CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199814 (2542807)

Formula C₂₄H₂₅N₃O₂

MW 387.48

InChIKey FWFLQHHNUXEXQB-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.9103

PSA 48.31

MR 116.985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.16679

PM7_Total_Energy_ev -4433.29252

PM7_Electronic_Energy_ev -39036.25301

PM7_Dipole_Debye 3.86466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.954

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 395.21

PM7_COSMO_Volue_cubic_ang 474.42

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 7.954

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -4.1

PM7_Electronigativity_ev 4.1

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 2.1808510638297873

OPENEYE_Name 1-[(3-methoxyphenyl)methyl]-~{N}-tetrahydropyran-4-yl-pyrrolo[3,2-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)OC)c(n2)NC5CCOCC5

Canonical_SMILES COc1cccc(c1)Cn1ccc2c1c1ccccc1nc2NC1CCOCC1

InChI 1/C24H25N3O2/c1-28-19-6-4-5-17(15-19)16-27-12-9-21-23(27)20-7-2-3-8-22(20)26-24(21)25-18-10-13-29-14-11-18/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H25N3O2/c1-28-19-6-4-5-17(15-19)16-27-12-9-21-23(27)20-7-2-3-8-22(20)26-24(21)25-18-10-13-29-14-11-18/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,25,26)

AuxInfo 1/1/N:23,1,2,3,5,7,4,6,8,18,19,10,20,21,9,24,13,22,16,11,12,14,15,17,27,25,26,29,28/E:(10,11)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;;s18;s19;s18s19;;s13;s14d17;s10s15s24;s17s22;s20s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s27;/rC:0,1.0056,0;;1.1276,5.6869,0;.8679,1.5134,0;1.7911,4.9387,0;.8679,-.4978,0;.1434,5.4824,0;4.224,1.6775,0;.4963,3.7837,0;3.817,2.5999,0;1.7358,1.0056,0;3.4726,1.0054,0;1.4805,3.9881,0;1.7371,0,0;2.6012,1.5124,0;-.1772,4.5298,0;3.4748,.0022,0;3.9962,-3.186,0;5.326,-2.0716,0;4.6419,-3.9565,0;5.9717,-2.8421,0;4.3416,-2.2475,0;-1.4698,3.3768,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;5.6329,-3.7884,0;-1.1563,4.3264,0;-.4337,1.2543,0;-.4327,-.2506,0;1.285,6.1615,0;.8679,2.0134,0;2.2807,5.0404,0;.8677,-.9978,0;-.1883,5.8565,0;4.7127,1.5719,0;.341,3.3084,0;4.0684,3.0321,0;3.5639,-2.9349,0;3.6742,-3.5685,0;5.7589,-1.8215,0;5.1544,-1.602,0;4.2082,-4.2053,0;4.8107,-4.4271,0;6.4055,-3.0906,0;6.2925,-2.4586,0;3.8493,-2.1599,0;-.9949,3.2201,0;-1.9446,3.5335,0;-1.6265,2.902,0;2.5199,3.5763,0;1.7746,2.9095,0;4.7739,-.2474,0;

Duplicates CHEMBL5199814

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199814.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199814.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199814.sdf

Formula	C₂₄H₂₅N₃O₂
MW	387.48
InChIKey	FWFLQHHNUXEXQB-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.9103
PSA	48.31
MR	116.985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.16679
PM7_Total_Energy_ev	-4433.29252
PM7_Electronic_Energy_ev	-39036.25301
PM7_Dipole_Debye	3.86466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.954
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	395.21
PM7_COSMO_Volue_cubic_ang	474.42
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	7.954
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-4.1
PM7_Electronigativity_ev	4.1
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	2.1808510638297873
OPENEYE_Name	1-[(3-methoxyphenyl)methyl]-~{N}-tetrahydropyran-4-yl-pyrrolo[3,2-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)OC)c(n2)NC5CCOCC5
Canonical_SMILES	COc1cccc(c1)Cn1ccc2c1c1ccccc1nc2NC1CCOCC1
InChI	1/C24H25N3O2/c1-28-19-6-4-5-17(15-19)16-27-12-9-21-23(27)20-7-2-3-8-22(20)26-24(21)25-18-10-13-29-14-11-18/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H25N3O2/c1-28-19-6-4-5-17(15-19)16-27-12-9-21-23(27)20-7-2-3-8-22(20)26-24(21)25-18-10-13-29-14-11-18/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,25,26)
AuxInfo	1/1/N:23,1,2,3,5,7,4,6,8,18,19,10,20,21,9,24,13,22,16,11,12,14,15,17,27,25,26,29,28/E:(10,11)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;;s18;s19;s18s19;;s13;s14d17;s10s15s24;s17s22;s20s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s27;/rC:0,1.0056,0;;1.1276,5.6869,0;.8679,1.5134,0;1.7911,4.9387,0;.8679,-.4978,0;.1434,5.4824,0;4.224,1.6775,0;.4963,3.7837,0;3.817,2.5999,0;1.7358,1.0056,0;3.4726,1.0054,0;1.4805,3.9881,0;1.7371,0,0;2.6012,1.5124,0;-.1772,4.5298,0;3.4748,.0022,0;3.9962,-3.186,0;5.326,-2.0716,0;4.6419,-3.9565,0;5.9717,-2.8421,0;4.3416,-2.2475,0;-1.4698,3.3768,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;5.6329,-3.7884,0;-1.1563,4.3264,0;-.4337,1.2543,0;-.4327,-.2506,0;1.285,6.1615,0;.8679,2.0134,0;2.2807,5.0404,0;.8677,-.9978,0;-.1883,5.8565,0;4.7127,1.5719,0;.341,3.3084,0;4.0684,3.0321,0;3.5639,-2.9349,0;3.6742,-3.5685,0;5.7589,-1.8215,0;5.1544,-1.602,0;4.2082,-4.2053,0;4.8107,-4.4271,0;6.4055,-3.0906,0;6.2925,-2.4586,0;3.8493,-2.1599,0;-.9949,3.2201,0;-1.9446,3.5335,0;-1.6265,2.902,0;2.5199,3.5763,0;1.7746,2.9095,0;4.7739,-.2474,0;
Duplicates	CHEMBL5199814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199814.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199814.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199814.sdf