CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100336_p0 (358)

Formula C₃₄H₄₈N₂O₃

MW 532.76

InChIKey IMCPBPJBIKCDDJ-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 5.635

PSA 64.01

MR 167.253

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.27203

PM7_Total_Energy_ev -6083.57468

PM7_Electronic_Energy_ev -61507.26706

PM7_Dipole_Debye 4.00144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 595.49

PM7_COSMO_Volue_cubic_ang 705.92

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -4.2325

PM7_Electronigativity_ev 4.2325

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 2.07843789882817

OPENEYE_Name 2-[4-[3-[1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-hydroxy-4-piperidyl]propyl]phenyl]acetic acid

SMILES c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccc(cc4)CC(=O)O)O)CC5CCCCC5

Canonical_SMILES OC(=O)Cc1ccc(cc1)CCC[C@]1(O)CCN(CC1)C[C@H]1CN(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)/f/h37H

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)/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:14,1,15,16,2,3,34,17,18,30,4,5,8,9,6,7,33,19,20,21,22,29,31,32,24,23,12,11,26,10,27,25,13,28,35,36,38,37,39/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;/rC:-1.7388,9.1752,0;-.744,9.0734,0;-2.3291,8.3679,0;-.3352,8.1551,0;-1.9203,7.4496,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-.9214,7.3385,0;4.3405,-5.183,0;3.0497,-3.6417,0;5.6246,-6.7163,0;5.8678,5.2116,0;5.0219,4.6782,0;5.8346,6.2111,0;4.1338,5.1491,0;4.9465,6.6819,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;4.0916,6.1533,0;0,4.7604,0;;4.9825,-5.9496,0;2.4077,-2.875,0;2.381,5.7841,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;1.4035,5.5731,0;5.2817,-7.6557,0;6.6096,-6.5436,0;-1.1236,-1.3417,0;-1.9421,9.632,0;-.4506,9.4783,0;-2.8262,8.421,0;.1622,8.1042,0;-2.2155,7.046,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;6.3568,5.3156,0;6.0561,4.7484,0;5.3576,4.3077,0;4.7149,4.2835,0;5.989,6.6866,0;6.3297,6.1411,0;3.9807,4.6731,0;3.6383,5.2161,0;4.613,7.0544,0;5.2546,7.0757,0;-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;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;3.9046,6.6171,0;-.4972,4.7077,0;5.3659,-5.6286,0;4.5992,-6.2707,0;2.0243,-3.196,0;2.791,-2.554,0;2.4865,5.2954,0;2.2755,6.2729,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;6.9306,-6.9269,0;-.9521,-1.8113,0;

Duplicates CHEMBL100336_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p0.sdf

Formula	C₃₄H₄₈N₂O₃
MW	532.76
InChIKey	IMCPBPJBIKCDDJ-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	5.635
PSA	64.01
MR	167.253
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.27203
PM7_Total_Energy_ev	-6083.57468
PM7_Electronic_Energy_ev	-61507.26706
PM7_Dipole_Debye	4.00144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	595.49
PM7_COSMO_Volue_cubic_ang	705.92
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-4.2325
PM7_Electronigativity_ev	4.2325
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	2.07843789882817
OPENEYE_Name	2-[4-[3-[1-[[(1~{S},3~{S},4~{S})-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-hydroxy-4-piperidyl]propyl]phenyl]acetic acid
SMILES	c1ccc(cc1)C2CN(CC2CN3CCC(CC3)(CCCc4ccc(cc4)CC(=O)O)O)CC5CCCCC5
Canonical_SMILES	OC(=O)Cc1ccc(cc1)CCC[C@]1(O)CCN(CC1)C[C@H]1CN(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)/f/h37H
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)/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:14,1,15,16,2,3,34,17,18,30,4,5,8,9,6,7,33,19,20,21,22,29,31,32,24,23,12,11,26,10,27,25,13,28,35,36,38,37,39/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;/rC:-1.7388,9.1752,0;-.744,9.0734,0;-2.3291,8.3679,0;-.3352,8.1551,0;-1.9203,7.4496,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-.9214,7.3385,0;4.3405,-5.183,0;3.0497,-3.6417,0;5.6246,-6.7163,0;5.8678,5.2116,0;5.0219,4.6782,0;5.8346,6.2111,0;4.1338,5.1491,0;4.9465,6.6819,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6567,6.2388,0;.996,4.6549,0;-.2098,5.7397,0;4.0916,6.1533,0;0,4.7604,0;;4.9825,-5.9496,0;2.4077,-2.875,0;2.381,5.7841,0;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;1.4035,5.5731,0;5.2817,-7.6557,0;6.6096,-6.5436,0;-1.1236,-1.3417,0;-1.9421,9.632,0;-.4506,9.4783,0;-2.8262,8.421,0;.1622,8.1042,0;-2.2155,7.046,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;6.3568,5.3156,0;6.0561,4.7484,0;5.3576,4.3077,0;4.7149,4.2835,0;5.989,6.6866,0;6.3297,6.1411,0;3.9807,4.6731,0;3.6383,5.2161,0;4.613,7.0544,0;5.2546,7.0757,0;-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;.3624,6.643,0;1.0272,6.5745,0;1.4716,4.5007,0;.892,4.1658,0;-.6852,5.5848,0;3.9046,6.6171,0;-.4972,4.7077,0;5.3659,-5.6286,0;4.5992,-6.2707,0;2.0243,-3.196,0;2.791,-2.554,0;2.4865,5.2954,0;2.2755,6.2729,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;6.9306,-6.9269,0;-.9521,-1.8113,0;
Duplicates	CHEMBL100336_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100336_p0.sdf