CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6739 (3019)

Formula C₂₁H₂₃NO₄

MW 353.42

InChIKey YRBBTNSJJXHMPP-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.9321

PSA 64.63

MR 103.821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.20475

PM7_Total_Energy_ev -4256.28383

PM7_Electronic_Energy_ev -34648.16392

PM7_Dipole_Debye 5.59355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 365.27

PM7_COSMO_Volue_cubic_ang 442.09

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 3.399430351906158

OPENEYE_Name 6,7-dimethoxy-4-(5-phenylpentyl)indoline-2,3-dione

SMILES c1ccc(cc1)CCCCCc2cc(c(c3c2C(=O)C(=O)N3)OC)OC

Canonical_SMILES COc1cc(CCCCCc2ccccc2)c2c(c1OC)NC(=O)C2=O

InChI 1/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)

AuxInfo 1/1/N:15,16,1,21,2,3,19,20,4,5,17,18,6,8,9,11,7,10,13,12,14,22,23,24,25,26/E:(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;d7;s6;s10d11;s7;s13;;;s8;s9;s17;s18;s19s20;s10s14;d13;d14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:.8638,-8.5082,0;-.0034,-8.0102,0;1.7316,-8.0112,0;-.0029,-7.005,0;1.7321,-7.006,0;;1.736,-.0012,0;.8649,-6.4978,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;-1.732,1.0007,0;1.734,3.0138,0;.8654,-5.4978,0;.8675,-1.4978,0;.8659,-4.4978,0;.867,-2.4978,0;.8664,-3.4978,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.8675,1.5032,0;.868,2.5138,0;.8636,-9.0082,0;-.4362,-8.2607,0;2.1641,-8.262,0;-.4365,-6.7561,0;2.166,-6.7575,0;-.4327,-.2506,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;.3654,-5.4975,0;1.3654,-5.4981,0;1.3675,-1.4981,0;.3675,-1.4975,0;.3659,-4.4975,0;1.3659,-4.4981,0;1.367,-2.4981,0;.367,-2.4975,0;.3664,-3.4975,0;1.3664,-3.4981,0;2.8483,1.7924,0;

Duplicates ChEBI6739

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6739.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6739.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6739.sdf

Formula	C₂₁H₂₃NO₄
MW	353.42
InChIKey	YRBBTNSJJXHMPP-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.9321
PSA	64.63
MR	103.821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.20475
PM7_Total_Energy_ev	-4256.28383
PM7_Electronic_Energy_ev	-34648.16392
PM7_Dipole_Debye	5.59355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	365.27
PM7_COSMO_Volue_cubic_ang	442.09
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	3.399430351906158
OPENEYE_Name	6,7-dimethoxy-4-(5-phenylpentyl)indoline-2,3-dione
SMILES	c1ccc(cc1)CCCCCc2cc(c(c3c2C(=O)C(=O)N3)OC)OC
Canonical_SMILES	COc1cc(CCCCCc2ccccc2)c2c(c1OC)NC(=O)C2=O
InChI	1/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)
AuxInfo	1/1/N:15,16,1,21,2,3,19,20,4,5,17,18,6,8,9,11,7,10,13,12,14,22,23,24,25,26/E:(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;d7;s6;s10d11;s7;s13;;;s8;s9;s17;s18;s19s20;s10s14;d13;d14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:.8638,-8.5082,0;-.0034,-8.0102,0;1.7316,-8.0112,0;-.0029,-7.005,0;1.7321,-7.006,0;;1.736,-.0012,0;.8649,-6.4978,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;-1.732,1.0007,0;1.734,3.0138,0;.8654,-5.4978,0;.8675,-1.4978,0;.8659,-4.4978,0;.867,-2.4978,0;.8664,-3.4978,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.8675,1.5032,0;.868,2.5138,0;.8636,-9.0082,0;-.4362,-8.2607,0;2.1641,-8.262,0;-.4365,-6.7561,0;2.166,-6.7575,0;-.4327,-.2506,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;.3654,-5.4975,0;1.3654,-5.4981,0;1.3675,-1.4981,0;.3675,-1.4975,0;.3659,-4.4975,0;1.3659,-4.4981,0;1.367,-2.4981,0;.367,-2.4975,0;.3664,-3.4975,0;1.3664,-3.4981,0;2.8483,1.7924,0;
Duplicates	ChEBI6739
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6739.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6739.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6739.sdf