CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188313_s0_p0 (2530282)

Formula C₂₇H₃₅NO₃

MW 421.58

InChIKey ZCBVSUBUXNYHDC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 5.9781

PSA 58.56

MR 124.863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.88267

PM7_Total_Energy_ev -4861.17715

PM7_Electronic_Energy_ev -41718.60259

PM7_Dipole_Debye 2.52549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 469.56

PM7_COSMO_Volue_cubic_ang 549.41

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 2.2437787285377624

OPENEYE_Name 3-[4-[[4-[[[(1~{R},2~{R},4~{R})-1,7,7-trimethylnorbornan-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid

SMILES c1cc(ccc1CNC2CC3CCC2(C3(C)C)C)COc4ccc(cc4)CCC(=O)O

Canonical_SMILES OC(=O)CCc1ccc(cc1)OCc1ccc(cc1)CN[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C

InChI 1/C27H35NO3/c1-26(2)22-14-15-27(26,3)24(16-22)28-17-20-4-6-21(7-5-20)18-31-23-11-8-19(9-12-23)10-13-25(29)30/h4-9,11-12,22,24,28H,10,13-18H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H35NO3/c1-26(2)22-14-15-27(26,3)24(16-22)28-17-20-4-6-21(7-5-20)18-31-23-11-8-19(9-12-23)10-13-25(29)30/h4-9,11-12,22,24,28H,10,13-18H2,1-3H3,(H,29,30)/t22-,24-,27+/m1/s1

AuxInfo 1/1/N:22,23,21,1,2,3,4,5,6,24,7,8,27,14,15,16,25,26,9,10,11,17,12,18,13,20,19,28,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(11,12)(29,30)/F:22,23,21,1,2,3,4,5,6,24,7,8,27,14,15,16,25,26,9,10,11,17,12,18,13,20,19,28,30,29,31/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s5d6;s1d2;s3d4;s7d8;;;s14;;s14s16;s16;s15s18;s17s19;s19;s20;s20;s9;s10;s11;s13s24;s18s25;d13;s13;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;/rC:-4.4257,3.1797,0;-5.7526,2.0618,0;-5.0733,3.9484,0;-6.4002,2.8306,0;-9.674,4.0121,0;-9.9787,5.7201,0;-8.6844,4.1886,0;-8.9891,5.8966,0;-10.3161,4.7788,0;-4.7686,2.2403,0;-6.0639,3.7778,0;-8.3369,5.1318,0;-13.2695,4.252,0;;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-11.3006,4.6032,0;-4.1243,1.4755,0;-6.7082,4.5426,0;-12.285,4.4276,0;-3.48,.7107,0;-13.6097,3.3116,0;-13.9138,5.0168,0;-7.3525,5.3073,0;-3.9333,3.2668,0;-5.922,1.5914,0;-4.9019,4.4181,0;-6.8922,2.7413,0;-9.8448,3.5422,0;-10.3014,6.1021,0;-8.3634,3.8053,0;-8.8204,6.3673,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-1.9301,1.4872,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-11.3884,5.0954,0;-11.2128,4.1109,0;-4.5067,1.1534,0;-3.7419,1.7976,0;-6.3258,4.8647,0;-7.0906,4.2204,0;-12.1972,3.9354,0;-12.3728,4.9198,0;-3.6501,.2405,0;-14.406,4.929,0;

Duplicates CHEMBL5188313_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p0.sdf

Formula	C₂₇H₃₅NO₃
MW	421.58
InChIKey	ZCBVSUBUXNYHDC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	5.9781
PSA	58.56
MR	124.863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.88267
PM7_Total_Energy_ev	-4861.17715
PM7_Electronic_Energy_ev	-41718.60259
PM7_Dipole_Debye	2.52549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	469.56
PM7_COSMO_Volue_cubic_ang	549.41
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	2.2437787285377624
OPENEYE_Name	3-[4-[[4-[[[(1~{R},2~{R},4~{R})-1,7,7-trimethylnorbornan-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILES	c1cc(ccc1CNC2CC3CCC2(C3(C)C)C)COc4ccc(cc4)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1ccc(cc1)OCc1ccc(cc1)CN[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
InChI	1/C27H35NO3/c1-26(2)22-14-15-27(26,3)24(16-22)28-17-20-4-6-21(7-5-20)18-31-23-11-8-19(9-12-23)10-13-25(29)30/h4-9,11-12,22,24,28H,10,13-18H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H35NO3/c1-26(2)22-14-15-27(26,3)24(16-22)28-17-20-4-6-21(7-5-20)18-31-23-11-8-19(9-12-23)10-13-25(29)30/h4-9,11-12,22,24,28H,10,13-18H2,1-3H3,(H,29,30)/t22-,24-,27+/m1/s1
AuxInfo	1/1/N:22,23,21,1,2,3,4,5,6,24,7,8,27,14,15,16,25,26,9,10,11,17,12,18,13,20,19,28,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(11,12)(29,30)/F:22,23,21,1,2,3,4,5,6,24,7,8,27,14,15,16,25,26,9,10,11,17,12,18,13,20,19,28,30,29,31/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s5d6;s1d2;s3d4;s7d8;;;s14;;s14s16;s16;s15s18;s17s19;s19;s20;s20;s9;s10;s11;s13s24;s18s25;d13;s13;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;/rC:-4.4257,3.1797,0;-5.7526,2.0618,0;-5.0733,3.9484,0;-6.4002,2.8306,0;-9.674,4.0121,0;-9.9787,5.7201,0;-8.6844,4.1886,0;-8.9891,5.8966,0;-10.3161,4.7788,0;-4.7686,2.2403,0;-6.0639,3.7778,0;-8.3369,5.1318,0;-13.2695,4.252,0;;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-11.3006,4.6032,0;-4.1243,1.4755,0;-6.7082,4.5426,0;-12.285,4.4276,0;-3.48,.7107,0;-13.6097,3.3116,0;-13.9138,5.0168,0;-7.3525,5.3073,0;-3.9333,3.2668,0;-5.922,1.5914,0;-4.9019,4.4181,0;-6.8922,2.7413,0;-9.8448,3.5422,0;-10.3014,6.1021,0;-8.3634,3.8053,0;-8.8204,6.3673,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-1.9301,1.4872,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-11.3884,5.0954,0;-11.2128,4.1109,0;-4.5067,1.1534,0;-3.7419,1.7976,0;-6.3258,4.8647,0;-7.0906,4.2204,0;-12.1972,3.9354,0;-12.3728,4.9198,0;-3.6501,.2405,0;-14.406,4.929,0;
Duplicates	CHEMBL5188313_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p0.sdf