CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101889_t0 (2032)

Formula C₃₁H₂₃N₃O₂

MW 469.54

InChIKey OLCYWDOABCSFNC-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 7.103

PSA 59.91

MR 141.659

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.80982

PM7_Total_Energy_ev -5264.77525

PM7_Electronic_Energy_ev -50333.01294

PM7_Dipole_Debye 5.57977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 439.29

PM7_COSMO_Volue_cubic_ang 574.21

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 2.614040061633282

OPENEYE_Name [1-(1~{H}-imidazol-4-ylmethyl)-4-(1-naphthyl)pyrrol-3-yl]-(4-phenoxyphenyl)methanone

SMILES c1ccc(cc1)Oc2ccc(cc2)C(=O)c3cn(cc3c4cccc5c4cccc5)Cc6c[nH]cn6

Canonical_SMILES O=C(c1cn(cc1c1cccc2c1cccc2)Cc1nc[nH]c1)c1ccc(cc1)Oc1ccccc1

InChI 1/C31H23N3O2/c35-31(23-13-15-26(16-14-23)36-25-9-2-1-3-10-25)30-20-34(18-24-17-32-21-33-24)19-29(30)28-12-6-8-22-7-4-5-11-27(22)28/h1-17,19-21H,18H2,(H,32,33)/f/h32H

InChI_3D 1S/C31H23N3O2/c35-31(23-13-15-26(16-14-23)36-25-9-2-1-3-10-25)30-20-34(18-24-17-32-21-33-24)19-29(30)28-12-6-8-22-7-4-5-11-27(22)28/h1-17,19-21H,18H2,(H,32,33)

AuxInfo 1/1/N:1,4,5,2,3,6,7,9,13,14,8,10,11,12,15,16,19,31,17,18,20,21,25,29,27,28,22,23,24,26,30,33,32,34,35,36/E:(2,3)(9,10)(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;;;s4;d5;d11;s12;;;;;d7s9;d8s21;d10s22;d17s23;s11d12;d18s24;d13s14;s15d16;d19;s25s26;s29;d20s29;s19s20;s17s18s31;d30;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s31;s33;/rC:7.7839,-3.4402,0;-4.0226,-1.0971,0;-3.4282,-.2859,0;6.7895,-3.5464,0;8.1944,-2.5283,0;-1.2183,-3.149,0;-3.6167,-2.0116,0;-2.428,-.3892,0;-2.2171,-3.0384,0;-.625,-2.3369,0;2.9882,.2079,0;3.1674,-1.5178,0;6.1996,-2.7325,0;7.6045,-1.7144,0;3.988,.3117,0;4.1673,-1.414,0;-.3065,.9518,0;1.3133,.9518,0;-.3114,4.1302,0;.9961,5.086,0;-2.6214,-2.1237,0;-2.028,-1.3117,0;-1.0305,-1.4144,0;;2.583,-.7064,0;1.0015,0,0;6.6042,-1.8124,0;4.5826,-.4987,0;.4977,3.5426,0;1.5883,-.8097,0;.4993,2.5426,0;1.3062,4.1335,0;-.0083,5.0835,0;.5008,1.5426,0;1.1805,-1.7228,0;5.5772,-.3953,0;8.0773,-3.8451,0;-4.5197,-1.0436,0;-3.6311,.1711,0;6.5862,-4.0033,0;8.6918,-2.4774,0;-1.0168,-3.6066,0;-3.9123,-2.4148,0;-2.1325,.0142,0;-2.5126,-3.4417,0;-.1279,-2.391,0;2.6942,.6123,0;2.9628,-1.9741,0;5.7025,-2.7856,0;7.8098,-1.2585,0;4.1905,.7689,0;4.4595,-1.8197,0;-.7821,1.1061,0;1.789,1.1056,0;-.7864,3.9742,0;1.2894,5.4909,0;.9993,2.5434,0;-.0007,2.5418,0;-.304,5.4867,0;

Duplicates CHEMBL101889_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101889_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101889_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101889_t0.sdf

