CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178581 (94702)

Formula C₁₄H₁₁NO₂

MW 225.25

InChIKey MPGLRLBJCNRDKU-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 -6.43783

PM7_Total_Energy_ev -2643.69039

PM7_Electronic_Energy_ev -16127.31135

PM7_Dipole_Debye 3.49962

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 250.58

PM7_COSMO_Volue_cubic_ang 263.9

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 2.6836412789186377

OPENEYE_Name 6-methoxy-9~{H}-carbazole-3-carbaldehyde

SMILES c1cc2c(cc1C=O)c3cc(ccc3[nH]2)OC

Canonical_SMILES COc1ccc2c(c1)c1cc(C=O)ccc1[nH]2

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

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

AuxInfo 1/0/N:14,1,4,2,3,5,6,13,9,12,7,8,10,11,15,16,17/rA:28nCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;d3;;;s5;s6s7;s1d5;s2d7;s3d8;s4d6;s9;;s10s11;d13;s12s14;s1;s2;s3;s4;s5;s6;s13;s14;s14;s14;s15;/rC:;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;-.3669,-1.698,0;4.9673,-2.6838,0;2.4666,1.122,0;-1.3438,-1.4845,0;5.2851,-1.7356,0;-.4884,.107,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.2151,-2.1744,0;4.4933,-2.5249,0;5.4414,-2.8426,0;4.8085,-3.1578,0;2.4659,1.622,0;

Duplicates ChEBI178581

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178581.sdf

Formula	C₁₄H₁₁NO₂
MW	225.25
InChIKey	MPGLRLBJCNRDKU-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	-6.43783
PM7_Total_Energy_ev	-2643.69039
PM7_Electronic_Energy_ev	-16127.31135
PM7_Dipole_Debye	3.49962
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	250.58
PM7_COSMO_Volue_cubic_ang	263.9
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	2.6836412789186377
OPENEYE_Name	6-methoxy-9~{H}-carbazole-3-carbaldehyde
SMILES	c1cc2c(cc1C=O)c3cc(ccc3[nH]2)OC
Canonical_SMILES	COc1ccc2c(c1)c1cc(C=O)ccc1[nH]2
InChI	1/C14H11NO2/c1-17-10-3-5-14-12(7-10)11-6-9(8-16)2-4-13(11)15-14/h2-8,15H,1H3
InChI_3D	1S/C14H11NO2/c1-17-10-3-5-14-12(7-10)11-6-9(8-16)2-4-13(11)15-14/h2-8,15H,1H3
AuxInfo	1/0/N:14,1,4,2,3,5,6,13,9,12,7,8,10,11,15,16,17/rA:28nCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;d3;;;s5;s6s7;s1d5;s2d7;s3d8;s4d6;s9;;s10s11;d13;s12s14;s1;s2;s3;s4;s5;s6;s13;s14;s14;s14;s15;/rC:;.6786,.7423,0;4.2719,.7349,0;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;.3065,-.9587,0;1.6566,.5296,0;3.2835,.528,0;4.6229,-.9863,0;-.3669,-1.698,0;4.9673,-2.6838,0;2.4666,1.122,0;-1.3438,-1.4845,0;5.2851,-1.7356,0;-.4884,.107,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.2151,-2.1744,0;4.4933,-2.5249,0;5.4414,-2.8426,0;4.8085,-3.1578,0;2.4659,1.622,0;
Duplicates	ChEBI178581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178581.sdf