	164.216
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.07932
PM7_Total_Energy_ev	-7333.9937
PM7_Electronic_Energy_ev	-71917.3534
PM7_Dipole_Debye	7.73645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	609.04
PM7_COSMO_Volue_cubic_ang	751.74
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.808491095066185
OPENEYE_Name	3-[[(1~{R},3~{S})-3-carboxycyclohexyl]carbamoyl]-4-[3-[4-[4-(cyclohexoxy)butoxy]phenyl]propoxy]benzoic acid
SMILES	c1cc(c(cc1C(=O)O)C(=O)NC2CCCC(C2)C(=O)O)OCCCc3ccc(cc3)OCCCCOC4CCCCC4
Canonical_SMILES	OC(=O)[C@H]1CCC[C@H](C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOC1CCCCC1)C(=O)O
InChI	1/C34H45NO8/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/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)/f/h35,37,39H
InChI_3D	1S/C34H45NO8/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/h13-18,23,25,27-28H,1-12,19-22H2,(H,35,36)(H,37,38)(H,39,40)/t25-,27+/m0/s1
AuxInfo	1/1/N:16,17,18,31,30,19,29,28,20,21,22,23,2,3,1,5,6,4,34,33,32,24,7,10,25,8,26,27,11,9,12,13,15,14,35,36,38,40,37,39,43,41,42/E:(2,3)(11,12)(13,14)(16,17)(37,38)(39,40)/F:16,17,18,31,30,19,29,28,20,21,22,23,2,3,1,5,6,4,34,33,32,24,7,10,25,8,26,27,11,9,12,13,15,14,35,36,40,38,39,37,43,41,42/E:(2,3)(11,12)(13,14)(16,17)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s7;s2d3;s5d6;s4d9;s9;s8;;;s16;s16;;s19;s19;s17;s18;;s15s20s24;s21s24;s22s23;s10;s28;;s30;s29;s30;s31;s13s26;d13;d14;d15;s14;s15;s11s33;s12s32;s27s34;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s39;s40;/rC:-.8675,.4975,0;-4.3287,4.5079,0;-3.4612,6.0104,0;-.8675,1.5027,0;-5.1992,5.0105,0;-4.3317,6.513,0;.8675,.4975,0;;.8675,1.5027,0;-3.4641,5.0104,0;-5.2052,6.0156,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;6.1053,4.1193,0;-13.896,3.4936,0;-13.2539,4.2603,0;-13.5586,2.5522,0;2.96,5.5893,0;3.9455,5.7591,0;2.6153,4.6451,0;-12.2643,4.0838,0;-12.569,2.3757,0;4.2451,4.0501,0;4.5898,4.9943,0;3.2561,3.8707,0;-11.9169,3.1406,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-7.8032,5.5156,0;-8.6693,5.0156,0;-.866,3.5104,0;-6.9372,6.0156,0;-9.5353,4.5156,0;1.7379,3.0001,0;2.5995,1.4976,0;-.866,-1.5,0;6.9714,4.6193,0;.866,-1.5,0;6.1053,3.1193,0;-6.0712,6.5156,0;0,3.0104,0;-10.4013,4.0156,0;-1.3001,.2469,0;-4.328,4.0079,0;-3.0278,6.2598,0;-1.3012,1.7514,0;-5.6315,4.7592,0;-4.3303,7.013,0;1.3001,.2469,0;-14.3298,3.2449,0;-14.217,3.8769,0;-13.6869,4.5103,0;-13.0825,4.7299,0;-13.56,2.0522,0;-14.0513,2.4673,0;2.9615,6.0893,0;2.4678,5.6771,0;4.3785,6.0091,0;3.7754,6.2293,0;2.183,4.8964,0;2.292,4.2636,0;-12.2643,4.5838,0;-11.7721,4.1716,0;-12.1375,2.1232,0;-12.7418,1.9065,0;4.2465,3.5501,0;4.7376,3.9637,0;4.9108,5.3776,0;3.4275,3.401,0;-11.597,2.7563,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-8.0532,5.9486,0;-7.5532,5.0826,0;-8.4193,4.5826,0;-8.9193,5.4486,0;-.616,3.9434,0;-1.116,3.0774,0;-7.1872,6.4486,0;-6.6872,5.5826,0;-9.2853,4.0826,0;-9.7853,4.9486,0;1.3057,3.2514,0;.866,-2,0;6.5383,2.8693,0;
Duplicates	ChEBI183900_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183900_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183900_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183900_s0.sdf