CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102674_p7 (2810)

Formula C₂₇H₃₇N₂O₃

MW 437.6

InChIKey CTJKYRODXZKJFT-ZGZDWBMTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 3.9406

PSA 66.41

MR 137.484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.18908

PM7_Total_Energy_ev -5066.8348

PM7_Electronic_Energy_ev -47024.52586

PM7_Dipole_Debye 14.75786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.337

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 482.47

PM7_COSMO_Volue_cubic_ang 568.74

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 11.337

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -7.663

PM7_Electronigativity_ev 7.663

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 7.991503674469243

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

SMILES c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4)O)CC(=O)[O-]

Canonical_SMILES OC(=O)C[N@H+]1C[C@@H]([C@H](C1)C[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)c1ccccc1

InChI 1/C27H36N2O3/c30-26(31)21-29-19-24(25(20-29)23-11-5-2-6-12-23)18-28-16-14-27(32,15-17-28)13-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,24-25,32H,7,10,13-21H2,(H,30,31)/p+1/fC27H37N2O3/h28-29H/q+1

InChI_3D 1S/C27H36N2O3/c30-26(31)21-29-19-24(25(20-29)23-11-5-2-6-12-23)18-28-16-14-27(32,15-17-28)13-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,24-25,32H,7,10,13-21H2,(H,30,31)/p+2/t24-,25+/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,27,9,10,23,7,8,26,14,15,16,17,25,19,18,24,12,11,21,20,13,22,29,28,30,31,32/E:(3,4)(5,6)(8,9)(11,12)(14,15)(16,17)(30,31)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;;s11s18;s19s20;s14s15;s12;s13;s21;s22;s23s26;s18s19s24;s16s17s25;d13;s13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s28;s29;/rC:-6.4292,6.9432,0;4.3405,-5.183,0;-5.6028,7.5063,0;-6.3606,5.9455,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-4.6207,6.0652,0;3.0497,-3.6417,0;-1.9129,8.9551,0;-.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;-2.255,4.6871,0;;2.4077,-2.875,0;-1.8374,7.958,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.7053,6.2129,0;0,2.0104,0;-1.0871,9.519,0;-2.8142,9.3883,0;-1.1236,-1.3417,0;-6.879,7.1615,0;4.6615,-5.5663,0;-5.6394,8.0049,0;-6.775,5.6657,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-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;-3.3102,4.8761,0;-2.6014,4.3265,0;2.0243,-3.196,0;2.791,-2.554,0;-1.3388,7.9957,0;-2.336,7.9202,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-.9521,-1.8113,0;-1.2133,6.302,0;.3221,2.3928,0;

Duplicates CHEMBL102674_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p7.sdf

Formula	C₂₇H₃₇N₂O₃
MW	437.6
InChIKey	CTJKYRODXZKJFT-ZGZDWBMTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	3.9406
PSA	66.41
MR	137.484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.18908
PM7_Total_Energy_ev	-5066.8348
PM7_Electronic_Energy_ev	-47024.52586
PM7_Dipole_Debye	14.75786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.337
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	482.47
PM7_COSMO_Volue_cubic_ang	568.74
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	11.337
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-7.663
PM7_Electronigativity_ev	7.663
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	7.991503674469243
OPENEYE_Name	2-[(1~{S},3~{S},4~{S})-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-ium-1-yl]methyl]-4-phenyl-pyrrolidin-1-ium-1-yl]acetate
SMILES	c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccccc4)O)CC(=O)[O-]
Canonical_SMILES	OC(=O)C[N@H+]1C[C@@H]([C@H](C1)C[N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)c1ccccc1
InChI	1/C27H36N2O3/c30-26(31)21-29-19-24(25(20-29)23-11-5-2-6-12-23)18-28-16-14-27(32,15-17-28)13-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,24-25,32H,7,10,13-21H2,(H,30,31)/p+1/fC27H37N2O3/h28-29H/q+1
InChI_3D	1S/C27H36N2O3/c30-26(31)21-29-19-24(25(20-29)23-11-5-2-6-12-23)18-28-16-14-27(32,15-17-28)13-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,24-25,32H,7,10,13-21H2,(H,30,31)/p+2/t24-,25+/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,27,9,10,23,7,8,26,14,15,16,17,25,19,18,24,12,11,21,20,13,22,29,28,30,31,32/E:(3,4)(5,6)(8,9)(11,12)(14,15)(16,17)(30,31)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;;s11s18;s19s20;s14s15;s12;s13;s21;s22;s23s26;s18s19s24;s16s17s25;d13;s13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s28;s29;/rC:-6.4292,6.9432,0;4.3405,-5.183,0;-5.6028,7.5063,0;-6.3606,5.9455,0;3.356,-5.3585,0;4.6862,-4.2446,0;-4.6986,7.0673,0;-5.4563,5.5065,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-4.6207,6.0652,0;3.0497,-3.6417,0;-1.9129,8.9551,0;-.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;-2.255,4.6871,0;;2.4077,-2.875,0;-1.8374,7.958,0;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.7053,6.2129,0;0,2.0104,0;-1.0871,9.519,0;-2.8142,9.3883,0;-1.1236,-1.3417,0;-6.879,7.1615,0;4.6615,-5.5663,0;-5.6394,8.0049,0;-6.775,5.6657,0;3.1852,-5.8285,0;5.1788,-4.1589,0;-4.2854,7.3489,0;-5.422,5.0077,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-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;-3.3102,4.8761,0;-2.6014,4.3265,0;2.0243,-3.196,0;2.791,-2.554,0;-1.3388,7.9957,0;-2.336,7.9202,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-.9521,-1.8113,0;-1.2133,6.302,0;.3221,2.3928,0;
Duplicates	CHEMBL102674_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102674_p7.sdf