CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196550_m2 (2539352)

Formula C₂₉H₂₉N₂O₂

MW 437.56

InChIKey LOGDMORMNOFVRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.34

logP 5.6056

PSA 27.27

MR 138.571

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.95519

PM7_Total_Energy_ev -4908.0198

PM7_Electronic_Energy_ev -44198.58118

PM7_Dipole_Debye 19.88388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev -5.095

PM7_COSMO_Area_square_ang 476.59

PM7_COSMO_Volue_cubic_ang 552.09

PM7_Electron_Affinity_ev 5.095

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 4.893

PM7_Global_Hardness_ev 2.4465

PM7_Global_Softness_ev 0.4087471898630697

PM7_Chemical_Potential_ev -7.5415

PM7_Electronigativity_ev 7.5415

PM7_Back_Donation_Energy_ev -0.611625

PM7_Electrophilicity_ev 11.623589260167586

OPENEYE_Name 9-[2-(2-methoxyethoxy)ethyl]-3-[(~{E})-2-(1-methylquinolin-1-ium-4-yl)vinyl]carbazole

SMILES c1ccc2c(c1)c3cc(ccc3n2CCOCCOC)C=Cc4cc[n+](c5c4cccc5)C

Canonical_SMILES COCCOCCn1c2ccc(cc2c2c1cccc2)/C=C/c1cc[n+](c2c1cccc2)C

InChI 1/C29H29N2O2/c1-30-16-15-23(24-7-3-5-9-27(24)30)13-11-22-12-14-29-26(21-22)25-8-4-6-10-28(25)31(29)17-18-33-20-19-32-2/h3-16,21H,17-20H2,1-2H3/q+1

InChI_3D 1S/C29H29N2O2/c1-30-16-15-23(24-7-3-5-9-27(24)30)13-11-22-12-14-29-26(21-22)25-8-4-6-10-28(25)31(29)17-18-33-20-19-32-2/h3-16,21H,17-20H2,1-2H3/q+1

AuxInfo 1/0/N:24,25,2,1,4,3,6,5,10,8,22,7,23,9,11,13,26,27,28,29,12,17,18,15,14,16,21,19,20,31,30,32,33/CRV:30+1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;d7;s4;;;s11;d5;d6;s12s14;s7d12;d11s15;d8s14;s9d16;d10s15;s17;s18w22;;;;s26;;s28;s19s20s26;d13s21s24;s25s28;s27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:.3065,-.9587,0;9.2056,-.9275,0;;9.8779,-1.6797,0;1.2916,-1.175,0;8.2237,-1.1355,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;9.5683,-2.6399,0;6.6057,-3.2415,0;3.631,-1.1862,0;7.2747,-3.9964,0;1.9631,-.4291,0;7.9104,-2.0851,0;2.9631,-.4326,0;4.6229,-.9863,0;6.9274,-2.286,0;1.6566,.5296,0;3.2835,.528,0;8.5795,-2.8402,0;5.2851,-1.7356,0;6.2652,-1.5367,0;8.9299,-4.5437,0;2.457,8.122,0;2.4652,2.122,0;2.4638,3.122,0;2.4597,6.122,0;2.4611,5.122,0;2.4666,1.122,0;8.2657,-3.7962,0;2.4583,7.122,0;2.4625,4.122,0;-.0302,-1.3284,0;9.3611,-.4523,0;-.4884,.107,0;10.3671,-1.5761,0;1.4445,-1.651,0;7.8901,-.763,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;9.9015,-3.0127,0;6.1157,-3.3409,0;3.4721,-1.6603,0;7.1159,-4.4706,0;5.1262,-2.2097,0;6.4241,-1.0626,0;9.3037,-4.2116,0;8.5561,-4.8758,0;9.262,-4.9175,0;1.957,8.1213,0;2.957,8.1227,0;2.4563,8.622,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9638,3.1213,0;2.9638,3.1227,0;1.9597,6.1213,0;2.9597,6.1227,0;2.9611,5.1227,0;1.9611,5.1213,0;

Duplicates CHEMBL5196550_m2;CHEMBL5222260

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196550_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196550_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196550_m2.sdf

