CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105591 (5790)

Formula C₂₆H₂₅NO₅

MW 431.49

InChIKey JMCMZOQWXJPCLI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

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 3.71

logP 4.7496

PSA 77.88

MR 119.55

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.16552

PM7_Total_Energy_ev -5192.65288

PM7_Electronic_Energy_ev -45852.49693

PM7_Dipole_Debye 4.09612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 435.84

PM7_COSMO_Volue_cubic_ang 512.94

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -4.545

PM7_Electronigativity_ev 4.545

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 2.3853377598152425

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

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

Canonical_SMILES CCCc1ccc2c(n1)[C@@H](c1ccc(cc1)OC)[C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O

InChI 1/C26H25NO5/c1-3-4-17-8-11-19-22(16-7-12-20-21(13-16)32-14-31-20)24(26(28)29)23(25(19)27-17)15-5-9-18(30-2)10-6-15/h5-13,22-24H,3-4,14H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H25NO5/c1-3-4-17-8-11-19-22(16-7-12-20-21(13-16)32-14-31-20)24(26(28)29)23(25(19)27-17)15-5-9-18(30-2)10-6-15/h5-13,22-24H,3-4,14H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1

AuxInfo 1/1/N:23,24,26,25,2,3,1,8,6,7,4,5,9,19,10,11,17,15,12,13,14,20,21,22,16,18,27,28,31,32,29,30/E:(5,6)(9,10)(28,29)/F:23,24,26,25,2,3,1,8,6,7,4,5,9,19,10,11,17,15,12,13,14,20,21,22,16,18,27,31,28,32,29,30/E:(5,6)(9,10)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;s2d3;s1d9;s4;s5;s9d13;s6d7;d12;s8;;;s11s12;s10s16;s18s20s21;;;s17;s23s25;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;s25;s25;s26;s26;s31;/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;;-5.8744,2.0282,0;-3.4862,5.2895,0;-4.145,1.0237,0;-5.0097,1.526,0;-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;-6.1256,1.5959,0;-5.6233,2.4606,0;-6.3068,2.2794,0;-3.5418,4.7926,0;-3.4306,5.7864,0;-3.9831,5.3451,0;-4.3961,.5913,0;-3.8939,1.456,0;-4.7586,1.9583,0;-5.2608,1.0936,0;2.6309,1.1794,0;

Duplicates CHEMBL105591

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105591.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105591.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105591.sdf

Formula	C₂₆H₂₅NO₅
MW	431.49
InChIKey	JMCMZOQWXJPCLI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
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	3.71
logP	4.7496
PSA	77.88
MR	119.55
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.16552
PM7_Total_Energy_ev	-5192.65288
PM7_Electronic_Energy_ev	-45852.49693
PM7_Dipole_Debye	4.09612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	435.84
PM7_COSMO_Volue_cubic_ang	512.94
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-4.545
PM7_Electronigativity_ev	4.545
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	2.3853377598152425
OPENEYE_Name	(5~{S},6~{R},7~{R})-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-propyl-6,7-dihydro-5~{H}-cyclopenta[b]pyridine-6-carboxylic acid
SMILES	c1cc2c(cc1C3c4ccc(nc4C(C3C(=O)O)c5ccc(cc5)OC)CCC)OCO2
Canonical_SMILES	CCCc1ccc2c(n1)[C@@H](c1ccc(cc1)OC)[C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O
InChI	1/C26H25NO5/c1-3-4-17-8-11-19-22(16-7-12-20-21(13-16)32-14-31-20)24(26(28)29)23(25(19)27-17)15-5-9-18(30-2)10-6-15/h5-13,22-24H,3-4,14H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H25NO5/c1-3-4-17-8-11-19-22(16-7-12-20-21(13-16)32-14-31-20)24(26(28)29)23(25(19)27-17)15-5-9-18(30-2)10-6-15/h5-13,22-24H,3-4,14H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1
AuxInfo	1/1/N:23,24,26,25,2,3,1,8,6,7,4,5,9,19,10,11,17,15,12,13,14,20,21,22,16,18,27,28,31,32,29,30/E:(5,6)(9,10)(28,29)/F:23,24,26,25,2,3,1,8,6,7,4,5,9,19,10,11,17,15,12,13,14,20,21,22,16,18,27,31,28,32,29,30/E:(5,6)(9,10)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;s2d3;s1d9;s4;s5;s9d13;s6d7;d12;s8;;;s11s12;s10s16;s18s20s21;;;s17;s23s25;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;s25;s25;s26;s26;s31;/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;;-5.8744,2.0282,0;-3.4862,5.2895,0;-4.145,1.0237,0;-5.0097,1.526,0;-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;-6.1256,1.5959,0;-5.6233,2.4606,0;-6.3068,2.2794,0;-3.5418,4.7926,0;-3.4306,5.7864,0;-3.9831,5.3451,0;-4.3961,.5913,0;-3.8939,1.456,0;-4.7586,1.9583,0;-5.2608,1.0936,0;2.6309,1.1794,0;
Duplicates	CHEMBL105591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105591.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105591.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105591.sdf