CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192344_s0_p7 (2534718)

Formula C₂₄H₃₀NO₅

MW 412.5

InChIKey MDIXRLYKQCVGTP-UHKDCOCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.3572

PSA 69.43

MR 118.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.43699

PM7_Total_Energy_ev -5008.61546

PM7_Electronic_Energy_ev -42299.39347

PM7_Dipole_Debye 21.67101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.768

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 444.05

PM7_COSMO_Volue_cubic_ang 495.87

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 11.768

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -7.81

PM7_Electronigativity_ev 7.81

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 7.7054194037392625

OPENEYE_Name (3~{S})-3-butyl-6-[[2-hydroxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methoxy]-3~{H}-isobenzofuran-1-one

SMILES c1cc(c(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O)C[NH+]4CCOCC4

Canonical_SMILES CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1cccc(c1O)C[NH+]1CCOCC1

InChI 1/C24H29NO5/c1-2-3-7-22-20-9-8-19(14-21(20)24(27)30-22)29-16-18-6-4-5-17(23(18)26)15-25-10-12-28-13-11-25/h4-6,8-9,14,22,26H,2-3,7,10-13,15-16H2,1H3/p+1/fC24H30NO5/h25H/q+1

InChI_3D 1S/C24H29NO5/c1-2-3-7-22-20-9-8-19(14-21(20)24(27)30-22)29-16-18-6-4-5-17(23(18)26)15-25-10-12-28-13-11-25/h4-6,8-9,14,22,26H,2-3,7,10-13,15-16H2,1H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:19,23,24,1,3,4,22,5,2,14,15,16,17,6,20,21,9,10,11,8,7,18,12,13,25,29,26,28,30,27/E:(10,11)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;s2d7;s3;d4;s5d6;d9s10;s7;;;s14;s15;s8;;s9;s10;s18;s19;s22s23;s14s15s20;d13;s13s18;s16s17;s12;s11s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s25;/rC:2.9277,-4.3158,0;8.5071,-4.2478,0;2.2856,-3.5491,0;3.9137,-4.1488,0;7.8626,-3.4758,0;6.5232,-4.5807,0;7.1566,-5.3546,0;8.1499,-5.1879,0;2.6331,-2.6058,0;4.2612,-3.2056,0;6.8706,-3.6423,0;3.6227,-2.4293,0;7.0082,-6.3507,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.6151,-6.081,0;11.6382,-9.7448,0;1.9911,-1.8392,0;5.2471,-3.0387,0;9.7289,-7.4308,0;11.0018,-8.9735,0;10.3653,-8.2022,0;.8675,-.4975,0;6.1213,-6.8128,0;7.9097,-6.7997,0;.8675,1.5129,0;3.9684,-1.491,0;6.2331,-2.8719,0;2.7548,-4.7849,0;9.0002,-4.1651,0;1.793,-3.6347,0;4.233,-4.5336,0;8.0361,-3.0069,0;6.0301,-4.6632,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;9.0319,-5.8049,0;12.0239,-9.4266,0;11.2525,-10.063,0;11.9564,-10.1305,0;1.6077,-2.1602,0;2.3744,-1.5181,0;5.3306,-3.5317,0;5.1637,-2.5458,0;10.1145,-7.1126,0;9.3432,-7.7491,0;10.6161,-9.2917,0;11.3874,-8.6553,0;10.751,-7.8839,0;9.9796,-8.5204,0;3.6485,-1.1067,0;.5465,-.8808,0;

Duplicates CHEMBL5192344_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192344_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192344_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192344_s0_p7.sdf

Formula	C₂₄H₃₀NO₅
MW	412.5
InChIKey	MDIXRLYKQCVGTP-UHKDCOCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.3572
PSA	69.43
MR	118.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.43699
PM7_Total_Energy_ev	-5008.61546
PM7_Electronic_Energy_ev	-42299.39347
PM7_Dipole_Debye	21.67101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.768
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	444.05
PM7_COSMO_Volue_cubic_ang	495.87
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	11.768
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-7.81
PM7_Electronigativity_ev	7.81
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	7.7054194037392625
OPENEYE_Name	(3~{S})-3-butyl-6-[[2-hydroxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methoxy]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c(c1)COc2ccc3c(c2)C(=O)OC3CCCC)O)C[NH+]4CCOCC4
Canonical_SMILES	CCCC[C@@H]1OC(=O)c2c1ccc(c2)OCc1cccc(c1O)C[NH+]1CCOCC1
InChI	1/C24H29NO5/c1-2-3-7-22-20-9-8-19(14-21(20)24(27)30-22)29-16-18-6-4-5-17(23(18)26)15-25-10-12-28-13-11-25/h4-6,8-9,14,22,26H,2-3,7,10-13,15-16H2,1H3/p+1/fC24H30NO5/h25H/q+1
InChI_3D	1S/C24H29NO5/c1-2-3-7-22-20-9-8-19(14-21(20)24(27)30-22)29-16-18-6-4-5-17(23(18)26)15-25-10-12-28-13-11-25/h4-6,8-9,14,22,26H,2-3,7,10-13,15-16H2,1H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:19,23,24,1,3,4,22,5,2,14,15,16,17,6,20,21,9,10,11,8,7,18,12,13,25,29,26,28,30,27/E:(10,11)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s6;s2d7;s3;d4;s5d6;d9s10;s7;;;s14;s15;s8;;s9;s10;s18;s19;s22s23;s14s15s20;d13;s13s18;s16s17;s12;s11s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s25;/rC:2.9277,-4.3158,0;8.5071,-4.2478,0;2.2856,-3.5491,0;3.9137,-4.1488,0;7.8626,-3.4758,0;6.5232,-4.5807,0;7.1566,-5.3546,0;8.1499,-5.1879,0;2.6331,-2.6058,0;4.2612,-3.2056,0;6.8706,-3.6423,0;3.6227,-2.4293,0;7.0082,-6.3507,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.6151,-6.081,0;11.6382,-9.7448,0;1.9911,-1.8392,0;5.2471,-3.0387,0;9.7289,-7.4308,0;11.0018,-8.9735,0;10.3653,-8.2022,0;.8675,-.4975,0;6.1213,-6.8128,0;7.9097,-6.7997,0;.8675,1.5129,0;3.9684,-1.491,0;6.2331,-2.8719,0;2.7548,-4.7849,0;9.0002,-4.1651,0;1.793,-3.6347,0;4.233,-4.5336,0;8.0361,-3.0069,0;6.0301,-4.6632,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;9.0319,-5.8049,0;12.0239,-9.4266,0;11.2525,-10.063,0;11.9564,-10.1305,0;1.6077,-2.1602,0;2.3744,-1.5181,0;5.3306,-3.5317,0;5.1637,-2.5458,0;10.1145,-7.1126,0;9.3432,-7.7491,0;10.6161,-9.2917,0;11.3874,-8.6553,0;10.751,-7.8839,0;9.9796,-8.5204,0;3.6485,-1.1067,0;.5465,-.8808,0;
Duplicates	CHEMBL5192344_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192344_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192344_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192344_s0_p7.sdf