CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101914_s0 (2061)

Formula C₂₅H₂₃NO

MW 353.46

InChIKey KGVGNTCIQIYLQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 6.5808

PSA 21.26

MR 115.579

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.19774

PM7_Total_Energy_ev -3861.86559

PM7_Electronic_Energy_ev -34330.08961

PM7_Dipole_Debye 3.50517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.803

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 362.19

PM7_COSMO_Volue_cubic_ang 441.71

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 7.803

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -4.0145

PM7_Electronigativity_ev 4.0145

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 2.1269909264880558

OPENEYE_Name (5~{S})-2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinoline

SMILES c1ccc(cc1)C2c3c(ccc4c3C(=CC(N4)(C)C)C)-c5ccccc5O2

Canonical_SMILES CC1=CC(C)(C)Nc2c1c1[C@@H](Oc3c(c1cc2)cccc3)c1ccccc1

InChI 1/C25H23NO/c1-16-15-25(2,3)26-20-14-13-19-18-11-7-8-12-21(18)27-24(23(19)22(16)20)17-9-5-4-6-10-17/h4-15,24,26H,1-3H3

InChI_3D 1S/C25H23NO/c1-16-15-25(2,3)26-20-14-13-19-18-11-7-8-12-21(18)27-24(23(19)22(16)20)17-9-5-4-6-10-17/h4-15,24,26H,1-3H3/t24-/m0/s1

AuxInfo 1/0/N:23,24,25,1,3,4,2,5,8,9,6,11,7,10,19,20,15,13,12,17,18,14,16,21,22,26,27/E:(2,3)(5,6)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;s7;d6s12;;d8s9;d12s14;s10d14;d11s13;;s14d19;s15s16;s19;s20;s22;s22;s17s22;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:4.8144,-3.5177,0;.0014,1.016,0;3.8282,-3.3516,0;5.4558,-2.7504,0;;.8755,1.5228,0;2.6175,2.5304,0;3.48,-2.4086,0;5.1075,-1.8075,0;3.4803,3.0415,0;.8777,-.5071,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;4.1178,-1.6318,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;5.2235,3.0515,0;2.6335,-.4996,0;4.9876,-3.9867,0;-.4317,1.2659,0;3.5092,-3.7366,0;5.9485,-2.8356,0;-.4332,-.2496,0;.874,2.0228,0;2.182,2.776,0;2.9869,-2.3256,0;5.4282,-1.4239,0;3.4748,3.5415,0;.8788,-1.0071,0;6.5385,1.3024,0;4.0033,.1003,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;5.2195,3.5515,0;

Duplicates CHEMBL101914_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101914_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101914_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101914_s0.sdf

Formula	C₂₅H₂₃NO
MW	353.46
InChIKey	KGVGNTCIQIYLQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	6.5808
PSA	21.26
MR	115.579
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.19774
PM7_Total_Energy_ev	-3861.86559
PM7_Electronic_Energy_ev	-34330.08961
PM7_Dipole_Debye	3.50517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.803
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	362.19
PM7_COSMO_Volue_cubic_ang	441.71
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	7.803
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-4.0145
PM7_Electronigativity_ev	4.0145
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	2.1269909264880558
OPENEYE_Name	(5~{S})-2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILES	c1ccc(cc1)C2c3c(ccc4c3C(=CC(N4)(C)C)C)-c5ccccc5O2
Canonical_SMILES	CC1=CC(C)(C)Nc2c1c1[C@@H](Oc3c(c1cc2)cccc3)c1ccccc1
InChI	1/C25H23NO/c1-16-15-25(2,3)26-20-14-13-19-18-11-7-8-12-21(18)27-24(23(19)22(16)20)17-9-5-4-6-10-17/h4-15,24,26H,1-3H3
InChI_3D	1S/C25H23NO/c1-16-15-25(2,3)26-20-14-13-19-18-11-7-8-12-21(18)27-24(23(19)22(16)20)17-9-5-4-6-10-17/h4-15,24,26H,1-3H3/t24-/m0/s1
AuxInfo	1/0/N:23,24,25,1,3,4,2,5,8,9,6,11,7,10,19,20,15,13,12,17,18,14,16,21,22,26,27/E:(2,3)(5,6)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;s7;d6s12;;d8s9;d12s14;s10d14;d11s13;;s14d19;s15s16;s19;s20;s22;s22;s17s22;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:4.8144,-3.5177,0;.0014,1.016,0;3.8282,-3.3516,0;5.4558,-2.7504,0;;.8755,1.5228,0;2.6175,2.5304,0;3.48,-2.4086,0;5.1075,-1.8075,0;3.4803,3.0415,0;.8777,-.5071,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;4.1178,-1.6318,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;5.2235,3.0515,0;2.6335,-.4996,0;4.9876,-3.9867,0;-.4317,1.2659,0;3.5092,-3.7366,0;5.9485,-2.8356,0;-.4332,-.2496,0;.874,2.0228,0;2.182,2.776,0;2.9869,-2.3256,0;5.4282,-1.4239,0;3.4748,3.5415,0;.8788,-1.0071,0;6.5385,1.3024,0;4.0033,.1003,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;5.2195,3.5515,0;
Duplicates	CHEMBL101914_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101914_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101914_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101914_s0.sdf