CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193561_s0 (106890)

Formula C₂₇H₃₁NO₆

MW 465.55

InChIKey BJXAHPRMTWSZRG-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.2688

PSA 100.55

MR 133.563

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.26169

PM7_Total_Energy_ev -5690.79774

PM7_Electronic_Energy_ev -51529.24801

PM7_Dipole_Debye 3.66494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 480.72

PM7_COSMO_Volue_cubic_ang 565.47

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 2.733059905718134

OPENEYE_Name (3~{R},4~{S})-6-[(1~{E},3~{E})-5-[(2~{R})-3,3-dimethyloxiran-2-yl]-3-methyl-penta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one

SMILES c1cc2c(c(c1C=CC(=CCC3C(O3)(C)C)C)O)C(C(C(=O)N2)OC)(c4ccc(cc4)OC)O

Canonical_SMILES CO[C@H]1C(=O)Nc2c([C@@]1(O)c1ccc(cc1)OC)c(O)c(cc2)/C=C/C(=C/C[C@H]1OC1(C)C)/C

InChI 1/C27H31NO6/c1-16(7-15-21-26(2,3)34-21)6-8-17-9-14-20-22(23(17)29)27(31,24(33-5)25(30)28-20)18-10-12-19(32-4)13-11-18/h6-14,21,24,29,31H,15H2,1-5H3,(H,28,30)/f/h28H

InChI_3D 1S/C27H31NO6/c1-16(7-15-21-26(2,3)34-21)6-8-17-9-14-20-22(23(17)29)27(31,24(33-5)25(30)28-20)18-10-12-19(32-4)13-11-18/h6-14,21,24,29,31H,15H2,1-5H3,(H,28,30)/b8-6+,16-7+/t21-,24+,27+/m1/s1

AuxInfo 1/1/N:22,23,24,25,26,15,16,14,1,2,3,5,6,4,27,17,7,8,11,10,19,9,12,18,13,21,20,28,31,29,32,33,34,30/E:(2,3)(10,11)(12,13)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s4d9;s5d6;d7s9;;s7;w14;;s15w16;s13;;s8s9s18;s19;s17;s21;s21;;;s16s19;s10s13;d13;s19s21;s12;s20;s11s25;s18s26;s1;s2;s3;s4;s5;s6;s14;s15;s16;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s31;s32;/rC:0,1.0089,0;3.3702,-2.7893,0;4.706,-1.6821,0;.8707,1.5185,0;4.0117,-3.5632,0;5.3475,-2.456,0;;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;5.0036,-3.4005,0;.8707,-.4993,0;3.4848,1.0014,0;-.8653,-.5013,0;-1.732,-.0025,0;-3.4641,-.0051,0;-2.5973,-.5038,0;3.4805,-.0073,0;-5.1947,-1.0076,0;2.6039,-.5053,0;-5.8369,-1.7741,0;-2.5959,-1.5038,0;-6.7031,-1.2745,0;-6.4354,-3.4186,0;5.2941,-5.108,0;5.4519,.3298,0;-4.3294,-.5064,0;2.6125,1.5125,0;4.3535,1.4968,0;-4.8503,-1.9485,0;.8718,-1.4993,0;1.9572,-1.268,0;5.6418,-4.1704,0;4.4662,.1613,0;-.4338,1.2576,0;2.8772,-2.8724,0;4.8792,-1.213,0;.8707,2.0185,0;3.8365,-4.0315,0;5.8402,-2.3707,0;-.8646,-1.0013,0;-1.7328,.4975,0;-3.4648,.4949,0;3.6487,-.4782,0;-5.5165,-.625,0;-2.0959,-1.5031,0;-3.0959,-1.5045,0;-2.5951,-2.0038,0;-6.4533,-.8414,0;-6.9529,-1.7076,0;-7.1362,-1.0246,0;-6.9053,-3.2476,0;-5.9656,-3.5896,0;-6.6064,-3.8885,0;4.8253,-4.9342,0;5.7629,-5.2818,0;5.1202,-5.5768,0;5.3676,.8227,0;5.5362,-.163,0;5.9447,.4141,0;-4.0788,-.939,0;-4.58,-.0737,0;2.614,2.0125,0;.439,-1.7498,0;2.1258,-1.7388,0;

Duplicates ChEBI193561_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193561_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193561_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193561_s0.sdf