Formula	C₂₉H₂₉N₂O₂
MW	437.56
InChIKey	LOGDMORMNOFVRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.34
logP	5.6056
PSA	27.27
MR	138.571
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.95519
PM7_Total_Energy_ev	-4908.0198
PM7_Electronic_Energy_ev	-44198.58118
PM7_Dipole_Debye	19.88388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	-5.095
PM7_COSMO_Area_square_ang	476.59
PM7_COSMO_Volue_cubic_ang	552.09
PM7_Electron_Affinity_ev	5.095
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	4.893
PM7_Global_Hardness_ev	2.4465
PM7_Global_Softness_ev	0.4087471898630697
PM7_Chemical_Potential_ev	-7.5415
PM7_Electronigativity_ev	7.5415
PM7_Back_Donation_Energy_ev	-0.611625
PM7_Electrophilicity_ev	11.623589260167586
OPENEYE_Name	9-[2-(2-methoxyethoxy)ethyl]-3-[(~{E})-2-(1-methylquinolin-1-ium-4-yl)vinyl]carbazole
SMILES	c1ccc2c(c1)c3cc(ccc3n2CCOCCOC)C=Cc4cc[n+](c5c4cccc5)C
Canonical_SMILES	COCCOCCn1c2ccc(cc2c2c1cccc2)/C=C/c1cc[n+](c2c1cccc2)C
InChI	1/C29H29N2O2/c1-30-16-15-23(24-7-3-5-9-27(24)30)13-11-22-12-14-29-26(21-22)25-8-4-6-10-28(25)31(29)17-18-33-20-19-32-2/h3-16,21H,17-20H2,1-2H3/q+1
InChI_3D	1S/C29H29N2O2/c1-30-16-15-23(24-7-3-5-9-27(24)30)13-11-22-12-14-29-26(21-22)25-8-4-6-10-28(25)31(29)17-18-33-20-19-32-2/h3-16,21H,17-20H2,1-2H3/q+1
AuxInfo	1/0/N:24,25,2,1,4,3,6,5,10,8,22,7,23,9,11,13,26,27,28,29,12,17,18,15,14,16,21,19,20,31,30,32,33/CRV:30+1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;d7;s4;;;s11;d5;d6;s12s14;s7d12;d11s15;d8s14;s9d16;d10s15;s17;s18w22;;;;s26;;s28;s19s20s26;d13s21s24;s25s28;s27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:.3065,-.9587,0;9.2056,-.9275,0;;9.8779,-1.6797,0;1.2916,-1.175,0;8.2237,-1.1355,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;9.5683,-2.6399,0;6.6057,-3.2415,0;3.631,-1.1862,0;7.2747,-3.9964,0;1.9631,-.4291,0;7.9104,-2.0851,0;2.9631,-.4326,0;4.6229,-.9863,0;6.9274,-2.286,0;1.6566,.5296,0;3.2835,.528,0;8.5795,-2.8402,0;5.2851,-1.7356,0;6.2652,-1.5367,0;8.9299,-4.5437,0;2.457,8.122,0;2.4652,2.122,0;2.4638,3.122,0;2.4597,6.122,0;2.4611,5.122,0;2.4666,1.122,0;8.2657,-3.7962,0;2.4583,7.122,0;2.4625,4.122,0;-.0302,-1.3284,0;9.3611,-.4523,0;-.4884,.107,0;10.3671,-1.5761,0;1.4445,-1.651,0;7.8901,-.763,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;9.9015,-3.0127,0;6.1157,-3.3409,0;3.4721,-1.6603,0;7.1159,-4.4706,0;5.1262,-2.2097,0;6.4241,-1.0626,0;9.3037,-4.2116,0;8.5561,-4.8758,0;9.262,-4.9175,0;1.957,8.1213,0;2.957,8.1227,0;2.4563,8.622,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9638,3.1213,0;2.9638,3.1227,0;1.9597,6.1213,0;2.9597,6.1227,0;2.9611,5.1227,0;1.9611,5.1213,0;
Duplicates	CHEMBL5196550_m2;CHEMBL5222260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196550_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196550_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196550_m2.sdf