CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11186_p7 (9061)

Formula C₂₀H₃₂NO₃

MW 334.48

InChIKey CFJMRBQWBDQYMK-NHLANMSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 1.9829

PSA 39.97

MR 98.1917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.42406

PM7_Total_Energy_ev -3954.70866

PM7_Electronic_Energy_ev -35737.61094

PM7_Dipole_Debye 9.83192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.589

PM7_LUMO_Energy_ev -3.45

PM7_COSMO_Area_square_ang 342.73

PM7_COSMO_Volue_cubic_ang 451.71

PM7_Electron_Affinity_ev 3.45

PM7_Ionization_Energy_ev 12.589

PM7_Energy_Gap_ev 9.139

PM7_Global_Hardness_ev 4.5695

PM7_Global_Softness_ev 0.218842324105482

PM7_Chemical_Potential_ev -8.0195

PM7_Electronigativity_ev 8.0195

PM7_Back_Donation_Energy_ev -1.142375

PM7_Electrophilicity_ev 7.0371353813327495

OPENEYE_Name diethyl-[2-[2-(1-phenylcyclopentanecarbonyl)oxyethoxy]ethyl]ammonium

SMILES c1ccc(cc1)C2(CCCC2)C(=O)OCCOCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC

InChI 1/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3/p+1/fC20H32NO3/h21H/q+1

InChI_3D 1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,15,16,1,2,3,8,9,4,5,10,11,17,18,20,19,6,7,12,21,22,24,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s6s7s10s11;;;s13;s14;;s17;;s19;s15s16s17;d7;s7s19;s18s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9943,3.6539,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-7.152,.1116,0;-9.3537,1.8871,0;-7.2585,1.1059,0;-8.3593,1.9937,0;-6.3707,2.2068,0;-5.3764,2.3133,0;-2.3935,2.6329,0;-3.3878,2.5264,0;-7.365,2.1002,0;-1.5837,4.4617,0;-1.3992,2.7395,0;-4.3821,2.4199,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6953,4.9732,0;1.834,4.3189,0;.3641,5.645,0;1.0297,5.5746,0;1.4698,3.4992,0;.8898,3.1649,0;-.687,4.5821,0;-.416,5.1944,0;-6.6548,.1649,0;-7.6491,.0583,0;-7.0987,-.3855,0;-9.4069,2.3843,0;-9.3004,1.39,0;-9.8508,1.8339,0;-7.7557,1.0526,0;-6.7613,1.1592,0;-8.4126,2.4908,0;-8.3061,1.4965,0;-6.424,2.7039,0;-6.3175,1.7096,0;-5.4297,2.8105,0;-5.3232,1.8162,0;-2.4468,3.1301,0;-2.3402,2.1358,0;-3.3345,2.0292,0;-3.4411,3.0236,0;-7.4183,2.5974,0;

Duplicates DB11186_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p7.sdf

Formula	C₂₀H₃₂NO₃
MW	334.48
InChIKey	CFJMRBQWBDQYMK-NHLANMSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	1.9829
PSA	39.97
MR	98.1917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.42406
PM7_Total_Energy_ev	-3954.70866
PM7_Electronic_Energy_ev	-35737.61094
PM7_Dipole_Debye	9.83192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.589
PM7_LUMO_Energy_ev	-3.45
PM7_COSMO_Area_square_ang	342.73
PM7_COSMO_Volue_cubic_ang	451.71
PM7_Electron_Affinity_ev	3.45
PM7_Ionization_Energy_ev	12.589
PM7_Energy_Gap_ev	9.139
PM7_Global_Hardness_ev	4.5695
PM7_Global_Softness_ev	0.218842324105482
PM7_Chemical_Potential_ev	-8.0195
PM7_Electronigativity_ev	8.0195
PM7_Back_Donation_Energy_ev	-1.142375
PM7_Electrophilicity_ev	7.0371353813327495
OPENEYE_Name	diethyl-[2-[2-(1-phenylcyclopentanecarbonyl)oxyethoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C2(CCCC2)C(=O)OCCOCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC
InChI	1/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3/p+1/fC20H32NO3/h21H/q+1
InChI_3D	1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,15,16,1,2,3,8,9,4,5,10,11,17,18,20,19,6,7,12,21,22,24,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s6s7s10s11;;;s13;s14;;s17;;s19;s15s16s17;d7;s7s19;s18s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9943,3.6539,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-7.152,.1116,0;-9.3537,1.8871,0;-7.2585,1.1059,0;-8.3593,1.9937,0;-6.3707,2.2068,0;-5.3764,2.3133,0;-2.3935,2.6329,0;-3.3878,2.5264,0;-7.365,2.1002,0;-1.5837,4.4617,0;-1.3992,2.7395,0;-4.3821,2.4199,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6953,4.9732,0;1.834,4.3189,0;.3641,5.645,0;1.0297,5.5746,0;1.4698,3.4992,0;.8898,3.1649,0;-.687,4.5821,0;-.416,5.1944,0;-6.6548,.1649,0;-7.6491,.0583,0;-7.0987,-.3855,0;-9.4069,2.3843,0;-9.3004,1.39,0;-9.8508,1.8339,0;-7.7557,1.0526,0;-6.7613,1.1592,0;-8.4126,2.4908,0;-8.3061,1.4965,0;-6.424,2.7039,0;-6.3175,1.7096,0;-5.4297,2.8105,0;-5.3232,1.8162,0;-2.4468,3.1301,0;-2.3402,2.1358,0;-3.3345,2.0292,0;-3.4411,3.0236,0;-7.4183,2.5974,0;
Duplicates	DB11186_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11186_p7.sdf