CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08447_p0 (8052)

Formula C₁₄H₂₀N₂O

MW 232.32

InChIKey KKQDXWHOFSMCSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.1544

PSA 39.26

MR 71.5165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.35844

PM7_Total_Energy_ev -2656.77963

PM7_Electronic_Energy_ev -18088.5566

PM7_Dipole_Debye 3.45336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 282.57

PM7_COSMO_Volue_cubic_ang 309.94

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -4.0435

PM7_Electronigativity_ev 4.0435

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 1.9897641779238164

OPENEYE_Name 3-[3-[(dimethylamino)methyl]-1~{H}-indol-7-yl]propan-1-ol

SMILES c1cc2c(c[nH]c2c(c1)CCCO)CN(C)C

Canonical_SMILES OCCCc1cccc2c1[nH]cc2CN(C)C

InChI 1/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3

InChI_3D 1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3

AuxInfo 1/0/N:9,10,1,13,3,11,2,14,4,12,6,7,5,8,15,16,17/E:(1,2)/rA:37nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;;;s6;s7;s11;s13;s4s8;s9s10s12;s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;4.2899,-2.4226,0;2.6426,-2.9578,0;.868,2.5138,0;3.0028,-1.2636,0;.868,3.5138,0;.868,4.5138,0;2.6938,1.3169,0;3.3117,-2.2146,0;.868,5.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;4.3939,-1.9335,0;4.1859,-2.9117,0;4.7789,-2.5266,0;3.0141,-3.2923,0;2.271,-2.6232,0;2.308,-3.3293,0;.368,2.5138,0;1.368,2.5138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.368,3.5138,0;1.368,3.5138,0;.368,4.5138,0;1.368,4.5138,0;2.8483,1.7924,0;.435,5.7638,0;

Duplicates DB08447_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p0.sdf

Formula	C₁₄H₂₀N₂O
MW	232.32
InChIKey	KKQDXWHOFSMCSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.1544
PSA	39.26
MR	71.5165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.35844
PM7_Total_Energy_ev	-2656.77963
PM7_Electronic_Energy_ev	-18088.5566
PM7_Dipole_Debye	3.45336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	282.57
PM7_COSMO_Volue_cubic_ang	309.94
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-4.0435
PM7_Electronigativity_ev	4.0435
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	1.9897641779238164
OPENEYE_Name	3-[3-[(dimethylamino)methyl]-1~{H}-indol-7-yl]propan-1-ol
SMILES	c1cc2c(c[nH]c2c(c1)CCCO)CN(C)C
Canonical_SMILES	OCCCc1cccc2c1[nH]cc2CN(C)C
InChI	1/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3
InChI_3D	1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3
AuxInfo	1/0/N:9,10,1,13,3,11,2,14,4,12,6,7,5,8,15,16,17/E:(1,2)/rA:37nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4s5;d5s6;;;s6;s7;s11;s13;s4s8;s9s10s12;s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;4.2899,-2.4226,0;2.6426,-2.9578,0;.868,2.5138,0;3.0028,-1.2636,0;.868,3.5138,0;.868,4.5138,0;2.6938,1.3169,0;3.3117,-2.2146,0;.868,5.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;4.3939,-1.9335,0;4.1859,-2.9117,0;4.7789,-2.5266,0;3.0141,-3.2923,0;2.271,-2.6232,0;2.308,-3.3293,0;.368,2.5138,0;1.368,2.5138,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.368,3.5138,0;1.368,3.5138,0;.368,4.5138,0;1.368,4.5138,0;2.8483,1.7924,0;.435,5.7638,0;
Duplicates	DB08447_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08447_p0.sdf