CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189149_s0_p0 (2531199)

Formula C₂₆H₃₄N₂O₄

MW 438.57

InChIKey ORPULOMMTSRRKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.3862

PSA 62.24

MR 133.312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.91369

PM7_Total_Energy_ev -5205.33182

PM7_Electronic_Energy_ev -44324.4064

PM7_Dipole_Debye 4.11798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 491.06

PM7_COSMO_Volue_cubic_ang 549.15

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 2.8686581154896604

OPENEYE_Name (3~{S})-3-butyl-6-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-phenyl]methoxy]-3~{H}-isobenzofuran-1-one

SMILES c1cc(cc2c1C(OC2=O)CCCC)OCc3ccc(c(c3)O)CN4CCN(CC4)CC

Canonical_SMILES CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1ccc(c(c1)O)CN1CCN(CC1)CC

InChI 1/C26H34N2O4/c1-3-5-6-25-22-10-9-21(16-23(22)26(30)32-25)31-18-19-7-8-20(24(29)15-19)17-28-13-11-27(4-2)12-14-28/h7-10,15-16,25,29H,3-6,11-14,17-18H2,1-2H3

InChI_3D 1S/C26H34N2O4/c1-3-5-6-25-22-10-9-21(16-23(22)26(30)32-25)31-18-19-7-8-20(24(29)15-19)17-28-13-11-27(4-2)12-14-28/h7-10,15-16,25,29H,3-6,11-14,17-18H2,1-2H3/t25-/m0/s1

AuxInfo 1/0/N:19,20,24,26,25,23,2,3,4,1,16,17,14,15,6,5,21,22,9,10,11,8,7,12,18,13,28,27,31,29,32,30/E:(11,12)(13,14)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d7;s2d6;s3;s4d5;s6d10;s7;;;s14;s15;s8;;;s10;s9;s18;s19;s23s24;s20;s14s15s21;s16s17s26;d13;s13s18;s12;s11s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:3.4982,-6.9885,0;1.7395,-3.9977,0;1.7394,-2.9976,0;2.6229,-6.4934,0;1.7592,-7.9995,0;.0043,-4.0027,0;2.6247,-8.5004,0;3.4954,-7.9942,0;.8763,-4.5027,0;.8674,-2.4976,0;1.7534,-6.9989,0;-.0046,-2.9976,0;2.837,-9.4849,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.2457,-8.6659,0;7.0264,-4.815,0;.8674,3.5126,0;.8674,-1.4976,0;.8807,-5.5027,0;5.2702,-7.2472,0;6.441,-5.6257,0;5.8556,-6.4364,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.1701,-10.23,0;3.839,-9.5871,0;-.8721,-2.5002,0;.8851,-6.5027,0;3.9305,-6.7372,0;2.1732,-4.2464,0;2.172,-2.747,0;2.6199,-5.9934,0;1.3268,-8.2506,0;-.4272,-4.2553,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.6794,-8.9146,0;6.6211,-4.5223,0;7.4318,-5.1077,0;7.3192,-4.4096,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3807,-5.5049,0;1.3807,-5.5005,0;4.8648,-6.9545,0;5.6755,-7.5399,0;6.8464,-5.9184,0;6.0356,-5.333,0;5.4502,-6.1437,0;6.2609,-6.7292,0;1.3674,2.5126,0;.3674,2.5126,0;-.8735,-2.0002,0;

Duplicates CHEMBL5189149_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189149_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189149_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189149_s0_p0.sdf

Formula	C₂₆H₃₄N₂O₄
MW	438.57
InChIKey	ORPULOMMTSRRKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.3862
PSA	62.24
MR	133.312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.91369
PM7_Total_Energy_ev	-5205.33182
PM7_Electronic_Energy_ev	-44324.4064
PM7_Dipole_Debye	4.11798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	491.06
PM7_COSMO_Volue_cubic_ang	549.15
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	2.8686581154896604
OPENEYE_Name	(3~{S})-3-butyl-6-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-phenyl]methoxy]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(cc2c1C(OC2=O)CCCC)OCc3ccc(c(c3)O)CN4CCN(CC4)CC
Canonical_SMILES	CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1ccc(c(c1)O)CN1CCN(CC1)CC
InChI	1/C26H34N2O4/c1-3-5-6-25-22-10-9-21(16-23(22)26(30)32-25)31-18-19-7-8-20(24(29)15-19)17-28-13-11-27(4-2)12-14-28/h7-10,15-16,25,29H,3-6,11-14,17-18H2,1-2H3
InChI_3D	1S/C26H34N2O4/c1-3-5-6-25-22-10-9-21(16-23(22)26(30)32-25)31-18-19-7-8-20(24(29)15-19)17-28-13-11-27(4-2)12-14-28/h7-10,15-16,25,29H,3-6,11-14,17-18H2,1-2H3/t25-/m0/s1
AuxInfo	1/0/N:19,20,24,26,25,23,2,3,4,1,16,17,14,15,6,5,21,22,9,10,11,8,7,12,18,13,28,27,31,29,32,30/E:(11,12)(13,14)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d7;s2d6;s3;s4d5;s6d10;s7;;;s14;s15;s8;;;s10;s9;s18;s19;s23s24;s20;s14s15s21;s16s17s26;d13;s13s18;s12;s11s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:3.4982,-6.9885,0;1.7395,-3.9977,0;1.7394,-2.9976,0;2.6229,-6.4934,0;1.7592,-7.9995,0;.0043,-4.0027,0;2.6247,-8.5004,0;3.4954,-7.9942,0;.8763,-4.5027,0;.8674,-2.4976,0;1.7534,-6.9989,0;-.0046,-2.9976,0;2.837,-9.4849,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.2457,-8.6659,0;7.0264,-4.815,0;.8674,3.5126,0;.8674,-1.4976,0;.8807,-5.5027,0;5.2702,-7.2472,0;6.441,-5.6257,0;5.8556,-6.4364,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.1701,-10.23,0;3.839,-9.5871,0;-.8721,-2.5002,0;.8851,-6.5027,0;3.9305,-6.7372,0;2.1732,-4.2464,0;2.172,-2.747,0;2.6199,-5.9934,0;1.3268,-8.2506,0;-.4272,-4.2553,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.6794,-8.9146,0;6.6211,-4.5223,0;7.4318,-5.1077,0;7.3192,-4.4096,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3807,-5.5049,0;1.3807,-5.5005,0;4.8648,-6.9545,0;5.6755,-7.5399,0;6.8464,-5.9184,0;6.0356,-5.333,0;5.4502,-6.1437,0;6.2609,-6.7292,0;1.3674,2.5126,0;.3674,2.5126,0;-.8735,-2.0002,0;
Duplicates	CHEMBL5189149_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189149_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189149_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189149_s0_p0.sdf