CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100336_p7 (359)

Formula C₃₄H₄₉N₂O₃

MW 533.77

InChIKey IMCPBPJBIKCDDJ-BILUNXKXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 13

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 2

XLogP3 0

XLogP 6.39

logP 6.0634

PSA 66.41

MR 169.178

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.36426

PM7_Total_Energy_ev -6091.34642

PM7_Electronic_Energy_ev -71443.49736

PM7_Dipole_Debye 8.69049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.104

PM7_LUMO_Energy_ev -2.597

PM7_COSMO_Area_square_ang 506.17

PM7_COSMO_Volue_cubic_ang 695.41

PM7_Electron_Affinity_ev 2.597

PM7_Ionization_Energy_ev 11.104

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -6.8505

PM7_Electronigativity_ev 6.8505

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 5.516556982485012

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

SMILES c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccc(cc4)CC(=O)[O-])O)CC5CCCCC5

Canonical_SMILES OC(=O)Cc1ccc(cc1)CCC[C@]1(O)CC[N@H+](CC1)C[C@H]1C[N@H+](C[C@@H]1c1ccccc1)CC1CCCCC1

InChI 1/C34H48N2O3/c37-33(38)22-28-15-13-27(14-16-28)10-7-17-34(39)18-20-35(21-19-34)24-31-25-36(23-29-8-3-1-4-9-29)26-32(31)30-11-5-2-6-12-30/h2,5-6,11-16,29,31-32,39H,1,3-4,7-10,17-26H2,(H,37,38)/p+1/fC34H49N2O3/h35-36H/q+1

InChI_3D 1S/C34H48N2O3/c37-33(38)22-28-15-13-27(14-16-28)10-7-17-34(39)18-20-35(21-19-34)24-31-25-36(23-29-8-3-1-4-9-29)26-32(31)30-11-5-2-6-12-30/h2,5-6,11-16,29,31-32,39H,1,3-4,7-10,17-26H2,(H,37,38)/p+2/t31-,32+/m0/s1

AuxInfo 1/1/N:14,1,15,16,2,3,34,17,18,30,4,5,8,9,6,7,33,19,20,21,22,29,31,32,24,23,12,11,26,10,27,25,13,28,35,36,37,38,39/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)(37,38)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s14;s15;s16;;;s19;s20;;;s10s23;s17s18;s24s25;s19s20;s11s13;s12;s26;s27;s28;s30s33;s21s22s32;s23s24s31;d13;s13;s28;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;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s35;s36;/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;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-4.6207,6.0652,0;4.3405,-5.183,0;3.0497,-3.6417,0;5.6246,-6.7163,0;-.794,11.3339,0;-.3811,10.423,0;-1.7886,11.4375,0;-.9689,9.6076,0;-2.3764,10.6221,0;-.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;;4.9825,-5.9496,0;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;0,2.0104,0;-1.7053,6.2129,0;5.2817,-7.6557,0;6.6096,-6.5436,0;-1.1236,-1.3417,0;-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;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-.8303,11.8325,0;-.3094,11.4571,0;.0318,10.705,0;-.0321,10.065,0;-2.2386,11.6554,0;-1.6517,11.9184,0;-.5183,9.391,0;-1.103,9.1259,0;-2.791,10.3425,0;-2.7244,10.9811,0;-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;-2.4544,9.5811,0;-2.6014,4.3265,0;5.3659,-5.6286,0;4.5992,-6.2707,0;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;.3221,2.3928,0;-1.2133,6.302,0;

Duplicates CHEMBL100336_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p7.sdf

Formula	C₃₄H₄₉N₂O₃
MW	533.77
InChIKey	IMCPBPJBIKCDDJ-BILUNXKXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	13
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	2
XLogP3	0
XLogP	6.39
logP	6.0634
PSA	66.41
MR	169.178
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.36426
PM7_Total_Energy_ev	-6091.34642
PM7_Electronic_Energy_ev	-71443.49736
PM7_Dipole_Debye	8.69049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.104
PM7_LUMO_Energy_ev	-2.597
PM7_COSMO_Area_square_ang	506.17
PM7_COSMO_Volue_cubic_ang	695.41
PM7_Electron_Affinity_ev	2.597
PM7_Ionization_Energy_ev	11.104
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-6.8505
PM7_Electronigativity_ev	6.8505
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	5.516556982485012
OPENEYE_Name	2-[4-[3-[1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-1-ium-3-yl]methyl]-4-hydroxy-piperidin-1-ium-4-yl]propyl]phenyl]acetate
SMILES	c1ccc(cc1)C2C[NH+](CC2C[NH+]3CCC(CC3)(CCCc4ccc(cc4)CC(=O)[O-])O)CC5CCCCC5
Canonical_SMILES	OC(=O)Cc1ccc(cc1)CCC[C@]1(O)CC[N@H+](CC1)C[C@H]1C[N@H+](C[C@@H]1c1ccccc1)CC1CCCCC1
InChI	1/C34H48N2O3/c37-33(38)22-28-15-13-27(14-16-28)10-7-17-34(39)18-20-35(21-19-34)24-31-25-36(23-29-8-3-1-4-9-29)26-32(31)30-11-5-2-6-12-30/h2,5-6,11-16,29,31-32,39H,1,3-4,7-10,17-26H2,(H,37,38)/p+1/fC34H49N2O3/h35-36H/q+1
InChI_3D	1S/C34H48N2O3/c37-33(38)22-28-15-13-27(14-16-28)10-7-17-34(39)18-20-35(21-19-34)24-31-25-36(23-29-8-3-1-4-9-29)26-32(31)30-11-5-2-6-12-30/h2,5-6,11-16,29,31-32,39H,1,3-4,7-10,17-26H2,(H,37,38)/p+2/t31-,32+/m0/s1
AuxInfo	1/1/N:14,1,15,16,2,3,34,17,18,30,4,5,8,9,6,7,33,19,20,21,22,29,31,32,24,23,12,11,26,10,27,25,13,28,35,36,37,38,39/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)(37,38)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;s14;s15;s16;;;s19;s20;;;s10s23;s17s18;s24s25;s19s20;s11s13;s12;s26;s27;s28;s30s33;s21s22s32;s23s24s31;d13;s13;s28;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;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s35;s36;/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;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-4.6207,6.0652,0;4.3405,-5.183,0;3.0497,-3.6417,0;5.6246,-6.7163,0;-.794,11.3339,0;-.3811,10.423,0;-1.7886,11.4375,0;-.9689,9.6076,0;-2.3764,10.6221,0;-.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;;4.9825,-5.9496,0;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;0,2.0104,0;-1.7053,6.2129,0;5.2817,-7.6557,0;6.6096,-6.5436,0;-1.1236,-1.3417,0;-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;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-.8303,11.8325,0;-.3094,11.4571,0;.0318,10.705,0;-.0321,10.065,0;-2.2386,11.6554,0;-1.6517,11.9184,0;-.5183,9.391,0;-1.103,9.1259,0;-2.791,10.3425,0;-2.7244,10.9811,0;-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;-2.4544,9.5811,0;-2.6014,4.3265,0;5.3659,-5.6286,0;4.5992,-6.2707,0;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;.3221,2.3928,0;-1.2133,6.302,0;
Duplicates	CHEMBL100336_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p7.sdf