CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00804_p0 (910)

Formula C₁₉H₃₅NO₂

MW 309.49

InChIKey CURUTKGFNZGFSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 4.4022

PSA 29.54

MR 93.14

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.39042

PM7_Total_Energy_ev -3584.4647

PM7_Electronic_Energy_ev -30985.6927

PM7_Dipole_Debye 3.21471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev 1.273

PM7_COSMO_Area_square_ang 361.45

PM7_COSMO_Volue_cubic_ang 429.27

PM7_Electron_Affinity_ev -1.273

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 9.982

PM7_Global_Hardness_ev 4.991

PM7_Global_Softness_ev 0.2003606491685033

PM7_Chemical_Potential_ev -3.718

PM7_Electronigativity_ev 3.718

PM7_Back_Donation_Energy_ev -1.24775

PM7_Electrophilicity_ev 1.3848451212181927

OPENEYE_Name 2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate

SMILES C(=O)(C1(CCCCC1)C2CCCCC2)OCCN(CC)CC

Canonical_SMILES CCN(CCOC(=O)C1(CCCCC1)C1CCCCC1)CC

InChI 1/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3

InChI_3D 1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3

AuxInfo 1/0/N:14,15,16,17,2,3,4,5,6,7,8,9,10,11,18,19,12,1,13,20,21,22/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s5;s6;s7;s8s9;s1s10s11s12;;;s14;s15;;s18;s16s17s18;d1;s1s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-2.255,2.0104,0;;-1.1275,5.3592,0;-.8675,.4975,0;.8675,.4975,0;-1.995,4.8617,0;-.26,4.8617,0;-.8675,1.5027,0;.8675,1.5027,0;-1.995,3.8565,0;-.26,3.8565,0;0,2.0104,0;-1.1275,3.3488,0;-7.1413,.2428,0;-4.492,-1.9891,0;-6.1568,.0672,0;-4.8322,-1.0487,0;-4.5281,.6564,0;-3.8838,1.4212,0;-5.1724,-.1084,0;-1.9149,1.07,0;-3.2395,2.186,0;.321,-.3833,0;-.321,-.3833,0;-.8065,5.7425,0;-1.4485,5.7425,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1651,5.3318,0;-2.4875,4.7753,0;.2325,4.7753,0;-.0899,5.3318,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4872,3.9443,0;-2.1679,3.3873,0;-.0872,3.3873,0;.2322,3.9443,0;.3221,2.3928,0;-7.0535,.735,0;-7.2291,-.2494,0;-7.6335,.3306,0;-4.0218,-1.819,0;-4.9622,-2.1592,0;-4.3219,-2.4593,0;-6.2446,-.425,0;-6.069,.5595,0;-5.3024,-1.2188,0;-4.362,-.8786,0;-4.9105,.9786,0;-4.1457,.3343,0;-4.2662,1.7434,0;-3.5014,1.0991,0;

Duplicates DB00804_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p0.sdf

Formula	C₁₉H₃₅NO₂
MW	309.49
InChIKey	CURUTKGFNZGFSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	4.4022
PSA	29.54
MR	93.14
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.39042
PM7_Total_Energy_ev	-3584.4647
PM7_Electronic_Energy_ev	-30985.6927
PM7_Dipole_Debye	3.21471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	1.273
PM7_COSMO_Area_square_ang	361.45
PM7_COSMO_Volue_cubic_ang	429.27
PM7_Electron_Affinity_ev	-1.273
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	9.982
PM7_Global_Hardness_ev	4.991
PM7_Global_Softness_ev	0.2003606491685033
PM7_Chemical_Potential_ev	-3.718
PM7_Electronigativity_ev	3.718
PM7_Back_Donation_Energy_ev	-1.24775
PM7_Electrophilicity_ev	1.3848451212181927
OPENEYE_Name	2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate
SMILES	C(=O)(C1(CCCCC1)C2CCCCC2)OCCN(CC)CC
Canonical_SMILES	CCN(CCOC(=O)C1(CCCCC1)C1CCCCC1)CC
InChI	1/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
InChI_3D	1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
AuxInfo	1/0/N:14,15,16,17,2,3,4,5,6,7,8,9,10,11,18,19,12,1,13,20,21,22/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s5;s6;s7;s8s9;s1s10s11s12;;;s14;s15;;s18;s16s17s18;d1;s1s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-2.255,2.0104,0;;-1.1275,5.3592,0;-.8675,.4975,0;.8675,.4975,0;-1.995,4.8617,0;-.26,4.8617,0;-.8675,1.5027,0;.8675,1.5027,0;-1.995,3.8565,0;-.26,3.8565,0;0,2.0104,0;-1.1275,3.3488,0;-7.1413,.2428,0;-4.492,-1.9891,0;-6.1568,.0672,0;-4.8322,-1.0487,0;-4.5281,.6564,0;-3.8838,1.4212,0;-5.1724,-.1084,0;-1.9149,1.07,0;-3.2395,2.186,0;.321,-.3833,0;-.321,-.3833,0;-.8065,5.7425,0;-1.4485,5.7425,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1651,5.3318,0;-2.4875,4.7753,0;.2325,4.7753,0;-.0899,5.3318,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4872,3.9443,0;-2.1679,3.3873,0;-.0872,3.3873,0;.2322,3.9443,0;.3221,2.3928,0;-7.0535,.735,0;-7.2291,-.2494,0;-7.6335,.3306,0;-4.0218,-1.819,0;-4.9622,-2.1592,0;-4.3219,-2.4593,0;-6.2446,-.425,0;-6.069,.5595,0;-5.3024,-1.2188,0;-4.362,-.8786,0;-4.9105,.9786,0;-4.1457,.3343,0;-4.2662,1.7434,0;-3.5014,1.0991,0;
Duplicates	DB00804_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00804_p0.sdf