CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103782_p7 (3893)

Formula C₃₀H₄₀FN₂O₂

MW 479.66

InChIKey VOLDNXUFIUKWPL-LVFFASBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 6.0584

PSA 46.18

MR 148.549

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.17148

PM7_Total_Energy_ev -5646.21791

PM7_Electronic_Energy_ev -56043.94591

PM7_Dipole_Debye 19.35619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.967

PM7_LUMO_Energy_ev -4.152

PM7_COSMO_Area_square_ang 478.27

PM7_COSMO_Volue_cubic_ang 615.02

PM7_Electron_Affinity_ev 4.152

PM7_Ionization_Energy_ev 10.967

PM7_Energy_Gap_ev 6.815

PM7_Global_Hardness_ev 3.4075

PM7_Global_Softness_ev 0.293470286133529

PM7_Chemical_Potential_ev -7.5595

PM7_Electronigativity_ev 7.5595

PM7_Back_Donation_Energy_ev -0.851875

PM7_Electrophilicity_ev 8.385332391782832

OPENEYE_Name (2~{R})-2-cyclohexyl-2-[(1~{S},3~{S},4~{S})-3-[[4-(4-fluorophenyl)piperidin-1-ium-1-yl]methyl]-4-phenyl-pyrrolidin-1-ium-1-yl]acetate

SMILES c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)c4ccc(cc4)F)C(C(=O)[O-])C5CCCCC5

Canonical_SMILES OC(=O)[C@H]([N@@H+]1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[C@H](CC1)c1ccc(cc1)F)C1CCCCC1

InChI 1/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/p+1/fC30H40FN2O2/h32-33H/q+1

InChI_3D 1S/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/p+2/t26-,28+,29+/m0/s1

AuxInfo 1/1/N:1,14,2,3,15,16,4,5,17,18,6,7,8,9,19,20,21,22,29,24,23,11,25,10,27,28,12,26,30,13,35,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(34,35)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-FHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s14;s15;s16;;;s19;s20;;;s11s19s20;s10s23;s17s18;s24s26;s28;s13s27;s21s22s29;s23s24s30;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;/rC:-6.4292,6.9432,0;-5.6028,7.5063,0;-6.3606,5.9455,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-4.6207,6.0652,0;1.1236,-1.3417,0;2.4144,-2.883,0;-.8403,8.0334,0;-3.3772,11.1383,0;-3.6482,10.1757,0;-2.4095,11.3905,0;-2.9444,9.458,0;-1.7056,10.6729,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7053,6.2408,0;-1.4253,5.2482,0;;-3.0464,5.3009,0;-1.9695,9.703,0;-2.255,4.6871,0;-1.1275,3.3488,0;-1.8374,7.958,0;0,2.0104,0;-1.7053,6.2129,0;-.4071,8.9347,0;-.2763,7.2076,0;3.0564,-3.6496,0;-6.879,7.1615,0;-5.6394,8.0049,0;-6.775,5.6657,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-3.4164,11.6368,0;-3.8748,11.1872,0;-4.0988,10.3923,0;-3.9393,9.7692,0;-1.9974,11.6737,0;-2.6172,11.8453,0;-3.3573,9.1761,0;-2.7393,9.002,0;-1.2537,10.4589,0;-1.4157,11.0802,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1908,6.3604,0;-2.6382,6.7363,0;-.9622,5.4366,0;-1.1898,4.8071,0;-.321,-.3833,0;-3.3102,4.8761,0;-1.4718,9.6555,0;-2.6014,4.3265,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.336,7.9202,0;.3221,2.3928,0;-1.2133,6.302,0;

Duplicates CHEMBL103782_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p7.sdf

Formula	C₃₀H₄₀FN₂O₂
MW	479.66
InChIKey	VOLDNXUFIUKWPL-LVFFASBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	6.0584
PSA	46.18
MR	148.549
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.17148
PM7_Total_Energy_ev	-5646.21791
PM7_Electronic_Energy_ev	-56043.94591
PM7_Dipole_Debye	19.35619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.967
PM7_LUMO_Energy_ev	-4.152
PM7_COSMO_Area_square_ang	478.27
PM7_COSMO_Volue_cubic_ang	615.02
PM7_Electron_Affinity_ev	4.152
PM7_Ionization_Energy_ev	10.967
PM7_Energy_Gap_ev	6.815
PM7_Global_Hardness_ev	3.4075
PM7_Global_Softness_ev	0.293470286133529
PM7_Chemical_Potential_ev	-7.5595
PM7_Electronigativity_ev	7.5595
PM7_Back_Donation_Energy_ev	-0.851875
PM7_Electrophilicity_ev	8.385332391782832
OPENEYE_Name	(2~{R})-2-cyclohexyl-2-[(1~{S},3~{S},4~{S})-3-[[4-(4-fluorophenyl)piperidin-1-ium-1-yl]methyl]-4-phenyl-pyrrolidin-1-ium-1-yl]acetate
SMILES	c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)c4ccc(cc4)F)C(C(=O)[O-])C5CCCCC5
Canonical_SMILES	OC(=O)[C@H]([N@@H+]1C[C@@H]([C@H](C1)c1ccccc1)C[N@@H+]1CC[C@H](CC1)c1ccc(cc1)F)C1CCCCC1
InChI	1/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/p+1/fC30H40FN2O2/h32-33H/q+1
InChI_3D	1S/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/p+2/t26-,28+,29+/m0/s1
AuxInfo	1/1/N:1,14,2,3,15,16,4,5,17,18,6,7,8,9,19,20,21,22,29,24,23,11,25,10,27,28,12,26,30,13,35,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(34,35)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-FHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s14;s15;s16;;;s19;s20;;;s11s19s20;s10s23;s17s18;s24s26;s28;s13s27;s21s22s29;s23s24s30;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;/rC:-6.4292,6.9432,0;-5.6028,7.5063,0;-6.3606,5.9455,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-4.6207,6.0652,0;1.1236,-1.3417,0;2.4144,-2.883,0;-.8403,8.0334,0;-3.3772,11.1383,0;-3.6482,10.1757,0;-2.4095,11.3905,0;-2.9444,9.458,0;-1.7056,10.6729,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7053,6.2408,0;-1.4253,5.2482,0;;-3.0464,5.3009,0;-1.9695,9.703,0;-2.255,4.6871,0;-1.1275,3.3488,0;-1.8374,7.958,0;0,2.0104,0;-1.7053,6.2129,0;-.4071,8.9347,0;-.2763,7.2076,0;3.0564,-3.6496,0;-6.879,7.1615,0;-5.6394,8.0049,0;-6.775,5.6657,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-3.4164,11.6368,0;-3.8748,11.1872,0;-4.0988,10.3923,0;-3.9393,9.7692,0;-1.9974,11.6737,0;-2.6172,11.8453,0;-3.3573,9.1761,0;-2.7393,9.002,0;-1.2537,10.4589,0;-1.4157,11.0802,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1908,6.3604,0;-2.6382,6.7363,0;-.9622,5.4366,0;-1.1898,4.8071,0;-.321,-.3833,0;-3.3102,4.8761,0;-1.4718,9.6555,0;-2.6014,4.3265,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.336,7.9202,0;.3221,2.3928,0;-1.2133,6.302,0;
Duplicates	CHEMBL103782_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103782_p7.sdf