CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12881 (10646)

Formula C₉H₉NO

MW 147.18

InChIKey IVYPNXXAYMYVSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 1.6602

PSA 36.02

MR 44.4265

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.13438

PM7_Total_Energy_ev -1707.75752

PM7_Electronic_Energy_ev -8741.30579

PM7_Dipole_Debye 0.43873

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 179.51

PM7_COSMO_Volue_cubic_ang 178.15

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.252

PM7_Electronigativity_ev 4.252

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.1845703238279364

OPENEYE_Name 1~{H}-indol-3-ylmethanol

SMILES c1ccc2c(c1)c(c[nH]2)CO

Canonical_SMILES OCc1c[nH]c2c1cccc2

InChI 1/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

InChI_3D 1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

AuxInfo 1/0/N:1,2,3,4,5,9,7,6,8,10,11/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5s8;s9;s1;s2;s3;s4;s5;s9;s9;s10;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;3.8008,-2.3186,0;

Duplicates DB12881

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12881.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12881.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12881.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	IVYPNXXAYMYVSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	1.6602
PSA	36.02
MR	44.4265
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.13438
PM7_Total_Energy_ev	-1707.75752
PM7_Electronic_Energy_ev	-8741.30579
PM7_Dipole_Debye	0.43873
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	179.51
PM7_COSMO_Volue_cubic_ang	178.15
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.252
PM7_Electronigativity_ev	4.252
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.1845703238279364
OPENEYE_Name	1~{H}-indol-3-ylmethanol
SMILES	c1ccc2c(c1)c(c[nH]2)CO
Canonical_SMILES	OCc1c[nH]c2c1cccc2
InChI	1/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
InChI_3D	1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
AuxInfo	1/0/N:1,2,3,4,5,9,7,6,8,10,11/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;s5s8;s9;s1;s2;s3;s4;s5;s9;s9;s10;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;3.8008,-2.3186,0;
Duplicates	DB12881
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12881.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12881.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12881.sdf