CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13368 (11111)

Formula C₂₃H₃₁NO₂

MW 353.5

InChIKey IYIYMCASGKQOCZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.6094

PSA 38.33

MR 112.38

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.04228

PM7_Total_Energy_ev -4019.96972

PM7_Electronic_Energy_ev -31371.09891

PM7_Dipole_Debye 3.91887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 436.22

PM7_COSMO_Volue_cubic_ang 479.33

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 2.793648594249201

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-~{N}-ethyl-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenamide

SMILES c1c(c(c(c(c1OC)C)C)C=CC(=CC=CC(=CC(=O)NCC)C)C)C

Canonical_SMILES CCNC(=O)/C=C(/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC)C)C

InChI 1/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(26-7)20(6)19(21)5/h9-15H,8H2,1-7H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(26-7)20(6)19(21)5/h9-15H,8H2,1-7H3,(H,24,25)/b11-9+,13-12+,16-10+,17-14+

AuxInfo 1/1/N:21,19,20,16,17,18,22,23,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,24,25,26/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;s3;s4;s5;s13;s14;;;s21;s15s23;d15;s6s22;s1;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1.75,0;.866,-2.25,0;1.7321,-4.75,0;.866,-5.25,0;1.7321,-3.75,0;1.7321,-6.75,0;.866,-3.25,0;.866,-6.25,0;1.7321,-7.75,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-3.75,0;0,-6.75,0;2.5981,-10.25,0;-.866,3.5104,0;2.5981,-9.25,0;2.5981,-8.25,0;.866,-8.25,0;0,3.0104,0;-1.3012,1.7514,0;-.433,-2,0;1.299,-2,0;2.1651,-5,0;.433,-5,0;2.1651,-3.5,0;2.1651,-6.5,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.25,-3.317,0;-.433,-4,0;.25,-4.183,0;.25,-7.183,0;-.25,-6.317,0;-.433,-7,0;2.0981,-10.25,0;3.0981,-10.25,0;2.5981,-10.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.0981,-9.25,0;2.0981,-9.25,0;3.0311,-8,0;

Duplicates DB13368

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13368.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13368.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13368.sdf

Formula	C₂₃H₃₁NO₂
MW	353.5
InChIKey	IYIYMCASGKQOCZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.6094
PSA	38.33
MR	112.38
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.04228
PM7_Total_Energy_ev	-4019.96972
PM7_Electronic_Energy_ev	-31371.09891
PM7_Dipole_Debye	3.91887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	436.22
PM7_COSMO_Volue_cubic_ang	479.33
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	2.793648594249201
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-~{N}-ethyl-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenamide
SMILES	c1c(c(c(c(c1OC)C)C)C=CC(=CC=CC(=CC(=O)NCC)C)C)C
Canonical_SMILES	CCNC(=O)/C=C(/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC)C)C
InChI	1/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(26-7)20(6)19(21)5/h9-15H,8H2,1-7H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(26-7)20(6)19(21)5/h9-15H,8H2,1-7H3,(H,24,25)/b11-9+,13-12+,16-10+,17-14+
AuxInfo	1/1/N:21,19,20,16,17,18,22,23,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,24,25,26/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;s3;s4;s5;s13;s14;;;s21;s15s23;d15;s6s22;s1;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1.75,0;.866,-2.25,0;1.7321,-4.75,0;.866,-5.25,0;1.7321,-3.75,0;1.7321,-6.75,0;.866,-3.25,0;.866,-6.25,0;1.7321,-7.75,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;0,-3.75,0;0,-6.75,0;2.5981,-10.25,0;-.866,3.5104,0;2.5981,-9.25,0;2.5981,-8.25,0;.866,-8.25,0;0,3.0104,0;-1.3012,1.7514,0;-.433,-2,0;1.299,-2,0;2.1651,-5,0;.433,-5,0;2.1651,-3.5,0;2.1651,-6.5,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.25,-3.317,0;-.433,-4,0;.25,-4.183,0;.25,-7.183,0;-.25,-6.317,0;-.433,-7,0;2.0981,-10.25,0;3.0981,-10.25,0;2.5981,-10.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.0981,-9.25,0;2.0981,-9.25,0;3.0311,-8,0;
Duplicates	DB13368
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13368.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13368.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13368.sdf