CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191902_p0 (2534242)

Formula C₂₄H₂₅N₅O₂

MW 415.49

InChIKey HVMCCECEBUFEKI-CKFYMFOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.6943

PSA 109.05

MR 121.413

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.02908

PM7_Total_Energy_ev -4805.44521

PM7_Electronic_Energy_ev -42681.01223

PM7_Dipole_Debye 5.96746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 425.06

PM7_COSMO_Volue_cubic_ang 499.98

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -4.606

PM7_Electronigativity_ev 4.606

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 2.8400583668005357

OPENEYE_Name methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(cyclopropylmethyl)imidazo[4,5-c]quinoline-7-carboxylate

SMILES c1cc(cc2c1c3c(c(n2)N)nc(n3Cc4ccc(cc4)CN)CC5CC5)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)nc(c1c2n(Cc2ccc(cc2)CN)c(n1)CC1CC1)N

InChI 1/C24H25N5O2/c1-31-24(30)17-8-9-18-19(11-17)27-23(26)21-22(18)29(20(28-21)10-14-2-3-14)13-16-6-4-15(12-25)5-7-16/h4-9,11,14H,2-3,10,12-13,25H2,1H3,(H2,26,27)/f/h26H2

InChI_3D 1S/C24H25N5O2/c1-31-24(30)17-8-9-18-19(11-17)27-23(26)21-22(18)29(20(28-21)10-14-2-3-14)13-16-6-4-15(12-25)5-7-16/h4-9,11,14H,2-3,10,12-13,25H2,1H3,(H2,26,27)

AuxInfo 1/1/N:21,18,19,5,6,3,4,2,1,24,7,23,22,20,11,10,9,8,12,16,13,14,15,17,29,28,25,26,27,30,31/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2d7;s3d4;s5d6;s7d8;;s8d13;s13;;s9;;s18;s18s19;;s10;s11;s16s20;s12d15;s13d16;s14s16s22;s15;s23;d17;s17s21;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s28;s29;s29;/rC:.8679,1.5134,0;0,1.0056,0;1.7953,4.9373,0;.5022,3.7805,0;1.1251,5.6865,0;-.168,4.5296,0;.8679,-.4978,0;1.7358,1.0056,0;;1.4805,3.9881,0;.14,5.4864,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;-.8653,-.5012,0;6.1402,4.6321,0;5.9701,5.6175,0;5.1996,4.9771,0;-1.7292,-2.0025,0;2.1472,3.2429,0;-.5267,6.2317,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;-1.1935,6.977,0;-1.732,-.0025,0;-.8639,-1.5012,0;.8679,2.0134,0;-.4337,1.2543,0;2.2848,5.039,0;.3469,3.3052,0;1.2825,6.161,0;-.6571,4.4258,0;.8677,-.9978,0;6.6402,4.6304,0;6.052,4.1399,0;5.722,6.0516,0;6.4406,5.7866,0;4.8179,5.2999,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;2.5199,3.5763,0;1.7746,2.9095,0;-.1541,6.5651,0;-.8994,5.8983,0;3.8876,3.7157,0;4.752,3.2129,0;4.7739,-.2474,0;4.3412,-.9975,0;-1.0375,7.452,0;-1.6829,6.8746,0;

Duplicates CHEMBL5191902_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191902_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191902_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191902_p0.sdf

Formula	C₂₄H₂₅N₅O₂
MW	415.49
InChIKey	HVMCCECEBUFEKI-CKFYMFOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.6943
PSA	109.05
MR	121.413
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.02908
PM7_Total_Energy_ev	-4805.44521
PM7_Electronic_Energy_ev	-42681.01223
PM7_Dipole_Debye	5.96746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	425.06
PM7_COSMO_Volue_cubic_ang	499.98
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-4.606
PM7_Electronigativity_ev	4.606
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	2.8400583668005357
OPENEYE_Name	methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-(cyclopropylmethyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILES	c1cc(cc2c1c3c(c(n2)N)nc(n3Cc4ccc(cc4)CN)CC5CC5)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)nc(c1c2n(Cc2ccc(cc2)CN)c(n1)CC1CC1)N
InChI	1/C24H25N5O2/c1-31-24(30)17-8-9-18-19(11-17)27-23(26)21-22(18)29(20(28-21)10-14-2-3-14)13-16-6-4-15(12-25)5-7-16/h4-9,11,14H,2-3,10,12-13,25H2,1H3,(H2,26,27)/f/h26H2
InChI_3D	1S/C24H25N5O2/c1-31-24(30)17-8-9-18-19(11-17)27-23(26)21-22(18)29(20(28-21)10-14-2-3-14)13-16-6-4-15(12-25)5-7-16/h4-9,11,14H,2-3,10,12-13,25H2,1H3,(H2,26,27)
AuxInfo	1/1/N:21,18,19,5,6,3,4,2,1,24,7,23,22,20,11,10,9,8,12,16,13,14,15,17,29,28,25,26,27,30,31/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2d7;s3d4;s5d6;s7d8;;s8d13;s13;;s9;;s18;s18s19;;s10;s11;s16s20;s12d15;s13d16;s14s16s22;s15;s23;d17;s17s21;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s28;s29;s29;/rC:.8679,1.5134,0;0,1.0056,0;1.7953,4.9373,0;.5022,3.7805,0;1.1251,5.6865,0;-.168,4.5296,0;.8679,-.4978,0;1.7358,1.0056,0;;1.4805,3.9881,0;.14,5.4864,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;-.8653,-.5012,0;6.1402,4.6321,0;5.9701,5.6175,0;5.1996,4.9771,0;-1.7292,-2.0025,0;2.1472,3.2429,0;-.5267,6.2317,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;-1.1935,6.977,0;-1.732,-.0025,0;-.8639,-1.5012,0;.8679,2.0134,0;-.4337,1.2543,0;2.2848,5.039,0;.3469,3.3052,0;1.2825,6.161,0;-.6571,4.4258,0;.8677,-.9978,0;6.6402,4.6304,0;6.052,4.1399,0;5.722,6.0516,0;6.4406,5.7866,0;4.8179,5.2999,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;2.5199,3.5763,0;1.7746,2.9095,0;-.1541,6.5651,0;-.8994,5.8983,0;3.8876,3.7157,0;4.752,3.2129,0;4.7739,-.2474,0;4.3412,-.9975,0;-1.0375,7.452,0;-1.6829,6.8746,0;
Duplicates	CHEMBL5191902_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191902_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191902_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191902_p0.sdf