CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188313_s0_p7 (2530283)

Formula C₂₇H₃₅NO₃

MW 421.58

InChIKey ZCBVSUBUXNYHDC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 70

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.24

logP 4.561

PSA 63.14

MR 126.12

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.61726

PM7_Total_Energy_ev -4860.74675

PM7_Electronic_Energy_ev -49203.67795

PM7_Dipole_Debye 6.82667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 392.49

PM7_COSMO_Volue_cubic_ang 542.56

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -4.392

PM7_Electronigativity_ev 4.392

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 2.297482610767032

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

SMILES c1cc(ccc1C[NH2+]C2CC3CCC2(C3(C)C)C)COc4ccc(cc4)CCC(=O)[O-]

Canonical_SMILES OC(=O)CCc1ccc(cc1)OCc1ccc(cc1)C[NH2+][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/h28H

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)/p+1/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:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-5.7864,-.5818,0;-6.091,1.1262,0;-6.776,-.7583,0;-7.0806,.9497,0;-10.3526,2.1361,0;-11.6795,1.0183,0;-9.705,1.3674,0;-11.0319,.2495,0;-11.3366,1.9577,0;-5.4489,.3596,0;-7.4281,.0066,0;-10.0413,.4202,0;-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;-11.9809,2.7224,0;-4.4645,.5351,0;-8.4126,-.169,0;-12.6252,3.4872,0;-3.48,.7107,0;-12.9293,5.1924,0;-14.254,4.0764,0;-9.397,-.3446,0;-5.4637,-.9637,0;-5.9203,1.5962,0;-6.9447,-1.229,0;-7.4016,1.3331,0;-10.1832,2.6065,0;-12.1719,.9312,0;-9.213,1.4566,0;-11.2034,-.2202,0;.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;-12.3633,2.4003,0;-11.5985,3.0446,0;-4.5523,1.0274,0;-4.3767,.0429,0;-8.3248,-.6613,0;-8.5004,.3232,0;-12.2428,3.8094,0;-13.0076,3.1651,0;-3.3922,.2185,0;-3.5678,1.203,0;

Duplicates CHEMBL5188313_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p7.sdf

Formula	C₂₇H₃₅NO₃
MW	421.58
InChIKey	ZCBVSUBUXNYHDC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	70
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.24
logP	4.561
PSA	63.14
MR	126.12
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.61726
PM7_Total_Energy_ev	-4860.74675
PM7_Electronic_Energy_ev	-49203.67795
PM7_Dipole_Debye	6.82667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	392.49
PM7_COSMO_Volue_cubic_ang	542.56
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-4.392
PM7_Electronigativity_ev	4.392
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	2.297482610767032
OPENEYE_Name	3-[4-[[4-[[[(1~{R},2~{R},4~{R})-1,7,7-trimethylnorbornan-2-yl]ammonio]methyl]phenyl]methoxy]phenyl]propanoate
SMILES	c1cc(ccc1C[NH2+]C2CC3CCC2(C3(C)C)C)COc4ccc(cc4)CCC(=O)[O-]
Canonical_SMILES	OC(=O)CCc1ccc(cc1)OCc1ccc(cc1)C[NH2+][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/h28H
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)/p+1/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:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-5.7864,-.5818,0;-6.091,1.1262,0;-6.776,-.7583,0;-7.0806,.9497,0;-10.3526,2.1361,0;-11.6795,1.0183,0;-9.705,1.3674,0;-11.0319,.2495,0;-11.3366,1.9577,0;-5.4489,.3596,0;-7.4281,.0066,0;-10.0413,.4202,0;-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;-11.9809,2.7224,0;-4.4645,.5351,0;-8.4126,-.169,0;-12.6252,3.4872,0;-3.48,.7107,0;-12.9293,5.1924,0;-14.254,4.0764,0;-9.397,-.3446,0;-5.4637,-.9637,0;-5.9203,1.5962,0;-6.9447,-1.229,0;-7.4016,1.3331,0;-10.1832,2.6065,0;-12.1719,.9312,0;-9.213,1.4566,0;-11.2034,-.2202,0;.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;-12.3633,2.4003,0;-11.5985,3.0446,0;-4.5523,1.0274,0;-4.3767,.0429,0;-8.3248,-.6613,0;-8.5004,.3232,0;-12.2428,3.8094,0;-13.0076,3.1651,0;-3.3922,.2185,0;-3.5678,1.203,0;
Duplicates	CHEMBL5188313_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188313_s0_p7.sdf