CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103001 (3110)

Formula C₂₄H₂₁NO₅

MW 403.43

InChIKey ACMPQUAKYNONQE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.1055

PSA 77.88

MR 109.936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.41098

PM7_Total_Energy_ev -4892.7719

PM7_Electronic_Energy_ev -41165.87321

PM7_Dipole_Debye 4.02869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 399.8

PM7_COSMO_Volue_cubic_ang 467.77

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.3908917927688575

OPENEYE_Name (5~{S},6~{R},7~{R})-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5~{H}-cyclopenta[b]pyridine-6-carboxylic acid

SMILES c1cc2c(cc1C3c4ccc(nc4C(C3C(=O)O)c5ccc(cc5)OC)C)OCO2

Canonical_SMILES COc1ccc(cc1)[C@H]1[C@H](C(=O)O)[C@H](c2c1nc(C)cc2)c1ccc2c(c1)OCO2

InChI 1/C24H21NO5/c1-13-3-9-17-20(15-6-10-18-19(11-15)30-12-29-18)22(24(26)27)21(23(17)25-13)14-4-7-16(28-2)8-5-14/h3-11,20-22H,12H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H21NO5/c1-13-3-9-17-20(15-6-10-18-19(11-15)30-12-29-18)22(24(26)27)21(23(17)25-13)14-4-7-16(28-2)8-5-14/h3-11,20-22H,12H2,1-2H3,(H,26,27)/t20-,21-,22+/m0/s1

AuxInfo 1/1/N:23,24,8,2,3,1,6,7,4,5,9,19,17,10,11,15,12,13,14,20,21,22,16,18,25,26,29,30,27,28/E:(4,5)(7,8)(26,27)/F:23,24,8,2,3,1,6,7,4,5,9,19,17,10,11,15,12,13,14,20,21,22,16,18,25,29,26,30,27,28/E:(4,5)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;s2d3;s1d9;s4;s5;s9d13;s6d7;d12;s8;;;s11s12;s10s16;s18s20s21;s17;;s16d17;d18;s13s19;s14s19;s18;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s29;/rC:1.7887,-1.1982,0;-2.2805,2.5283,0;-.6908,3.2234,0;-2.4219,-.9884,0;2.6585,-1.7031,0;-2.6832,3.4494,0;-1.0935,4.1444,0;-3.2854,-.4841,0;.9083,-2.6947,0;-1.2864,2.42,0;.9136,-1.6941,0;-1.5493,-.492,0;2.6445,-2.7087,0;1.7683,-3.2051,0;-2.0918,4.2621,0;-1.5428,.5127,0;-3.2803,.5214,0;1.3081,1.1625,0;2.9703,-4.3053,0;-.596,-.8089,0;-.5853,.8166,0;;-4.145,1.0237,0;-3.4862,5.2895,0;-2.4118,1.0226,0;1.1066,2.142,0;3.3872,-3.3887,0;1.9696,-4.1919,0;2.2571,.8473,0;-2.4924,5.1783,0;1.7913,-.6982,0;-2.5765,2.1254,0;-.194,3.1671,0;-2.4247,-1.4884,0;3.0936,-1.4566,0;-3.1803,3.5035,0;-.7957,4.5461,0;-3.7197,-.7319,0;.4732,-2.9409,0;3.4446,-4.4636,0;2.8624,-4.7935,0;-.8024,-1.2643,0;-.1507,1.0638,0;.3694,-.337,0;-4.3961,.5913,0;-3.8939,1.456,0;-4.5774,1.2748,0;-3.5418,4.7926,0;-3.4306,5.7864,0;-3.9831,5.3451,0;2.6309,1.1794,0;

Duplicates CHEMBL103001

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103001.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103001.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103001.sdf

Formula	C₂₄H₂₁NO₅
MW	403.43
InChIKey	ACMPQUAKYNONQE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.1055
PSA	77.88
MR	109.936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.41098
PM7_Total_Energy_ev	-4892.7719
PM7_Electronic_Energy_ev	-41165.87321
PM7_Dipole_Debye	4.02869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	399.8
PM7_COSMO_Volue_cubic_ang	467.77
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.3908917927688575
OPENEYE_Name	(5~{S},6~{R},7~{R})-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-6,7-dihydro-5~{H}-cyclopenta[b]pyridine-6-carboxylic acid
SMILES	c1cc2c(cc1C3c4ccc(nc4C(C3C(=O)O)c5ccc(cc5)OC)C)OCO2
Canonical_SMILES	COc1ccc(cc1)[C@H]1[C@H](C(=O)O)[C@H](c2c1nc(C)cc2)c1ccc2c(c1)OCO2
InChI	1/C24H21NO5/c1-13-3-9-17-20(15-6-10-18-19(11-15)30-12-29-18)22(24(26)27)21(23(17)25-13)14-4-7-16(28-2)8-5-14/h3-11,20-22H,12H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H21NO5/c1-13-3-9-17-20(15-6-10-18-19(11-15)30-12-29-18)22(24(26)27)21(23(17)25-13)14-4-7-16(28-2)8-5-14/h3-11,20-22H,12H2,1-2H3,(H,26,27)/t20-,21-,22+/m0/s1
AuxInfo	1/1/N:23,24,8,2,3,1,6,7,4,5,9,19,17,10,11,15,12,13,14,20,21,22,16,18,25,26,29,30,27,28/E:(4,5)(7,8)(26,27)/F:23,24,8,2,3,1,6,7,4,5,9,19,17,10,11,15,12,13,14,20,21,22,16,18,25,29,26,30,27,28/E:(4,5)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;s2d3;s1d9;s4;s5;s9d13;s6d7;d12;s8;;;s11s12;s10s16;s18s20s21;s17;;s16d17;d18;s13s19;s14s19;s18;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s29;/rC:1.7887,-1.1982,0;-2.2805,2.5283,0;-.6908,3.2234,0;-2.4219,-.9884,0;2.6585,-1.7031,0;-2.6832,3.4494,0;-1.0935,4.1444,0;-3.2854,-.4841,0;.9083,-2.6947,0;-1.2864,2.42,0;.9136,-1.6941,0;-1.5493,-.492,0;2.6445,-2.7087,0;1.7683,-3.2051,0;-2.0918,4.2621,0;-1.5428,.5127,0;-3.2803,.5214,0;1.3081,1.1625,0;2.9703,-4.3053,0;-.596,-.8089,0;-.5853,.8166,0;;-4.145,1.0237,0;-3.4862,5.2895,0;-2.4118,1.0226,0;1.1066,2.142,0;3.3872,-3.3887,0;1.9696,-4.1919,0;2.2571,.8473,0;-2.4924,5.1783,0;1.7913,-.6982,0;-2.5765,2.1254,0;-.194,3.1671,0;-2.4247,-1.4884,0;3.0936,-1.4566,0;-3.1803,3.5035,0;-.7957,4.5461,0;-3.7197,-.7319,0;.4732,-2.9409,0;3.4446,-4.4636,0;2.8624,-4.7935,0;-.8024,-1.2643,0;-.1507,1.0638,0;.3694,-.337,0;-4.3961,.5913,0;-3.8939,1.456,0;-4.5774,1.2748,0;-3.5418,4.7926,0;-3.4306,5.7864,0;-3.9831,5.3451,0;2.6309,1.1794,0;
Duplicates	CHEMBL103001
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103001.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103001.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103001.sdf