CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15785_p0 (12613)

Formula C₁₇H₃₁NO

MW 265.44

InChIKey BZRYYBWNOUALTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

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 2.95

logP 3.7273

PSA 12.47

MR 82.852

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.88554

PM7_Total_Energy_ev -2987.16253

PM7_Electronic_Energy_ev -23904.82154

PM7_Dipole_Debye 1.13613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev 1.359

PM7_COSMO_Area_square_ang 328.76

PM7_COSMO_Volue_cubic_ang 383.9

PM7_Electron_Affinity_ev -1.359

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 9.987

PM7_Global_Hardness_ev 4.9935

PM7_Global_Softness_ev 0.20026033843997196

PM7_Chemical_Potential_ev -3.6345

PM7_Electronigativity_ev 3.6345

PM7_Back_Donation_Energy_ev -1.248375

PM7_Electrophilicity_ev 1.3226785070591769

OPENEYE_Name 2-[2-[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-~{N},~{N}-diethyl-ethanamine

SMILES C1=C(C2CC(C1)C2(C)C)CCOCCN(CC)CC

Canonical_SMILES CCN(CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C)CC

InChI 1/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3

InChI_3D 1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1

AuxInfo 1/0/N:10,11,8,9,13,14,1,3,12,15,16,17,4,2,6,5,7,18,19/E:(1,2)(3,4)(5,6)/rA:50cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4;s5s6;s7;s7;;;s2;s10;s11;;s12;s15;s13s14s15;s16s17;s1;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.5015,-.8686,0;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;4.8735,-6.7143,0;1.8735,-8.4463,0;.3735,-2.3841,0;3.8735,-6.7143,0;2.3735,-7.5803,0;2.3735,-5.8483,0;.8735,-3.2502,0;1.8735,-4.9822,0;2.8735,-6.7143,0;1.3735,-4.1162,0;.5,-.0007,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;4.8735,-6.2143,0;4.8735,-7.2143,0;5.3735,-6.7143,0;2.3065,-8.6963,0;1.4404,-8.1963,0;1.6235,-8.8793,0;.8065,-2.1342,0;-.0595,-2.6341,0;3.8735,-7.2143,0;3.8735,-6.2143,0;1.9404,-7.3303,0;2.8065,-7.8303,0;2.8065,-5.5983,0;1.9405,-6.0983,0;1.3065,-3.0002,0;.4405,-3.5002,0;1.4405,-5.2322,0;2.3065,-4.7322,0;

Duplicates DB15785_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15785_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15785_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15785_p0.sdf

Formula	C₁₇H₃₁NO
MW	265.44
InChIKey	BZRYYBWNOUALTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
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	2.95
logP	3.7273
PSA	12.47
MR	82.852
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.88554
PM7_Total_Energy_ev	-2987.16253
PM7_Electronic_Energy_ev	-23904.82154
PM7_Dipole_Debye	1.13613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	1.359
PM7_COSMO_Area_square_ang	328.76
PM7_COSMO_Volue_cubic_ang	383.9
PM7_Electron_Affinity_ev	-1.359
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	9.987
PM7_Global_Hardness_ev	4.9935
PM7_Global_Softness_ev	0.20026033843997196
PM7_Chemical_Potential_ev	-3.6345
PM7_Electronigativity_ev	3.6345
PM7_Back_Donation_Energy_ev	-1.248375
PM7_Electrophilicity_ev	1.3226785070591769
OPENEYE_Name	2-[2-[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-~{N},~{N}-diethyl-ethanamine
SMILES	C1=C(C2CC(C1)C2(C)C)CCOCCN(CC)CC
Canonical_SMILES	CCN(CCOCCC1=CC[C@H]2C[C@@H]1C2(C)C)CC
InChI	1/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3
InChI_3D	1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1
AuxInfo	1/0/N:10,11,8,9,13,14,1,3,12,15,16,17,4,2,6,5,7,18,19/E:(1,2)(3,4)(5,6)/rA:50cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4;s5s6;s7;s7;;;s2;s10;s11;;s12;s15;s13s14s15;s16s17;s1;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.5015,-.8686,0;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;4.8735,-6.7143,0;1.8735,-8.4463,0;.3735,-2.3841,0;3.8735,-6.7143,0;2.3735,-7.5803,0;2.3735,-5.8483,0;.8735,-3.2502,0;1.8735,-4.9822,0;2.8735,-6.7143,0;1.3735,-4.1162,0;.5,-.0007,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;4.8735,-6.2143,0;4.8735,-7.2143,0;5.3735,-6.7143,0;2.3065,-8.6963,0;1.4404,-8.1963,0;1.6235,-8.8793,0;.8065,-2.1342,0;-.0595,-2.6341,0;3.8735,-7.2143,0;3.8735,-6.2143,0;1.9404,-7.3303,0;2.8065,-7.8303,0;2.8065,-5.5983,0;1.9405,-6.0983,0;1.3065,-3.0002,0;.4405,-3.5002,0;1.4405,-5.2322,0;2.3065,-4.7322,0;
Duplicates	DB15785_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15785_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15785_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15785_p0.sdf