Formula	C₂₇H₃₁NO₆
MW	465.55
InChIKey	BJXAHPRMTWSZRG-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.2688
PSA	100.55
MR	133.563
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.26169
PM7_Total_Energy_ev	-5690.79774
PM7_Electronic_Energy_ev	-51529.24801
PM7_Dipole_Debye	3.66494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	480.72
PM7_COSMO_Volue_cubic_ang	565.47
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	2.733059905718134
OPENEYE_Name	(3~{R},4~{S})-6-[(1~{E},3~{E})-5-[(2~{R})-3,3-dimethyloxiran-2-yl]-3-methyl-penta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
SMILES	c1cc2c(c(c1C=CC(=CCC3C(O3)(C)C)C)O)C(C(C(=O)N2)OC)(c4ccc(cc4)OC)O
Canonical_SMILES	CO[C@H]1C(=O)Nc2c([C@@]1(O)c1ccc(cc1)OC)c(O)c(cc2)/C=C/C(=C/C[C@H]1OC1(C)C)/C
InChI	1/C27H31NO6/c1-16(7-15-21-26(2,3)34-21)6-8-17-9-14-20-22(23(17)29)27(31,24(33-5)25(30)28-20)18-10-12-19(32-4)13-11-18/h6-14,21,24,29,31H,15H2,1-5H3,(H,28,30)/f/h28H
InChI_3D	1S/C27H31NO6/c1-16(7-15-21-26(2,3)34-21)6-8-17-9-14-20-22(23(17)29)27(31,24(33-5)25(30)28-20)18-10-12-19(32-4)13-11-18/h6-14,21,24,29,31H,15H2,1-5H3,(H,28,30)/b8-6+,16-7+/t21-,24+,27+/m1/s1
AuxInfo	1/1/N:22,23,24,25,26,15,16,14,1,2,3,5,6,4,27,17,7,8,11,10,19,9,12,18,13,21,20,28,31,29,32,33,34,30/E:(2,3)(10,11)(12,13)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s4d9;s5d6;d7s9;;s7;w14;;s15w16;s13;;s8s9s18;s19;s17;s21;s21;;;s16s19;s10s13;d13;s19s21;s12;s20;s11s25;s18s26;s1;s2;s3;s4;s5;s6;s14;s15;s16;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s31;s32;/rC:0,1.0089,0;3.3702,-2.7893,0;4.706,-1.6821,0;.8707,1.5185,0;4.0117,-3.5632,0;5.3475,-2.456,0;;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;5.0036,-3.4005,0;.8707,-.4993,0;3.4848,1.0014,0;-.8653,-.5013,0;-1.732,-.0025,0;-3.4641,-.0051,0;-2.5973,-.5038,0;3.4805,-.0073,0;-5.1947,-1.0076,0;2.6039,-.5053,0;-5.8369,-1.7741,0;-2.5959,-1.5038,0;-6.7031,-1.2745,0;-6.4354,-3.4186,0;5.2941,-5.108,0;5.4519,.3298,0;-4.3294,-.5064,0;2.6125,1.5125,0;4.3535,1.4968,0;-4.8503,-1.9485,0;.8718,-1.4993,0;1.9572,-1.268,0;5.6418,-4.1704,0;4.4662,.1613,0;-.4338,1.2576,0;2.8772,-2.8724,0;4.8792,-1.213,0;.8707,2.0185,0;3.8365,-4.0315,0;5.8402,-2.3707,0;-.8646,-1.0013,0;-1.7328,.4975,0;-3.4648,.4949,0;3.6487,-.4782,0;-5.5165,-.625,0;-2.0959,-1.5031,0;-3.0959,-1.5045,0;-2.5951,-2.0038,0;-6.4533,-.8414,0;-6.9529,-1.7076,0;-7.1362,-1.0246,0;-6.9053,-3.2476,0;-5.9656,-3.5896,0;-6.6064,-3.8885,0;4.8253,-4.9342,0;5.7629,-5.2818,0;5.1202,-5.5768,0;5.3676,.8227,0;5.5362,-.163,0;5.9447,.4141,0;-4.0788,-.939,0;-4.58,-.0737,0;2.614,2.0125,0;.439,-1.7498,0;2.1258,-1.7388,0;
Duplicates	ChEBI193561_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193561_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193561_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193561_s0.sdf