CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181105_s0 (96791)

Formula C₂₇H₃₁NO₅

MW 449.55

InChIKey CPWPNTRWIIAFEG-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.9469

PSA 77.02

MR 132.14

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.52418

PM7_Total_Energy_ev -5396.73792

PM7_Electronic_Energy_ev -53119.47412

PM7_Dipole_Debye 3.7462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 431.29

PM7_COSMO_Volue_cubic_ang 562.26

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 2.563884459036898

OPENEYE_Name (2~{R},9~{R},10~{R})-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one

SMILES c1cc2c(c3c1C=CC(O3)(C)CCC=C(C)C)C(C(C(=O)N2)OC)(c4ccc(cc4)OC)O

Canonical_SMILES COc1ccc(cc1)[C@]1(O)[C@@H](OC)C(=O)Nc2c1c1O[C@](C)(CCC=C(C)C)C=Cc1cc2

InChI 1/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/t24-,26+,27+/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,16,1,2,3,5,6,4,13,27,14,17,7,8,12,10,9,11,18,15,20,19,28,29,31,32,33,30/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s4d9;d7s9;s5d6;s7;d13;;;d16;s15;s8s9s18;s14;s17;s17;s20;;;s16;s20s26;s10s15;d15;s11s20;s19;s12s24;s18s25;s1;s2;s3;s4;s5;s6;s13;s14;s16;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;/rC:2.0203,1.7335,0;4.7563,-2.9657,0;3.0463,-3.2591,0;3.0288,1.7326,0;4.9263,-3.9565,0;3.2163,-4.2499,0;1.5098,.8605,0;3.8171,-2.6221,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;4.1571,-4.6035,0;.5098,.866,0;;5.0414,-.0275,0;-3.0336,-2.1345,0;-3.7957,-1.487,0;4.5328,-.9029,0;3.5212,-.8973,0;.4981,-.8737,0;-4.7375,-1.8232,0;-3.6159,-.5032,0;.7901,-2.5992,0;5.2643,-5.9355,0;6.4097,-1.5938,0;-2.0918,-1.7983,0;-1.15,-1.4621,0;4.5383,.8534,0;6.0414,-.0312,0;1.5058,-.8814,0;2.5803,-1.2359,0;4.3262,-5.5891,0;5.4712,-1.2484,0;1.7717,2.1673,0;5.1403,-2.6455,0;2.5775,-3.0853,0;3.2806,2.1646,0;5.3958,-4.1282,0;2.8308,-4.5683,0;.2628,1.3007,0;-.5,.0035,0;-3.1235,-2.6263,0;4.4437,-1.3949,0;-4.5693,-2.2941,0;-4.9056,-1.3523,0;-5.2083,-1.9913,0;-4.1078,-.4134,0;-3.1241,-.5931,0;-3.5261,-.0114,0;1.2831,-2.5158,0;.2971,-2.6826,0;.8735,-3.0922,0;5.4375,-5.4664,0;5.0912,-6.4045,0;5.7334,-6.1087,0;6.5824,-1.1246,0;6.2369,-2.063,0;6.8789,-1.7665,0;-2.2599,-1.3274,0;-1.9237,-2.2692,0;-.9819,-1.933,0;-1.3181,-.9912,0;4.7889,1.2861,0;2.4916,-1.7279,0;

Duplicates ChEBI181105_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181105_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181105_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181105_s0.sdf

Formula	C₂₇H₃₁NO₅
MW	449.55
InChIKey	CPWPNTRWIIAFEG-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.9469
PSA	77.02
MR	132.14
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.52418
PM7_Total_Energy_ev	-5396.73792
PM7_Electronic_Energy_ev	-53119.47412
PM7_Dipole_Debye	3.7462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	431.29
PM7_COSMO_Volue_cubic_ang	562.26
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	2.563884459036898
OPENEYE_Name	(2~{R},9~{R},10~{R})-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one
SMILES	c1cc2c(c3c1C=CC(O3)(C)CCC=C(C)C)C(C(C(=O)N2)OC)(c4ccc(cc4)OC)O
Canonical_SMILES	COc1ccc(cc1)[C@]1(O)[C@@H](OC)C(=O)Nc2c1c1O[C@](C)(CCC=C(C)C)C=Cc1cc2
InChI	1/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/t24-,26+,27+/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,16,1,2,3,5,6,4,13,27,14,17,7,8,12,10,9,11,18,15,20,19,28,29,31,32,33,30/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s4d9;d7s9;s5d6;s7;d13;;;d16;s15;s8s9s18;s14;s17;s17;s20;;;s16;s20s26;s10s15;d15;s11s20;s19;s12s24;s18s25;s1;s2;s3;s4;s5;s6;s13;s14;s16;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s31;/rC:2.0203,1.7335,0;4.7563,-2.9657,0;3.0463,-3.2591,0;3.0288,1.7326,0;4.9263,-3.9565,0;3.2163,-4.2499,0;1.5098,.8605,0;3.8171,-2.6221,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;4.1571,-4.6035,0;.5098,.866,0;;5.0414,-.0275,0;-3.0336,-2.1345,0;-3.7957,-1.487,0;4.5328,-.9029,0;3.5212,-.8973,0;.4981,-.8737,0;-4.7375,-1.8232,0;-3.6159,-.5032,0;.7901,-2.5992,0;5.2643,-5.9355,0;6.4097,-1.5938,0;-2.0918,-1.7983,0;-1.15,-1.4621,0;4.5383,.8534,0;6.0414,-.0312,0;1.5058,-.8814,0;2.5803,-1.2359,0;4.3262,-5.5891,0;5.4712,-1.2484,0;1.7717,2.1673,0;5.1403,-2.6455,0;2.5775,-3.0853,0;3.2806,2.1646,0;5.3958,-4.1282,0;2.8308,-4.5683,0;.2628,1.3007,0;-.5,.0035,0;-3.1235,-2.6263,0;4.4437,-1.3949,0;-4.5693,-2.2941,0;-4.9056,-1.3523,0;-5.2083,-1.9913,0;-4.1078,-.4134,0;-3.1241,-.5931,0;-3.5261,-.0114,0;1.2831,-2.5158,0;.2971,-2.6826,0;.8735,-3.0922,0;5.4375,-5.4664,0;5.0912,-6.4045,0;5.7334,-6.1087,0;6.5824,-1.1246,0;6.2369,-2.063,0;6.8789,-1.7665,0;-2.2599,-1.3274,0;-1.9237,-2.2692,0;-.9819,-1.933,0;-1.3181,-.9912,0;4.7889,1.2861,0;2.4916,-1.7279,0;
Duplicates	ChEBI181105_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181105_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181105_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181105_s0.sdf