CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38430_t1 (12325)

Formula C₁₀H₉N

MW 143.19

InChIKey HNDJWMKZZOLOHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.2414

PSA 12.36

MR 51.761

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.52688

PM7_Total_Energy_ev -1534.97749

PM7_Electronic_Energy_ev -8235.32355

PM7_Dipole_Debye 2.41233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 177.31

PM7_COSMO_Volue_cubic_ang 180.77

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 2.5819530109489053

OPENEYE_Name 3~{H}-1-benzazepine

SMILES c1ccc2c(c1)C=CCC=N2

Canonical_SMILES C1C=Nc2c(C=C1)cccc2

InChI 1/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-3,5-8H,4H2

InChI_3D 1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-3,5-8H,4H2

AuxInfo 1/0/N:1,2,8,9,3,7,4,10,5,6,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s9;s6d10;s1;s2;s3;s4;s7;s8;s9;s9;s10;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;1.429,1.1418,0;.4384,.9159,0;;.436,-.9143,0;1.4241,-1.1362,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;1.5415,1.629,0;.1262,1.3065,0;-.3915,-.3111,0;-.391,.3116,0;.1242,-1.3052,0;

Duplicates ChEBI38430_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t1.sdf

Formula	C₁₀H₉N
MW	143.19
InChIKey	HNDJWMKZZOLOHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.2414
PSA	12.36
MR	51.761
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.52688
PM7_Total_Energy_ev	-1534.97749
PM7_Electronic_Energy_ev	-8235.32355
PM7_Dipole_Debye	2.41233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	177.31
PM7_COSMO_Volue_cubic_ang	180.77
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	2.5819530109489053
OPENEYE_Name	3~{H}-1-benzazepine
SMILES	c1ccc2c(c1)C=CCC=N2
Canonical_SMILES	C1C=Nc2c(C=C1)cccc2
InChI	1/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-3,5-8H,4H2
InChI_3D	1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-3,5-8H,4H2
AuxInfo	1/0/N:1,2,8,9,3,7,4,10,5,6,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s9;s6d10;s1;s2;s3;s4;s7;s8;s9;s9;s10;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;1.429,1.1418,0;.4384,.9159,0;;.436,-.9143,0;1.4241,-1.1362,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;1.5415,1.629,0;.1262,1.3065,0;-.3915,-.3111,0;-.391,.3116,0;.1242,-1.3052,0;
Duplicates	ChEBI38430_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38430_t1.sdf