CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16933_p0_t0 (13215)

Formula C₂₃H₃₅NO₃

MW 373.53

InChIKey FWRXHQONRMSHII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 5.8679

PSA 66.4

MR 113.439

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.28468

PM7_Total_Energy_ev -4369.62314

PM7_Electronic_Energy_ev -40288.21126

PM7_Dipole_Debye 4.64411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 397.92

PM7_COSMO_Volue_cubic_ang 519.77

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 3.535038628944505

OPENEYE_Name 2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-hydroxy-5-pentyl-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)O)CC=C(C)CCC=C(C)C)NCC)CCCCC

Canonical_SMILES CCCCCC1=C(NCC)C(=O)C(=C(C1=O)O)C/C=C(/CCC=C(C)C)C

InChI 1/C23H35NO3/c1-6-8-9-13-18-20(24-7-2)21(25)19(23(27)22(18)26)15-14-17(5)12-10-11-16(3)4/h11,14,24,27H,6-10,12-13,15H2,1-5H3

InChI_3D 1S/C23H35NO3/c1-6-8-9-13-18-20(24-7-2)21(25)19(23(27)22(18)26)15-14-17(5)12-10-11-16(3)4/h11,14,24,27H,6-10,12-13,15H2,1-5H3/b17-14+

AuxInfo 1/0/N:14,15,12,13,11,20,23,22,21,18,8,19,17,7,16,10,9,1,2,3,6,5,4,24,26,25,27/E:(3,4)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;w7;d8;s9;s10;s10;;;s2s7;s1;s8;s9s18;s14;s17;s20s21;s15;s3s23;d5;d6;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.6025,2.4976,0;1.3789,5.3672,0;2.6054,3.4976,0;.8815,6.2347,0;3.4729,3.995,0;1.384,7.0993,0;-.1185,6.2377,0;-4.83,-.6422,0;-4.1147,1.3681,0;1.735,2.0001,0;-1.7328,-.0038,0;.8764,4.5027,0;1.7409,4.0001,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-3.2502,1.8707,0;-2.3856,2.3732,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;3.0348,2.2463,0;1.8789,5.3658,0;3.7217,3.5613,0;3.2242,4.4288,0;3.9067,4.2437,0;1.8163,6.848,0;.9517,7.3506,0;1.6353,7.5315,0;-.1171,6.7377,0;-.12,5.7377,0;-.6185,6.2392,0;-4.3973,-.3916,0;-5.2626,-.8929,0;-5.0806,-.2096,0;-4.366,1.8004,0;-4.547,1.1168,0;-3.8634,.9358,0;1.9837,1.5664,0;1.4863,2.4339,0;-1.4822,-.4364,0;-1.9834,.4289,0;.6251,4.0704,0;.4441,4.754,0;1.4896,3.5679,0;1.9922,4.4324,0;-4.0781,-1.9402,0;-4.7613,-1.7582,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-2.9989,1.4384,0;-3.5014,2.3029,0;-2.3871,2.8732,0;2.1662,.2456,0;

Duplicates DB16933_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p0_t0.sdf

Formula	C₂₃H₃₅NO₃
MW	373.53
InChIKey	FWRXHQONRMSHII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	5.8679
PSA	66.4
MR	113.439
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.28468
PM7_Total_Energy_ev	-4369.62314
PM7_Electronic_Energy_ev	-40288.21126
PM7_Dipole_Debye	4.64411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	397.92
PM7_COSMO_Volue_cubic_ang	519.77
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	3.535038628944505
OPENEYE_Name	2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-hydroxy-5-pentyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)O)CC=C(C)CCC=C(C)C)NCC)CCCCC
Canonical_SMILES	CCCCCC1=C(NCC)C(=O)C(=C(C1=O)O)C/C=C(/CCC=C(C)C)C
InChI	1/C23H35NO3/c1-6-8-9-13-18-20(24-7-2)21(25)19(23(27)22(18)26)15-14-17(5)12-10-11-16(3)4/h11,14,24,27H,6-10,12-13,15H2,1-5H3
InChI_3D	1S/C23H35NO3/c1-6-8-9-13-18-20(24-7-2)21(25)19(23(27)22(18)26)15-14-17(5)12-10-11-16(3)4/h11,14,24,27H,6-10,12-13,15H2,1-5H3/b17-14+
AuxInfo	1/0/N:14,15,12,13,11,20,23,22,21,18,8,19,17,7,16,10,9,1,2,3,6,5,4,24,26,25,27/E:(3,4)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;w7;d8;s9;s10;s10;;;s2s7;s1;s8;s9s18;s14;s17;s20s21;s15;s3s23;d5;d6;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.6025,2.4976,0;1.3789,5.3672,0;2.6054,3.4976,0;.8815,6.2347,0;3.4729,3.995,0;1.384,7.0993,0;-.1185,6.2377,0;-4.83,-.6422,0;-4.1147,1.3681,0;1.735,2.0001,0;-1.7328,-.0038,0;.8764,4.5027,0;1.7409,4.0001,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-3.2502,1.8707,0;-2.3856,2.3732,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;3.0348,2.2463,0;1.8789,5.3658,0;3.7217,3.5613,0;3.2242,4.4288,0;3.9067,4.2437,0;1.8163,6.848,0;.9517,7.3506,0;1.6353,7.5315,0;-.1171,6.7377,0;-.12,5.7377,0;-.6185,6.2392,0;-4.3973,-.3916,0;-5.2626,-.8929,0;-5.0806,-.2096,0;-4.366,1.8004,0;-4.547,1.1168,0;-3.8634,.9358,0;1.9837,1.5664,0;1.4863,2.4339,0;-1.4822,-.4364,0;-1.9834,.4289,0;.6251,4.0704,0;.4441,4.754,0;1.4896,3.5679,0;1.9922,4.4324,0;-4.0781,-1.9402,0;-4.7613,-1.7582,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-2.9989,1.4384,0;-3.5014,2.3029,0;-2.3871,2.8732,0;2.1662,.2456,0;
Duplicates	DB16933_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16933_p0_t0.sdf