CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178583 (94704)

Formula C₁₄H₁₁NO₂

MW 225.25

InChIKey KSTPFEFAPRYLOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.1422

PSA 42.09

MR 67.6842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.58131

PM7_Total_Energy_ev -2643.64847

PM7_Electronic_Energy_ev -16199.19371

PM7_Dipole_Debye 5.58595

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 249.08

PM7_COSMO_Volue_cubic_ang 261.8

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.57328742110009

OPENEYE_Name 8-methoxy-9~{H}-carbazole-3-carbaldehyde

SMILES c1cc2c3cc(ccc3[nH]c2c(c1)OC)C=O

Canonical_SMILES O=Cc1ccc2c(c1)c1cccc(c1[nH]2)OC

InChI 1/C14H11NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-8,15H,1H3

InChI_3D 1S/C14H11NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-8,15H,1H3

AuxInfo 1/0/N:14,1,2,5,3,4,6,13,9,7,8,10,12,11,15,16,17/rA:28nCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6s7;s3d6;s4d8;d7;d5s11;s9;;s10s11;d13;s12s14;s1;s2;s3;s4;s5;s6;s13;s14;s14;s14;s15;/rC:4.6229,-.9863,0;3.631,-1.1862,0;;.6786,.7423,0;4.9434,-.0258,0;1.2916,-1.175,0;2.9631,-.4326,0;1.9631,-.4291,0;.3065,-.9587,0;1.6566,.5296,0;3.2835,.528,0;4.2719,.7349,0;-.3669,-1.698,0;3.9227,2.4314,0;2.4666,1.122,0;-1.3438,-1.4845,0;4.5871,1.6839,0;4.954,-1.3609,0;3.4721,-1.6603,0;-.4884,.107,0;.527,1.2188,0;5.4334,.0738,0;1.4445,-1.651,0;-.2151,-2.1744,0;3.549,2.0992,0;4.2965,2.7636,0;3.5906,2.8051,0;2.4659,1.622,0;

Duplicates ChEBI178583

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178583.sdf

Formula	C₁₄H₁₁NO₂
MW	225.25
InChIKey	KSTPFEFAPRYLOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.1422
PSA	42.09
MR	67.6842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.58131
PM7_Total_Energy_ev	-2643.64847
PM7_Electronic_Energy_ev	-16199.19371
PM7_Dipole_Debye	5.58595
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	249.08
PM7_COSMO_Volue_cubic_ang	261.8
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.57328742110009
OPENEYE_Name	8-methoxy-9~{H}-carbazole-3-carbaldehyde
SMILES	c1cc2c3cc(ccc3[nH]c2c(c1)OC)C=O
Canonical_SMILES	O=Cc1ccc2c(c1)c1cccc(c1[nH]2)OC
InChI	1/C14H11NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-8,15H,1H3
InChI_3D	1S/C14H11NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-8,15H,1H3
AuxInfo	1/0/N:14,1,2,5,3,4,6,13,9,7,8,10,12,11,15,16,17/rA:28nCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6s7;s3d6;s4d8;d7;d5s11;s9;;s10s11;d13;s12s14;s1;s2;s3;s4;s5;s6;s13;s14;s14;s14;s15;/rC:4.6229,-.9863,0;3.631,-1.1862,0;;.6786,.7423,0;4.9434,-.0258,0;1.2916,-1.175,0;2.9631,-.4326,0;1.9631,-.4291,0;.3065,-.9587,0;1.6566,.5296,0;3.2835,.528,0;4.2719,.7349,0;-.3669,-1.698,0;3.9227,2.4314,0;2.4666,1.122,0;-1.3438,-1.4845,0;4.5871,1.6839,0;4.954,-1.3609,0;3.4721,-1.6603,0;-.4884,.107,0;.527,1.2188,0;5.4334,.0738,0;1.4445,-1.651,0;-.2151,-2.1744,0;3.549,2.0992,0;4.2965,2.7636,0;3.5906,2.8051,0;2.4659,1.622,0;
Duplicates	ChEBI178583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178583.sdf