CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13012_p0 (10777)

Formula C₂₀H₃₅NO₂

MW 321.5

InChIKey MDEJTPWQNNMAQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.8037

PSA 66.48

MR 95.949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.62255

PM7_Total_Energy_ev -3706.37832

PM7_Electronic_Energy_ev -34089.57016

PM7_Dipole_Debye 2.5927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev 1.119

PM7_COSMO_Area_square_ang 341.06

PM7_COSMO_Volue_cubic_ang 437.72

PM7_Electron_Affinity_ev -1.119

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 10.636

PM7_Global_Hardness_ev 5.318

PM7_Global_Softness_ev 0.188040616773223

PM7_Chemical_Potential_ev -4.199

PM7_Electronigativity_ev 4.199

PM7_Back_Donation_Energy_ev -1.3295

PM7_Electrophilicity_ev 1.6577285633696879

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

SMILES C1(=C)CCC2C1(CCC(C2CN)C3(CCC(CC3CO)O)C)C

Canonical_SMILES NC[C@@H]1[C@H](CC[C@]2([C@H]1CCC2=C)C)[C@@]1(C)CC[C@@H](C[C@@H]1CO)O

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

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/t14-,15+,16+,17+,18+,19-,20+/m1/s1

AuxInfo 1/0/N:2,17,18,3,4,6,5,8,7,9,19,20,1,12,14,13,10,11,15,16,21,23,22/rA:58cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.4697,4.0871,0;3.132,3.5291,0;-4.8997,-1.6295,0;-5.5355,1.9718,0;

Duplicates DB13012_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p0.sdf

Formula	C₂₀H₃₅NO₂
MW	321.5
InChIKey	MDEJTPWQNNMAQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.8037
PSA	66.48
MR	95.949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.62255
PM7_Total_Energy_ev	-3706.37832
PM7_Electronic_Energy_ev	-34089.57016
PM7_Dipole_Debye	2.5927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	1.119
PM7_COSMO_Area_square_ang	341.06
PM7_COSMO_Volue_cubic_ang	437.72
PM7_Electron_Affinity_ev	-1.119
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	10.636
PM7_Global_Hardness_ev	5.318
PM7_Global_Softness_ev	0.188040616773223
PM7_Chemical_Potential_ev	-4.199
PM7_Electronigativity_ev	4.199
PM7_Back_Donation_Energy_ev	-1.3295
PM7_Electrophilicity_ev	1.6577285633696879
OPENEYE_Name	(1~{S},3~{S},4~{R})-4-[(3~{a}~{S},4~{R},5~{S},7~{a}~{S})-4-(aminomethyl)-7~{a}-methyl-1-methylene-3,3~{a},4,5,6,7-hexahydro-2~{H}-inden-5-yl]-3-(hydroxymethyl)-4-methyl-cyclohexanol
SMILES	C1(=C)CCC2C1(CCC(C2CN)C3(CCC(CC3CO)O)C)C
Canonical_SMILES	NC[C@@H]1[C@H](CC[C@]2([C@H]1CCC2=C)C)[C@@]1(C)CC[C@@H](C[C@@H]1CO)O
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
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/t14-,15+,16+,17+,18+,19-,20+/m1/s1
AuxInfo	1/0/N:2,17,18,3,4,6,5,8,7,9,19,20,1,12,14,13,10,11,15,16,21,23,22/rA:58cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.4697,4.0871,0;3.132,3.5291,0;-4.8997,-1.6295,0;-5.5355,1.9718,0;
Duplicates	DB13012_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13012_p0.sdf