CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179580 (95551)

Formula C₉H₆BrNO

MW 224.06

InChIKey WIRLVLFYTTULCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 2.7429

PSA 32.86

MR 51.3862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.99915

PM7_Total_Energy_ev -1889.39264

PM7_Electronic_Energy_ev -9578.00512

PM7_Dipole_Debye 4.82325

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 196.36

PM7_COSMO_Volue_cubic_ang 202.04

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.9823156017558836

OPENEYE_Name 2-bromo-1~{H}-indole-3-carbaldehyde

SMILES c1ccc2c(c1)c(c([nH]2)Br)C=O

Canonical_SMILES O=Cc1c(Br)[nH]c2c1cccc2

InChI 1/C9H6BrNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H

InChI_3D 1S/C9H6BrNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H

AuxInfo 1/0/N:1,2,3,4,9,5,6,7,8,12,10,11/rA:18nCCCCCCCCCNOBrHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s7s8;d9;s8;s1;s2;s3;s4;s9;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4918,-1.3676,0;2.8483,1.7924,0;

Duplicates ChEBI179580

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179580.sdf

Formula	C₉H₆BrNO
MW	224.06
InChIKey	WIRLVLFYTTULCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	2.7429
PSA	32.86
MR	51.3862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.99915
PM7_Total_Energy_ev	-1889.39264
PM7_Electronic_Energy_ev	-9578.00512
PM7_Dipole_Debye	4.82325
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	196.36
PM7_COSMO_Volue_cubic_ang	202.04
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.9823156017558836
OPENEYE_Name	2-bromo-1~{H}-indole-3-carbaldehyde
SMILES	c1ccc2c(c1)c(c([nH]2)Br)C=O
Canonical_SMILES	O=Cc1c(Br)[nH]c2c1cccc2
InChI	1/C9H6BrNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H
InChI_3D	1S/C9H6BrNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H
AuxInfo	1/0/N:1,2,3,4,9,5,6,7,8,12,10,11/rA:18nCCCCCCCCCNOBrHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s7s8;d9;s8;s1;s2;s3;s4;s9;s10;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.4918,-1.3676,0;2.8483,1.7924,0;
Duplicates	ChEBI179580
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179580.sdf