CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7767_t1 (3461)

Formula C₁₇H₁₄N₂

MW 246.31

InChIKey WBGUTGOSUBJTJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

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 3.7

logP 4.4861

PSA 28.68

MR 81.0377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.07171

PM7_Total_Energy_ev -2647.87209

PM7_Electronic_Energy_ev -18578.6092

PM7_Dipole_Debye 9.06711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.665

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 271.47

PM7_COSMO_Volue_cubic_ang 295.11

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 7.665

PM7_Energy_Gap_ev 6.583

PM7_Global_Hardness_ev 3.2915

PM7_Global_Softness_ev 0.3038128512836093

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -0.822875

PM7_Electrophilicity_ev 2.9055904982530762

OPENEYE_Name 1,5-dimethyl-2~{H}-pyrido[4,3-b]carbazole

SMILES c1ccc2c(c1)c3cc4c(cc[nH]c4C)c(c3n2)C

Canonical_SMILES Cc1[nH]ccc2c1cc1c3ccccc3nc1c2C

InChI 1/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,18H,1-2H3

InChI_3D 1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,18H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,7,6,12,15,9,8,11,10,13,14,18,19/rA:33nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;s5;d6s8;s6s9;d9;d4s8;s10s12;d11;s12;s15;s7s15;s13d14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;.8719,.5038,0;2.6102,-1.5042,0;;5.2135,-1.0018,0;1.7424,.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;2.6115,.5047,0;5.2154,.0036,0;3.4792,.0014,0;.8754,-1.5086,0;2.612,1.5047,0;.879,-2.5086,0;.0042,-1.0111,0;4.3407,.5126,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;.8717,1.0038,0;2.6108,-2.0042,0;-.4336,.249,0;2.112,1.505,0;3.112,1.5044,0;2.6123,2.0047,0;.379,-2.5104,0;1.379,-2.5068,0;.8808,-3.0086,0;-.4277,-1.263,0;

Duplicates ChEBI7767_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7767_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7767_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7767_t1.sdf

Formula	C₁₇H₁₄N₂
MW	246.31
InChIKey	WBGUTGOSUBJTJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
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	3.7
logP	4.4861
PSA	28.68
MR	81.0377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.07171
PM7_Total_Energy_ev	-2647.87209
PM7_Electronic_Energy_ev	-18578.6092
PM7_Dipole_Debye	9.06711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.665
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	271.47
PM7_COSMO_Volue_cubic_ang	295.11
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	7.665
PM7_Energy_Gap_ev	6.583
PM7_Global_Hardness_ev	3.2915
PM7_Global_Softness_ev	0.3038128512836093
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-0.822875
PM7_Electrophilicity_ev	2.9055904982530762
OPENEYE_Name	1,5-dimethyl-2~{H}-pyrido[4,3-b]carbazole
SMILES	c1ccc2c(c1)c3cc4c(cc[nH]c4C)c(c3n2)C
Canonical_SMILES	Cc1[nH]ccc2c1cc1c3ccccc3nc1c2C
InChI	1/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,18H,1-2H3
InChI_3D	1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,18H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,7,6,12,15,9,8,11,10,13,14,18,19/rA:33nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;s5;d6s8;s6s9;d9;d4s8;s10s12;d11;s12;s15;s7s15;s13d14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;.8719,.5038,0;2.6102,-1.5042,0;;5.2135,-1.0018,0;1.7424,.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;2.6115,.5047,0;5.2154,.0036,0;3.4792,.0014,0;.8754,-1.5086,0;2.612,1.5047,0;.879,-2.5086,0;.0042,-1.0111,0;4.3407,.5126,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;.8717,1.0038,0;2.6108,-2.0042,0;-.4336,.249,0;2.112,1.505,0;3.112,1.5044,0;2.6123,2.0047,0;.379,-2.5104,0;1.379,-2.5068,0;.8808,-3.0086,0;-.4277,-1.263,0;
Duplicates	ChEBI7767_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7767_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7767_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7767_t1.sdf