CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10042 (4614)

Formula C₁₂H₁₂N₂

MW 184.24

InChIKey FOJCJLSJZFQCID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.4963

PSA 17.82

MR 56.584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.64424

PM7_Total_Energy_ev -2006.77253

PM7_Electronic_Energy_ev -12237.945

PM7_Dipole_Debye 3.63118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 219.41

PM7_COSMO_Volue_cubic_ang 229.11

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -4.356

PM7_Electronigativity_ev 4.356

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 2.127689616505943

OPENEYE_Name 3-phenyl-5,6-dihydro-4~{H}-pyrrolo[2,1-e]pyrazole

SMILES c1ccc(cc1)c2cnn3c2CCC3

Canonical_SMILES c1ccc(cc1)c1cnn2c1CCC2

InChI 1/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2

InChI_3D 1S/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2

AuxInfo 1/0/N:1,2,3,11,4,5,10,12,6,7,8,9,13,14/E:(2,3)(5,6)/rA:26nCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d8;s9;s10;s11;d6;s9s12s13;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;/rC:-.3051,3.6755,0;.6716,3.4605,0;-.9839,2.9411,0;.9725,2.5013,0;-.683,1.982,0;;.2967,1.7572,0;.5961,.8031,0;1.544,.4845,0;2.4969,.796,0;3.084,-.0206,0;2.4888,-.8311,0;.5797,-.8148,0;1.5339,-.5155,0;-.4547,4.1525,0;1.0094,3.8291,0;-1.4717,3.0507,0;1.4608,2.3939,0;-1.0224,1.6148,0;-.5,.005,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4572,.3121,0;3.4539,-.357,0;2.9205,-1.0833,0;2.2831,-1.2868,0;

Duplicates ChEBI10042

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10042.sdf

Formula	C₁₂H₁₂N₂
MW	184.24
InChIKey	FOJCJLSJZFQCID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.4963
PSA	17.82
MR	56.584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.64424
PM7_Total_Energy_ev	-2006.77253
PM7_Electronic_Energy_ev	-12237.945
PM7_Dipole_Debye	3.63118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	219.41
PM7_COSMO_Volue_cubic_ang	229.11
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-4.356
PM7_Electronigativity_ev	4.356
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	2.127689616505943
OPENEYE_Name	3-phenyl-5,6-dihydro-4~{H}-pyrrolo[2,1-e]pyrazole
SMILES	c1ccc(cc1)c2cnn3c2CCC3
Canonical_SMILES	c1ccc(cc1)c1cnn2c1CCC2
InChI	1/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2
InChI_3D	1S/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2
AuxInfo	1/0/N:1,2,3,11,4,5,10,12,6,7,8,9,13,14/E:(2,3)(5,6)/rA:26nCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d8;s9;s10;s11;d6;s9s12s13;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;/rC:-.3051,3.6755,0;.6716,3.4605,0;-.9839,2.9411,0;.9725,2.5013,0;-.683,1.982,0;;.2967,1.7572,0;.5961,.8031,0;1.544,.4845,0;2.4969,.796,0;3.084,-.0206,0;2.4888,-.8311,0;.5797,-.8148,0;1.5339,-.5155,0;-.4547,4.1525,0;1.0094,3.8291,0;-1.4717,3.0507,0;1.4608,2.3939,0;-1.0224,1.6148,0;-.5,.005,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4572,.3121,0;3.4539,-.357,0;2.9205,-1.0833,0;2.2831,-1.2868,0;
Duplicates	ChEBI10042
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10042.sdf