CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13678_p7 (11458)

Formula C₂₀H₃₆NO₂

MW 322.51

InChIKey MNSQDVCVWNXBFQ-HBMVIBDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 6

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 5.29

logP 4.6984

PSA 30.74

MR 100.711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.47294

PM7_Total_Energy_ev -3714.81625

PM7_Electronic_Energy_ev -34496.5197

PM7_Dipole_Debye 12.9252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.053

PM7_LUMO_Energy_ev -3.657

PM7_COSMO_Area_square_ang 340.02

PM7_COSMO_Volue_cubic_ang 442.75

PM7_Electron_Affinity_ev 3.657

PM7_Ionization_Energy_ev 13.053

PM7_Energy_Gap_ev 9.396

PM7_Global_Hardness_ev 4.698

PM7_Global_Softness_ev 0.21285653469561516

PM7_Chemical_Potential_ev -8.355

PM7_Electronigativity_ev 8.355

PM7_Back_Donation_Energy_ev -1.1745

PM7_Electrophilicity_ev 7.42933429118774

OPENEYE_Name 2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexanecarboxylate

SMILES C(=O)(C1(CCCCC1)C2CCCCC2)OCC[NH+]3CCCCC3

Canonical_SMILES O=C(C1(CCCCC1)C1CCCCC1)OCC[NH+]1CCCCC1

InChI 1/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2/p+1/fC20H36NO2/h21H/q+1

InChI_3D 1S/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2/p+1

AuxInfo 1/1/N:2,3,8,4,5,6,7,9,10,11,12,13,14,15,16,19,20,17,1,18,21,22,23/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;s8;s8;s4;s5;s6;s7;s9;s10;s11s12;s1s13s14s17;;s19;s15s16s19;d1;s1s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s20;s20;s21;/rC:-3.4006,4.7027,0;-5.6556,2.6923,0;-4.5281,8.0515,0;-4.7881,3.1898,0;-6.5231,3.1898,0;-3.6606,7.554,0;-5.3956,7.554,0;;-.8675,.4975,0;.8675,.4975,0;-4.7881,4.195,0;-6.5231,4.195,0;-3.6606,6.5488,0;-5.3956,6.5488,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6556,4.7027,0;-4.5281,6.0411,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-3.7407,3.7624,0;-2.4161,4.8783,0;-5.9766,2.309,0;-5.3346,2.309,0;-4.8491,8.4348,0;-4.2071,8.4348,0;-4.618,2.7197,0;-4.2956,3.2762,0;-7.0156,3.2762,0;-6.6932,2.7197,0;-3.4905,8.0242,0;-3.1681,7.4676,0;-5.8881,7.4676,0;-5.5657,8.0242,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.2959,4.1072,0;-4.6152,4.6642,0;-6.6959,4.6642,0;-7.0153,4.1072,0;-3.1683,6.6366,0;-3.4877,6.0796,0;-5.5684,6.0796,0;-5.8878,6.6366,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.9777,5.0851,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;

Duplicates DB13678_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p7.sdf

Formula	C₂₀H₃₆NO₂
MW	322.51
InChIKey	MNSQDVCVWNXBFQ-HBMVIBDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	6
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	5.29
logP	4.6984
PSA	30.74
MR	100.711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.47294
PM7_Total_Energy_ev	-3714.81625
PM7_Electronic_Energy_ev	-34496.5197
PM7_Dipole_Debye	12.9252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.053
PM7_LUMO_Energy_ev	-3.657
PM7_COSMO_Area_square_ang	340.02
PM7_COSMO_Volue_cubic_ang	442.75
PM7_Electron_Affinity_ev	3.657
PM7_Ionization_Energy_ev	13.053
PM7_Energy_Gap_ev	9.396
PM7_Global_Hardness_ev	4.698
PM7_Global_Softness_ev	0.21285653469561516
PM7_Chemical_Potential_ev	-8.355
PM7_Electronigativity_ev	8.355
PM7_Back_Donation_Energy_ev	-1.1745
PM7_Electrophilicity_ev	7.42933429118774
OPENEYE_Name	2-piperidin-1-ium-1-ylethyl 1-cyclohexylcyclohexanecarboxylate
SMILES	C(=O)(C1(CCCCC1)C2CCCCC2)OCC[NH+]3CCCCC3
Canonical_SMILES	O=C(C1(CCCCC1)C1CCCCC1)OCC[NH+]1CCCCC1
InChI	1/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2/p+1/fC20H36NO2/h21H/q+1
InChI_3D	1S/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2/p+1
AuxInfo	1/1/N:2,3,8,4,5,6,7,9,10,11,12,13,14,15,16,19,20,17,1,18,21,22,23/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;;s8;s8;s4;s5;s6;s7;s9;s10;s11s12;s1s13s14s17;;s19;s15s16s19;d1;s1s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s20;s20;s21;/rC:-3.4006,4.7027,0;-5.6556,2.6923,0;-4.5281,8.0515,0;-4.7881,3.1898,0;-6.5231,3.1898,0;-3.6606,7.554,0;-5.3956,7.554,0;;-.8675,.4975,0;.8675,.4975,0;-4.7881,4.195,0;-6.5231,4.195,0;-3.6606,6.5488,0;-5.3956,6.5488,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6556,4.7027,0;-4.5281,6.0411,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-3.7407,3.7624,0;-2.4161,4.8783,0;-5.9766,2.309,0;-5.3346,2.309,0;-4.8491,8.4348,0;-4.2071,8.4348,0;-4.618,2.7197,0;-4.2956,3.2762,0;-7.0156,3.2762,0;-6.6932,2.7197,0;-3.4905,8.0242,0;-3.1681,7.4676,0;-5.8881,7.4676,0;-5.5657,8.0242,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.2959,4.1072,0;-4.6152,4.6642,0;-6.6959,4.6642,0;-7.0153,4.1072,0;-3.1683,6.6366,0;-3.4877,6.0796,0;-5.5684,6.0796,0;-5.8878,6.6366,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.9777,5.0851,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;
Duplicates	DB13678_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13678_p7.sdf