CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188843 (103126)

Formula C₂₉H₃₁NO₄

MW 457.57

InChIKey ZDRJDFICBFPYHL-MTTPVDACNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.2

logP 6.4323

PSA 75.63

MR 135.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.91347

PM7_Total_Energy_ev -5348.6108

PM7_Electronic_Energy_ev -50597.33161

PM7_Dipole_Debye 5.86868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 454.83

PM7_COSMO_Volue_cubic_ang 575.45

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.8600863137815926

OPENEYE_Name 3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxy-benzoyl]amino]benzoic acid

SMILES c1ccc(cc1)Cc2cc(ccc2NC(=O)c3ccc(c(c3)CC4CCCCC4)OC)C(=O)O

Canonical_SMILES COc1ccc(cc1CC1CCCCC1)C(=O)Nc1ccc(cc1Cc1ccccc1)C(=O)O

InChI 1/C29H31NO4/c1-34-27-15-13-22(18-25(27)17-21-10-6-3-7-11-21)28(31)30-26-14-12-23(29(32)33)19-24(26)16-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,18-19,21H,3,6-7,10-11,16-17H2,1H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C29H31NO4/c1-34-27-15-13-22(18-25(27)17-21-10-6-3-7-11-21)28(31)30-26-14-12-23(29(32)33)19-24(26)16-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,18-19,21H,3,6-7,10-11,16-17H2,1H3,(H,30,31)(H,32,33)

AuxInfo 1/1/N:27,1,21,2,3,22,23,6,7,24,25,4,5,8,9,28,29,10,11,14,26,12,13,15,16,17,18,19,20,30,31,32,33,34/E:(4,5)(6,7)(8,9)(10,11)(32,33)/F:27,1,21,2,3,22,23,6,7,24,25,4,5,8,9,28,29,10,11,14,26,12,13,15,16,17,18,19,20,30,31,33,32,34/E:(4,5)(6,7)(8,9)(10,11)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s5d10;s4d11;d6s7;s11;s10;s8d15;s9d16;s12;s13;;s21;s21;s22;s23;s24s25;;s14s15;s16s26;s17s19;d19;d20;s20;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.0089,6.0155,0;4.3346,4.5231,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.5155,0;5.2066,4.0231,0;3.4715,3.018,0;-.872,4.5104,0;3.4715,4.0181,0;-.8721,5.5105,0;0,2.0104,0;0,4.0104,0;4.3436,2.518,0;.872,4.5104,0;5.2155,3.018,0;2.604,4.5155,0;-1.7396,6.0079,0;3.0483,-1.7695,0;2.7054,-.8301,0;4.0323,-1.9479,0;3.353,-.0613,0;4.6799,-1.1792,0;4.3436,-.232,0;6.9476,3.0231,0;0,3.0104,0;4.3436,1.518,0;1.7395,4.013,0;2.6011,5.5155,0;-1.7425,7.0079,0;-2.6041,5.5053,0;6.083,2.5206,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.0111,6.5155,0;4.3324,5.0231,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2946,5.7681,0;5.6381,4.2757,0;3.0389,2.7674,0;-1.3046,4.2598,0;3.0468,-2.2695,0;2.5558,-1.8558,0;2.2723,-1.0801,0;2.3844,-.4468,0;4.4645,-2.1992,0;3.8594,-2.4171,0;2.92,.1887,0;3.5231,.4088,0;5.1144,-.9317,0;4.9998,-1.5635,0;4.8363,-.1471,0;6.6963,3.4554,0;7.1988,2.5909,0;7.3798,3.2744,0;-.5,3.0104,0;.5,3.0104,0;4.8436,1.518,0;3.8436,1.518,0;1.7409,3.513,0;-3.0378,5.7541,0;

Duplicates ChEBI188843

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188843.sdf

Formula	C₂₉H₃₁NO₄
MW	457.57
InChIKey	ZDRJDFICBFPYHL-MTTPVDACNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.2
logP	6.4323
PSA	75.63
MR	135.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.91347
PM7_Total_Energy_ev	-5348.6108
PM7_Electronic_Energy_ev	-50597.33161
PM7_Dipole_Debye	5.86868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	454.83
PM7_COSMO_Volue_cubic_ang	575.45
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.8600863137815926
OPENEYE_Name	3-benzyl-4-[[3-(cyclohexylmethyl)-4-methoxy-benzoyl]amino]benzoic acid
SMILES	c1ccc(cc1)Cc2cc(ccc2NC(=O)c3ccc(c(c3)CC4CCCCC4)OC)C(=O)O
Canonical_SMILES	COc1ccc(cc1CC1CCCCC1)C(=O)Nc1ccc(cc1Cc1ccccc1)C(=O)O
InChI	1/C29H31NO4/c1-34-27-15-13-22(18-25(27)17-21-10-6-3-7-11-21)28(31)30-26-14-12-23(29(32)33)19-24(26)16-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,18-19,21H,3,6-7,10-11,16-17H2,1H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C29H31NO4/c1-34-27-15-13-22(18-25(27)17-21-10-6-3-7-11-21)28(31)30-26-14-12-23(29(32)33)19-24(26)16-20-8-4-2-5-9-20/h2,4-5,8-9,12-15,18-19,21H,3,6-7,10-11,16-17H2,1H3,(H,30,31)(H,32,33)
AuxInfo	1/1/N:27,1,21,2,3,22,23,6,7,24,25,4,5,8,9,28,29,10,11,14,26,12,13,15,16,17,18,19,20,30,31,32,33,34/E:(4,5)(6,7)(8,9)(10,11)(32,33)/F:27,1,21,2,3,22,23,6,7,24,25,4,5,8,9,28,29,10,11,14,26,12,13,15,16,17,18,19,20,30,31,33,32,34/E:(4,5)(6,7)(8,9)(10,11)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;s5d10;s4d11;d6s7;s11;s10;s8d15;s9d16;s12;s13;;s21;s21;s22;s23;s24s25;;s14s15;s16s26;s17s19;d19;d20;s20;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.0089,6.0155,0;4.3346,4.5231,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.5155,0;5.2066,4.0231,0;3.4715,3.018,0;-.872,4.5104,0;3.4715,4.0181,0;-.8721,5.5105,0;0,2.0104,0;0,4.0104,0;4.3436,2.518,0;.872,4.5104,0;5.2155,3.018,0;2.604,4.5155,0;-1.7396,6.0079,0;3.0483,-1.7695,0;2.7054,-.8301,0;4.0323,-1.9479,0;3.353,-.0613,0;4.6799,-1.1792,0;4.3436,-.232,0;6.9476,3.0231,0;0,3.0104,0;4.3436,1.518,0;1.7395,4.013,0;2.6011,5.5155,0;-1.7425,7.0079,0;-2.6041,5.5053,0;6.083,2.5206,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.0111,6.5155,0;4.3324,5.0231,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2946,5.7681,0;5.6381,4.2757,0;3.0389,2.7674,0;-1.3046,4.2598,0;3.0468,-2.2695,0;2.5558,-1.8558,0;2.2723,-1.0801,0;2.3844,-.4468,0;4.4645,-2.1992,0;3.8594,-2.4171,0;2.92,.1887,0;3.5231,.4088,0;5.1144,-.9317,0;4.9998,-1.5635,0;4.8363,-.1471,0;6.6963,3.4554,0;7.1988,2.5909,0;7.3798,3.2744,0;-.5,3.0104,0;.5,3.0104,0;4.8436,1.518,0;3.8436,1.518,0;1.7409,3.513,0;-3.0378,5.7541,0;
Duplicates	ChEBI188843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188843.sdf