CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188902 (103184)

Formula C₂₈H₂₄N₂O₃

MW 436.51

InChIKey JLGCQABQKBSNCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.06

logP 5.736

PSA 37.55

MR 132.679

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.30443

PM7_Total_Energy_ev -5016.26152

PM7_Electronic_Energy_ev -43262.85942

PM7_Dipole_Debye 0.2143

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.174

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 460.07

PM7_COSMO_Volue_cubic_ang 520.85

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.174

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.2555

PM7_Electronigativity_ev 4.2555

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.3107413870103355

OPENEYE_Name 9-methoxy-3-[(9-methoxycarbazol-3-yl)methoxymethyl]carbazole

SMILES c1ccc2c(c1)c3cc(ccc3n2OC)COCc4ccc5c(c4)c6ccccc6n5OC

Canonical_SMILES COn1c2ccc(cc2c2c1cccc2)COCc1ccc2c(c1)c1ccccc1n2OC

InChI 1/C28H24N2O3/c1-31-29-25-9-5-3-7-21(25)23-15-19(11-13-27(23)29)17-33-18-20-12-14-28-24(16-20)22-8-4-6-10-26(22)30(28)32-2/h3-16H,17-18H2,1-2H3

InChI_3D 1S/C28H24N2O3/c1-31-29-25-9-5-3-7-21(25)23-15-19(11-13-27(23)29)17-33-18-20-12-14-28-24(16-20)22-8-4-6-10-26(22)30(28)32-2/h3-16H,17-18H2,1-2H3

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,9,10,7,8,11,12,13,14,27,28,19,20,15,16,17,18,21,22,23,24,29,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;d8;;;d5;d6;s13s15;s14s16;s7d13;s8d14;d9s15;d10s16;s11d17;s12d18;;;s19;s20;s21s23;s22s24;s25s29;s26s30;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:.3065,-.9587,0;6.7688,-8.2706,0;;7.6826,-8.6925,0;1.2916,-1.175,0;6.6752,-7.2663,0;4.9434,-.0258,0;8.2645,-3.7834,0;.6786,.7423,0;8.5027,-8.1103,0;4.2719,.7349,0;8.9369,-4.5433,0;3.631,-1.1862,0;6.9516,-4.9433,0;1.9631,-.4291,0;7.498,-6.6916,0;2.9631,-.4326,0;7.6174,-5.6987,0;4.6229,-.9863,0;7.2719,-3.9835,0;1.6566,.5296,0;8.4118,-7.1136,0;3.2835,.528,0;8.6101,-5.4988,0;3.3306,2.6232,0;10.6952,-5.7096,0;5.2851,-1.7356,0;6.6096,-3.2342,0;2.4666,1.122,0;9.0992,-6.3825,0;2.4652,2.122,0;10.0915,-6.5068,0;5.9474,-2.4849,0;-.0302,-1.3284,0;6.3606,-8.5593,0;-.4884,.107,0;7.7287,-9.1904,0;1.4445,-1.651,0;6.2216,-7.0561,0;5.4334,.0738,0;8.4235,-3.3094,0;.527,1.2188,0;8.9569,-8.3193,0;4.4295,1.2094,0;9.4272,-4.4452,0;3.4721,-1.6603,0;6.4616,-5.0427,0;3.08,3.0559,0;3.5812,2.1905,0;3.7632,2.8738,0;11.0938,-6.0114,0;10.2966,-5.4077,0;10.997,-5.311,0;4.9105,-2.0667,0;5.6598,-1.4045,0;6.9843,-2.9031,0;6.235,-3.5653,0;

Duplicates ChEBI188902

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188902.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188902.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188902.sdf

Formula	C₂₈H₂₄N₂O₃
MW	436.51
InChIKey	JLGCQABQKBSNCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.06
logP	5.736
PSA	37.55
MR	132.679
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.30443
PM7_Total_Energy_ev	-5016.26152
PM7_Electronic_Energy_ev	-43262.85942
PM7_Dipole_Debye	0.2143
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.174
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	460.07
PM7_COSMO_Volue_cubic_ang	520.85
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.174
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.2555
PM7_Electronigativity_ev	4.2555
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.3107413870103355
OPENEYE_Name	9-methoxy-3-[(9-methoxycarbazol-3-yl)methoxymethyl]carbazole
SMILES	c1ccc2c(c1)c3cc(ccc3n2OC)COCc4ccc5c(c4)c6ccccc6n5OC
Canonical_SMILES	COn1c2ccc(cc2c2c1cccc2)COCc1ccc2c(c1)c1ccccc1n2OC
InChI	1/C28H24N2O3/c1-31-29-25-9-5-3-7-21(25)23-15-19(11-13-27(23)29)17-33-18-20-12-14-28-24(16-20)22-8-4-6-10-26(22)30(28)32-2/h3-16H,17-18H2,1-2H3
InChI_3D	1S/C28H24N2O3/c1-31-29-25-9-5-3-7-21(25)23-15-19(11-13-27(23)29)17-33-18-20-12-14-28-24(16-20)22-8-4-6-10-26(22)30(28)32-2/h3-16H,17-18H2,1-2H3
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,9,10,7,8,11,12,13,14,27,28,19,20,15,16,17,18,21,22,23,24,29,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;d8;;;d5;d6;s13s15;s14s16;s7d13;s8d14;d9s15;d10s16;s11d17;s12d18;;;s19;s20;s21s23;s22s24;s25s29;s26s30;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;/rC:.3065,-.9587,0;6.7688,-8.2706,0;;7.6826,-8.6925,0;1.2916,-1.175,0;6.6752,-7.2663,0;4.9434,-.0258,0;8.2645,-3.7834,0;.6786,.7423,0;8.5027,-8.1103,0;4.2719,.7349,0;8.9369,-4.5433,0;3.631,-1.1862,0;6.9516,-4.9433,0;1.9631,-.4291,0;7.498,-6.6916,0;2.9631,-.4326,0;7.6174,-5.6987,0;4.6229,-.9863,0;7.2719,-3.9835,0;1.6566,.5296,0;8.4118,-7.1136,0;3.2835,.528,0;8.6101,-5.4988,0;3.3306,2.6232,0;10.6952,-5.7096,0;5.2851,-1.7356,0;6.6096,-3.2342,0;2.4666,1.122,0;9.0992,-6.3825,0;2.4652,2.122,0;10.0915,-6.5068,0;5.9474,-2.4849,0;-.0302,-1.3284,0;6.3606,-8.5593,0;-.4884,.107,0;7.7287,-9.1904,0;1.4445,-1.651,0;6.2216,-7.0561,0;5.4334,.0738,0;8.4235,-3.3094,0;.527,1.2188,0;8.9569,-8.3193,0;4.4295,1.2094,0;9.4272,-4.4452,0;3.4721,-1.6603,0;6.4616,-5.0427,0;3.08,3.0559,0;3.5812,2.1905,0;3.7632,2.8738,0;11.0938,-6.0114,0;10.2966,-5.4077,0;10.997,-5.311,0;4.9105,-2.0667,0;5.6598,-1.4045,0;6.9843,-2.9031,0;6.235,-3.5653,0;
Duplicates	ChEBI188902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188902.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188902.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188902.sdf