CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189614_m1_p7 (2531708)

Formula C₂₃H₃₀N₃O₂

MW 380.51

InChIKey MANFPBYSLSMBGM-UMQMZDPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.4688

PSA 37.22

MR 124.293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.48583

PM7_Total_Energy_ev -4372.86521

PM7_Electronic_Energy_ev -39161.67159

PM7_Dipole_Debye 5.05895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -2.916

PM7_COSMO_Area_square_ang 396.55

PM7_COSMO_Volue_cubic_ang 481.35

PM7_Electron_Affinity_ev 2.916

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -6.743

PM7_Electronigativity_ev 6.743

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 5.940429709955579

OPENEYE_Name 1-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-3,4-dihydroquinolin-2-one

SMILES c1ccc2c(c1)CCC(=O)N2CCC[NH+]3CCN(CC3)c4ccccc4OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCCN1C(=O)CCc2c1cccc2

InChI 1/C23H29N3O2/c1-28-22-10-5-4-9-21(22)25-17-15-24(16-18-25)13-6-14-26-20-8-3-2-7-19(20)11-12-23(26)27/h2-5,7-10H,6,11-18H2,1H3/p+1/fC23H30N3O2/h24H/q+1

InChI_3D 1S/C23H29N3O2/c1-28-22-10-5-4-9-21(22)25-17-15-24(16-18-25)13-6-14-26-20-8-3-2-7-19(20)11-12-23(26)27/h2-5,7-10H,6,11-18H2,1H3/p+1

AuxInfo 1/1/N:20,1,2,3,4,21,5,6,7,8,14,15,23,22,18,19,16,17,9,10,11,12,13,26,25,24,27,28/E:(15,16)(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s13s14;;;s16;s17;;;s21;s21;s10s13s22;s11s16s17;s18s19s23;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0089,0;4.8769,10.2672,0;5.8619,10.0946,0;.8707,-.4993,0;.8707,1.5185,0;4.2304,9.5043,0;6.2039,9.1494,0;1.7371,0,0;1.7414,1.0089,0;4.5724,8.559,0;5.5609,8.3768,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.266,6.8557,0;2.9425,7.9772,0;3.6162,6.0889,0;2.2927,7.2104,0;6.8856,7.2609,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.6125,1.5125,0;3.9259,7.7961,0;2.6263,6.2625,0;4.3535,1.4968,0;5.9011,7.4365,0;-.4326,-.2506,0;-.4338,1.2576,0;4.7067,10.7374,0;6.1834,10.4775,0;.8712,-.9993,0;.8707,2.0185,0;3.7383,9.5927,0;6.6964,9.0631,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.6997,7.1044,0;4.5859,6.4714,0;2.5109,8.2297,0;3.1166,8.4459,0;4.0485,5.8376,0;3.4447,5.6192,0;1.8575,6.9642,0;1.9739,7.5956,0;6.9734,7.7532,0;6.7979,6.7687,0;7.3778,7.1732,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;2.1334,6.179,0;

Duplicates CHEMBL5189614_m1_p7;CHEMBL5222031_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p7.sdf

Formula	C₂₃H₃₀N₃O₂
MW	380.51
InChIKey	MANFPBYSLSMBGM-UMQMZDPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.4688
PSA	37.22
MR	124.293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.48583
PM7_Total_Energy_ev	-4372.86521
PM7_Electronic_Energy_ev	-39161.67159
PM7_Dipole_Debye	5.05895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-2.916
PM7_COSMO_Area_square_ang	396.55
PM7_COSMO_Volue_cubic_ang	481.35
PM7_Electron_Affinity_ev	2.916
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-6.743
PM7_Electronigativity_ev	6.743
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	5.940429709955579
OPENEYE_Name	1-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2CCC[NH+]3CCN(CC3)c4ccccc4OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCCN1C(=O)CCc2c1cccc2
InChI	1/C23H29N3O2/c1-28-22-10-5-4-9-21(22)25-17-15-24(16-18-25)13-6-14-26-20-8-3-2-7-19(20)11-12-23(26)27/h2-5,7-10H,6,11-18H2,1H3/p+1/fC23H30N3O2/h24H/q+1
InChI_3D	1S/C23H29N3O2/c1-28-22-10-5-4-9-21(22)25-17-15-24(16-18-25)13-6-14-26-20-8-3-2-7-19(20)11-12-23(26)27/h2-5,7-10H,6,11-18H2,1H3/p+1
AuxInfo	1/1/N:20,1,2,3,4,21,5,6,7,8,14,15,23,22,18,19,16,17,9,10,11,12,13,26,25,24,27,28/E:(15,16)(17,18)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;;s9;s13s14;;;s16;s17;;;s21;s21;s10s13s22;s11s16s17;s18s19s23;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0089,0;4.8769,10.2672,0;5.8619,10.0946,0;.8707,-.4993,0;.8707,1.5185,0;4.2304,9.5043,0;6.2039,9.1494,0;1.7371,0,0;1.7414,1.0089,0;4.5724,8.559,0;5.5609,8.3768,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.266,6.8557,0;2.9425,7.9772,0;3.6162,6.0889,0;2.2927,7.2104,0;6.8856,7.2609,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.6125,1.5125,0;3.9259,7.7961,0;2.6263,6.2625,0;4.3535,1.4968,0;5.9011,7.4365,0;-.4326,-.2506,0;-.4338,1.2576,0;4.7067,10.7374,0;6.1834,10.4775,0;.8712,-.9993,0;.8707,2.0185,0;3.7383,9.5927,0;6.6964,9.0631,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.6997,7.1044,0;4.5859,6.4714,0;2.5109,8.2297,0;3.1166,8.4459,0;4.0485,5.8376,0;3.4447,5.6192,0;1.8575,6.9642,0;1.9739,7.5956,0;6.9734,7.7532,0;6.7979,6.7687,0;7.3778,7.1732,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;2.1334,6.179,0;
Duplicates	CHEMBL5189614_m1_p7;CHEMBL5222031_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189614_m1_p7.sdf