CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13012_p7 (10778)

Formula C₂₀H₃₆NO₂

MW 322.51

InChIKey MDEJTPWQNNMAQF-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 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.3866

PSA 68.1

MR 97.2067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.20309

PM7_Total_Energy_ev -3713.328

PM7_Electronic_Energy_ev -34516.35756

PM7_Dipole_Debye 14.48263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.406

PM7_LUMO_Energy_ev -3.582

PM7_COSMO_Area_square_ang 343.16

PM7_COSMO_Volue_cubic_ang 440.15

PM7_Electron_Affinity_ev 3.582

PM7_Ionization_Energy_ev 12.406

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -7.994

PM7_Electronigativity_ev 7.994

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 7.242071169537625

OPENEYE_Name [(3~{a}~{S},4~{R},5~{S},7~{a}~{S})-5-[(1~{R},2~{S},4~{S})-4-hydroxy-2-(hydroxymethyl)-1-methyl-cyclohexyl]-7~{a}-methyl-1-methylene-3,3~{a},4,5,6,7-hexahydro-2~{H}-inden-4-yl]methylammonium

SMILES C1(=C)CCC2C1(CCC(C2C[NH3+])C3(CCC(CC3CO)O)C)C

Canonical_SMILES OC[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]1CC[C@]2([C@H]([C@@H]1C[NH3+])CCC2=C)C

InChI 1/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/p+1/fC20H36NO2/h21H/q+1

InChI_3D 1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/p+1/t14-,15+,16+,17+,18+,19-,20+/m1/s1

AuxInfo 1/1/N:2,17,18,3,4,6,5,8,7,9,19,20,1,12,14,13,10,11,15,16,21,23,22/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;;s5;s6;;s4;s5;s9;s10s11;s6s9;s1s7s10;s8s11s12;s15;s16;s13;s12;s19;s14;s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s21;/rC:2.6938,-.3126,0;3.2345,-1.977,0;3.2858,.5022,0;2.6938,1.3168,0;;-2.024,-1.0192,0;.868,-.4979,0;-1.3809,-.2466,0;-3.3575,.0909,0;1.736,1.0058,0;0,1.0058,0;-2.7144,.8634,0;.868,1.5137,0;-3.0091,-.8465,0;1.736,-.0013,0;-1.7228,.6986,0;1.9154,-1.7421,0;-1.7331,2.4485,0;1.9955,2.8521,0;-4.235,1.7295,0;2.6398,3.6169,0;-4.731,-1.1588,0;-5.104,2.2244,0;3.7236,-2.081,0;2.8999,-2.3485,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-.1701,-.4702,0;-.4925,.0864,0;-2.1941,-1.4894,0;-1.5903,-1.2679,0;1.1887,-.8815,0;.5468,-.8811,0;-1.0588,-.629,0;-.9479,.0034,0;-3.6807,.4723,0;-3.789,-.1617,0;1.3023,.7571,0;-.1728,1.475,0;-2.547,1.3346,0;.5459,1.8961,0;-3.0076,-1.3465,0;2.4128,-1.6908,0;1.4181,-1.7933,0;1.9667,-2.2394,0;-2.2331,2.4456,0;-1.2331,2.4515,0;-1.736,2.9485,0;2.3779,2.53,0;1.6131,3.1742,0;-4.4825,1.295,0;-3.9876,2.164,0;3.0221,3.2948,0;2.2574,3.939,0;-4.8997,-1.6295,0;-5.5355,1.9718,0;2.9619,3.9993,0;

Duplicates DB13012_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p7.sdf

Formula	C₂₀H₃₆NO₂
MW	322.51
InChIKey	MDEJTPWQNNMAQF-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	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.3866
PSA	68.1
MR	97.2067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.20309
PM7_Total_Energy_ev	-3713.328
PM7_Electronic_Energy_ev	-34516.35756
PM7_Dipole_Debye	14.48263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.406
PM7_LUMO_Energy_ev	-3.582
PM7_COSMO_Area_square_ang	343.16
PM7_COSMO_Volue_cubic_ang	440.15
PM7_Electron_Affinity_ev	3.582
PM7_Ionization_Energy_ev	12.406
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-7.994
PM7_Electronigativity_ev	7.994
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	7.242071169537625
OPENEYE_Name	[(3~{a}~{S},4~{R},5~{S},7~{a}~{S})-5-[(1~{R},2~{S},4~{S})-4-hydroxy-2-(hydroxymethyl)-1-methyl-cyclohexyl]-7~{a}-methyl-1-methylene-3,3~{a},4,5,6,7-hexahydro-2~{H}-inden-4-yl]methylammonium
SMILES	C1(=C)CCC2C1(CCC(C2C[NH3+])C3(CCC(CC3CO)O)C)C
Canonical_SMILES	OC[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]1CC[C@]2([C@H]([C@@H]1C[NH3+])CCC2=C)C
InChI	1/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/p+1/fC20H36NO2/h21H/q+1
InChI_3D	1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/p+1/t14-,15+,16+,17+,18+,19-,20+/m1/s1
AuxInfo	1/1/N:2,17,18,3,4,6,5,8,7,9,19,20,1,12,14,13,10,11,15,16,21,23,22/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;;s5;s6;;s4;s5;s9;s10s11;s6s9;s1s7s10;s8s11s12;s15;s16;s13;s12;s19;s14;s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s21;/rC:2.6938,-.3126,0;3.2345,-1.977,0;3.2858,.5022,0;2.6938,1.3168,0;;-2.024,-1.0192,0;.868,-.4979,0;-1.3809,-.2466,0;-3.3575,.0909,0;1.736,1.0058,0;0,1.0058,0;-2.7144,.8634,0;.868,1.5137,0;-3.0091,-.8465,0;1.736,-.0013,0;-1.7228,.6986,0;1.9154,-1.7421,0;-1.7331,2.4485,0;1.9955,2.8521,0;-4.235,1.7295,0;2.6398,3.6169,0;-4.731,-1.1588,0;-5.104,2.2244,0;3.7236,-2.081,0;2.8999,-2.3485,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-.1701,-.4702,0;-.4925,.0864,0;-2.1941,-1.4894,0;-1.5903,-1.2679,0;1.1887,-.8815,0;.5468,-.8811,0;-1.0588,-.629,0;-.9479,.0034,0;-3.6807,.4723,0;-3.789,-.1617,0;1.3023,.7571,0;-.1728,1.475,0;-2.547,1.3346,0;.5459,1.8961,0;-3.0076,-1.3465,0;2.4128,-1.6908,0;1.4181,-1.7933,0;1.9667,-2.2394,0;-2.2331,2.4456,0;-1.2331,2.4515,0;-1.736,2.9485,0;2.3779,2.53,0;1.6131,3.1742,0;-4.4825,1.295,0;-3.9876,2.164,0;3.0221,3.2948,0;2.2574,3.939,0;-4.8997,-1.6295,0;-5.5355,1.9718,0;2.9619,3.9993,0;
Duplicates	DB13012_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p7.sdf