CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101832 (1969)

Formula C₂₇H₂₉NO₃

MW 415.53

InChIKey HXQJFSJXDVTCRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 5.8859

PSA 38.77

MR 127.663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.75355

PM7_Total_Energy_ev -4779.30788

PM7_Electronic_Energy_ev -42438.29876

PM7_Dipole_Debye 4.18295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 454.88

PM7_COSMO_Volue_cubic_ang 523.91

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.151

PM7_Electronigativity_ev 4.151

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.085043683446273

OPENEYE_Name (4~{S},5~{S})-1,5-bis(4-methoxyphenyl)-4-(3-phenylpropyl)pyrrolidin-2-one

SMILES c1ccc(cc1)CCCC2CC(=O)N(C2c3ccc(cc3)OC)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)CC(=O)N1c1ccc(cc1)OC

InChI 1/C27H29NO3/c1-30-24-15-11-21(12-16-24)27-22(10-6-9-20-7-4-3-5-8-20)19-26(29)28(27)23-13-17-25(31-2)18-14-23/h3-5,7-8,11-18,22,27H,6,9-10,19H2,1-2H3

InChI_3D 1S/C27H29NO3/c1-30-24-15-11-21(12-16-24)27-22(10-6-9-20-7-4-3-5-8-20)19-26(29)28(27)23-13-17-25(31-2)18-14-23/h3-5,7-8,11-18,22,27H,6,9-10,19H2,1-2H3/t22-,27+/m0/s1

AuxInfo 1/0/N:23,24,1,2,3,27,6,7,25,26,4,5,8,9,10,11,12,13,20,15,14,22,16,17,18,19,21,28,29,30,31/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s19;s14;s20s21;;;s15;s22;s25s26;s16s19s21;d19;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:7.6119,-1.4162,0;6.9437,-2.1602,0;7.3072,-.4637,0;2.8142,1.8133,0;1.3126,2.6824,0;5.9608,-1.9497,0;6.3243,-.2532,0;-.3701,3.7888,0;1.3649,3.7914,0;3.3178,2.6833,0;1.8161,3.5524,0;-.3717,4.794,0;1.3633,4.7966,0;1.8142,1.8173,0;5.6461,-.9951,0;.4981,3.2926,0;2.8213,3.5573,0;.4951,5.303,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;4.3222,4.4217,0;-.3733,6.8017,0;4.6683,-.7856,0;2.7127,-.3666,0;3.6905,-.5761,0;.5008,1.5426,0;-1.2577,1.2604,0;3.3222,4.4228,0;.4935,6.303,0;8.1008,-1.5209,0;7.0981,-2.6358,0;7.6429,-.0932,0;3.0632,1.3797,0;.8126,2.6822,0;5.6267,-2.3217,0;6.1719,.2231,0;-.8024,3.5375,0;1.7979,3.5415,0;3.8178,2.6813,0;1.5653,3.985,0;-.8058,5.042,0;1.7967,5.046,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;4.3217,3.9217,0;4.3227,4.9217,0;4.8222,4.4212,0;-.6226,6.3683,0;-.8067,7.051,0;-.1239,7.2351,0;4.5636,-1.2745,0;4.773,-.2967,0;2.8174,.1223,0;2.6079,-.8555,0;3.5857,-1.065,0;3.7952,-.0872,0;

Duplicates CHEMBL101832;CHEMBL318012

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101832.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101832.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101832.sdf

Formula	C₂₇H₂₉NO₃
MW	415.53
InChIKey	HXQJFSJXDVTCRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	5.8859
PSA	38.77
MR	127.663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.75355
PM7_Total_Energy_ev	-4779.30788
PM7_Electronic_Energy_ev	-42438.29876
PM7_Dipole_Debye	4.18295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	454.88
PM7_COSMO_Volue_cubic_ang	523.91
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.151
PM7_Electronigativity_ev	4.151
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.085043683446273
OPENEYE_Name	(4~{S},5~{S})-1,5-bis(4-methoxyphenyl)-4-(3-phenylpropyl)pyrrolidin-2-one
SMILES	c1ccc(cc1)CCCC2CC(=O)N(C2c3ccc(cc3)OC)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)CC(=O)N1c1ccc(cc1)OC
InChI	1/C27H29NO3/c1-30-24-15-11-21(12-16-24)27-22(10-6-9-20-7-4-3-5-8-20)19-26(29)28(27)23-13-17-25(31-2)18-14-23/h3-5,7-8,11-18,22,27H,6,9-10,19H2,1-2H3
InChI_3D	1S/C27H29NO3/c1-30-24-15-11-21(12-16-24)27-22(10-6-9-20-7-4-3-5-8-20)19-26(29)28(27)23-13-17-25(31-2)18-14-23/h3-5,7-8,11-18,22,27H,6,9-10,19H2,1-2H3/t22-,27+/m0/s1
AuxInfo	1/0/N:23,24,1,2,3,27,6,7,25,26,4,5,8,9,10,11,12,13,20,15,14,22,16,17,18,19,21,28,29,30,31/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;;s19;s14;s20s21;;;s15;s22;s25s26;s16s19s21;d19;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:7.6119,-1.4162,0;6.9437,-2.1602,0;7.3072,-.4637,0;2.8142,1.8133,0;1.3126,2.6824,0;5.9608,-1.9497,0;6.3243,-.2532,0;-.3701,3.7888,0;1.3649,3.7914,0;3.3178,2.6833,0;1.8161,3.5524,0;-.3717,4.794,0;1.3633,4.7966,0;1.8142,1.8173,0;5.6461,-.9951,0;.4981,3.2926,0;2.8213,3.5573,0;.4951,5.303,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;4.3222,4.4217,0;-.3733,6.8017,0;4.6683,-.7856,0;2.7127,-.3666,0;3.6905,-.5761,0;.5008,1.5426,0;-1.2577,1.2604,0;3.3222,4.4228,0;.4935,6.303,0;8.1008,-1.5209,0;7.0981,-2.6358,0;7.6429,-.0932,0;3.0632,1.3797,0;.8126,2.6822,0;5.6267,-2.3217,0;6.1719,.2231,0;-.8024,3.5375,0;1.7979,3.5415,0;3.8178,2.6813,0;1.5653,3.985,0;-.8058,5.042,0;1.7967,5.046,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;4.3217,3.9217,0;4.3227,4.9217,0;4.8222,4.4212,0;-.6226,6.3683,0;-.8067,7.051,0;-.1239,7.2351,0;4.5636,-1.2745,0;4.773,-.2967,0;2.8174,.1223,0;2.6079,-.8555,0;3.5857,-1.065,0;3.7952,-.0872,0;
Duplicates	CHEMBL101832;CHEMBL318012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101832.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101832.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101832.sdf