CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13488_p0 (11245)

Formula C₁₉H₃₁NO

MW 289.46

InChIKey FYJJXENSONZJRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.2904

PSA 12.47

MR 90.997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.7261

PM7_Total_Energy_ev -3233.77296

PM7_Electronic_Energy_ev -26865.56631

PM7_Dipole_Debye 2.54217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev 0.405

PM7_COSMO_Area_square_ang 350.6

PM7_COSMO_Volue_cubic_ang 407.35

PM7_Electron_Affinity_ev -0.405

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.1565

PM7_Electronigativity_ev 4.1565

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 1.8937292831305492

OPENEYE_Name 3-(1-benzylcycloheptoxy)-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1ccc(cc1)CC2(CCCCCC2)OCCCN(C)C

Canonical_SMILES CN(CCCOC1(CCCCCC1)Cc1ccccc1)C

InChI 1/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3

InChI_3D 1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3

AuxInfo 1/0/N:14,15,7,8,1,2,3,9,10,17,4,5,11,12,18,19,16,6,13,20,21/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;s11s12;;;s6s13;;s17;s17;s14s15s18;s13s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:5.6559,-3.8934,0;4.825,-4.4498,0;5.5954,-2.8952,0;3.9243,-4.0034,0;4.6948,-2.4488,0;3.8547,-3.0006,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;-1.9365,-4.9615,0;-1.5355,-3.2766,0;2.9587,-2.5565,0;.6961,-4.6979,0;-.2767,-4.4663,0;.9276,-3.7251,0;-1.2496,-4.2348,0;1.1592,-2.7522,0;6.1039,-4.1155,0;4.8574,-4.9487,0;6.0121,-2.6189,0;3.5088,-4.2815,0;4.6646,-1.9497,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;-1.5731,-5.305,0;-2.2998,-4.6181,0;-2.2799,-5.3249,0;-2.0146,-3.4195,0;-1.0563,-3.1336,0;-1.6784,-2.7974,0;2.7366,-3.0045,0;3.1807,-2.1086,0;1.1825,-4.8136,0;.5803,-5.1843,0;-.3925,-4.9528,0;-.161,-3.9799,0;.4412,-3.6093,0;1.414,-3.8408,0;

Duplicates DB13488_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p0.sdf

Formula	C₁₉H₃₁NO
MW	289.46
InChIKey	FYJJXENSONZJRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.2904
PSA	12.47
MR	90.997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.7261
PM7_Total_Energy_ev	-3233.77296
PM7_Electronic_Energy_ev	-26865.56631
PM7_Dipole_Debye	2.54217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	0.405
PM7_COSMO_Area_square_ang	350.6
PM7_COSMO_Volue_cubic_ang	407.35
PM7_Electron_Affinity_ev	-0.405
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.1565
PM7_Electronigativity_ev	4.1565
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	1.8937292831305492
OPENEYE_Name	3-(1-benzylcycloheptoxy)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1ccc(cc1)CC2(CCCCCC2)OCCCN(C)C
Canonical_SMILES	CN(CCCOC1(CCCCCC1)Cc1ccccc1)C
InChI	1/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3
InChI_3D	1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3
AuxInfo	1/0/N:14,15,7,8,1,2,3,9,10,17,4,5,11,12,18,19,16,6,13,20,21/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;s11s12;;;s6s13;;s17;s17;s14s15s18;s13s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:5.6559,-3.8934,0;4.825,-4.4498,0;5.5954,-2.8952,0;3.9243,-4.0034,0;4.6948,-2.4488,0;3.8547,-3.0006,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;-1.9365,-4.9615,0;-1.5355,-3.2766,0;2.9587,-2.5565,0;.6961,-4.6979,0;-.2767,-4.4663,0;.9276,-3.7251,0;-1.2496,-4.2348,0;1.1592,-2.7522,0;6.1039,-4.1155,0;4.8574,-4.9487,0;6.0121,-2.6189,0;3.5088,-4.2815,0;4.6646,-1.9497,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;-1.5731,-5.305,0;-2.2998,-4.6181,0;-2.2799,-5.3249,0;-2.0146,-3.4195,0;-1.0563,-3.1336,0;-1.6784,-2.7974,0;2.7366,-3.0045,0;3.1807,-2.1086,0;1.1825,-4.8136,0;.5803,-5.1843,0;-.3925,-4.9528,0;-.161,-3.9799,0;.4412,-3.6093,0;1.414,-3.8408,0;
Duplicates	DB13488_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p0.sdf