Formula	C₃₁H₂₃N₃O₂
MW	469.54
InChIKey	OLCYWDOABCSFNC-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	7.103
PSA	59.91
MR	141.659
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.80982
PM7_Total_Energy_ev	-5264.77525
PM7_Electronic_Energy_ev	-50333.01294
PM7_Dipole_Debye	5.57977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	439.29
PM7_COSMO_Volue_cubic_ang	574.21
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	2.614040061633282
OPENEYE_Name	[1-(1~{H}-imidazol-4-ylmethyl)-4-(1-naphthyl)pyrrol-3-yl]-(4-phenoxyphenyl)methanone
SMILES	c1ccc(cc1)Oc2ccc(cc2)C(=O)c3cn(cc3c4cccc5c4cccc5)Cc6c[nH]cn6
Canonical_SMILES	O=C(c1cn(cc1c1cccc2c1cccc2)Cc1nc[nH]c1)c1ccc(cc1)Oc1ccccc1
InChI	1/C31H23N3O2/c35-31(23-13-15-26(16-14-23)36-25-9-2-1-3-10-25)30-20-34(18-24-17-32-21-33-24)19-29(30)28-12-6-8-22-7-4-5-11-27(22)28/h1-17,19-21H,18H2,(H,32,33)/f/h32H
InChI_3D	1S/C31H23N3O2/c35-31(23-13-15-26(16-14-23)36-25-9-2-1-3-10-25)30-20-34(18-24-17-32-21-33-24)19-29(30)28-12-6-8-22-7-4-5-11-27(22)28/h1-17,19-21H,18H2,(H,32,33)
AuxInfo	1/1/N:1,4,5,2,3,6,7,9,13,14,8,10,11,12,15,16,19,31,17,18,20,21,25,29,27,28,22,23,24,26,30,33,32,34,35,36/E:(2,3)(9,10)(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;;;s4;d5;d11;s12;;;;;d7s9;d8s21;d10s22;d17s23;s11d12;d18s24;d13s14;s15d16;d19;s25s26;s29;d20s29;s19s20;s17s18s31;d30;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s31;s33;/rC:7.7839,-3.4402,0;-4.0226,-1.0971,0;-3.4282,-.2859,0;6.7895,-3.5464,0;8.1944,-2.5283,0;-1.2183,-3.149,0;-3.6167,-2.0116,0;-2.428,-.3892,0;-2.2171,-3.0384,0;-.625,-2.3369,0;2.9882,.2079,0;3.1674,-1.5178,0;6.1996,-2.7325,0;7.6045,-1.7144,0;3.988,.3117,0;4.1673,-1.414,0;-.3065,.9518,0;1.3133,.9518,0;-.3114,4.1302,0;.9961,5.086,0;-2.6214,-2.1237,0;-2.028,-1.3117,0;-1.0305,-1.4144,0;;2.583,-.7064,0;1.0015,0,0;6.6042,-1.8124,0;4.5826,-.4987,0;.4977,3.5426,0;1.5883,-.8097,0;.4993,2.5426,0;1.3062,4.1335,0;-.0083,5.0835,0;.5008,1.5426,0;1.1805,-1.7228,0;5.5772,-.3953,0;8.0773,-3.8451,0;-4.5197,-1.0436,0;-3.6311,.1711,0;6.5862,-4.0033,0;8.6918,-2.4774,0;-1.0168,-3.6066,0;-3.9123,-2.4148,0;-2.1325,.0142,0;-2.5126,-3.4417,0;-.1279,-2.391,0;2.6942,.6123,0;2.9628,-1.9741,0;5.7025,-2.7856,0;7.8098,-1.2585,0;4.1905,.7689,0;4.4595,-1.8197,0;-.7821,1.1061,0;1.789,1.1056,0;-.7864,3.9742,0;1.2894,5.4909,0;.9993,2.5434,0;-.0007,2.5418,0;-.304,5.4867,0;
Duplicates	CHEMBL101889_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101889_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101889_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101889_t0.sdf