CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03917 (4215)

Formula C₂₂H₃₃NO

MW 327.51

InChIKey WKYDOCGICAMTKE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 6.045

PSA 29.1

MR 106.126

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.47584

PM7_Total_Energy_ev -3629.2745

PM7_Electronic_Energy_ev -28919.60547

PM7_Dipole_Debye 4.89107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 413.14

PM7_COSMO_Volue_cubic_ang 463.92

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 2.727024368231047

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-~{N}-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)NCC)C)C

Canonical_SMILES CCNC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C

InChI 1/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+

AuxInfo 1/1/N:21,17,18,16,19,20,22,5,13,7,6,12,4,3,14,8,9,10,2,1,11,15,23,24/E:(5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;s2;s12;s13;s1s14;s2;s9;s10;s15;s15;;s21;s11s22;d11;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-7.7921,-3.5088,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;-6.0571,-5.5063,0;-6.9239,-5.0075,0;-7.7906,-4.5088,0;-8.6588,-3.0101,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-6.4934,-3.2569,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-8.0444,-1.9422,0;-7.5456,-1.0754,0;-8.2284,-1.2594,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-5.8078,-5.0729,0;-6.3065,-5.9397,0;-5.6238,-5.7556,0;-7.1733,-5.4409,0;-6.6745,-4.5742,0;-8.2233,-4.7594,0;

Duplicates DB03917

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03917.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03917.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03917.sdf

Formula	C₂₂H₃₃NO
MW	327.51
InChIKey	WKYDOCGICAMTKE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	6.045
PSA	29.1
MR	106.126
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.47584
PM7_Total_Energy_ev	-3629.2745
PM7_Electronic_Energy_ev	-28919.60547
PM7_Dipole_Debye	4.89107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	413.14
PM7_COSMO_Volue_cubic_ang	463.92
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	2.727024368231047
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-~{N}-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC(=O)NCC)C)C
Canonical_SMILES	CCNC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C
InChI	1/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+
AuxInfo	1/1/N:21,17,18,16,19,20,22,5,13,7,6,12,4,3,14,8,9,10,2,1,11,15,23,24/E:(5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s8;s2;s12;s13;s1s14;s2;s9;s10;s15;s15;;s21;s11s22;d11;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-7.7921,-3.5088,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;-6.0571,-5.5063,0;-6.9239,-5.0075,0;-7.7906,-4.5088,0;-8.6588,-3.0101,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-6.4934,-3.2569,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-8.0444,-1.9422,0;-7.5456,-1.0754,0;-8.2284,-1.2594,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-5.8078,-5.0729,0;-6.3065,-5.9397,0;-5.6238,-5.7556,0;-7.1733,-5.4409,0;-6.6745,-4.5742,0;-8.2233,-4.7594,0;
Duplicates	DB03917
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03917.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03917.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03917.sdf