CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198409_p7 (2541331)

Formula C₃₇H₃₃N₄

MW 533.69

InChIKey IINNPWUWJAFATL-VNROJDGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.97

logP 7.6132

PSA 36.36

MR 178.923

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 350.72789

PM7_Total_Energy_ev -5725.19547

PM7_Electronic_Energy_ev -60350.35732

PM7_Dipole_Debye 30.95066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev -4.038

PM7_COSMO_Area_square_ang 531.3

PM7_COSMO_Volue_cubic_ang 687.81

PM7_Electron_Affinity_ev 4.038

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 6.062

PM7_Global_Hardness_ev 3.031

PM7_Global_Softness_ev 0.32992411745298583

PM7_Chemical_Potential_ev -7.069

PM7_Electronigativity_ev 7.069

PM7_Back_Donation_Energy_ev -0.75775

PM7_Electrophilicity_ev 8.243279610689541

OPENEYE_Name 4-(4-benzylphenyl)-6-[4-(4-prop-2-ynylpiperazin-4-ium-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indole

SMILES C#CC[NH+]1CCN(CC1)c2ccc(cc2)c3ccc4c(c3)c5c(ccnc5[nH]4)c6ccc(cc6)Cc7ccccc7

Canonical_SMILES C#CC[NH+]1CCN(CC1)c1ccc(cc1)c1ccc2c(c1)c1c([nH]2)nccc1c1ccc(cc1)Cc1ccccc1

InChI 1/C37H32N4/c1-2-20-40-21-23-41(24-22-40)32-15-12-29(13-16-32)31-14-17-35-34(26-31)36-33(18-19-38-37(36)39-35)30-10-8-28(9-11-30)25-27-6-4-3-5-7-27/h1,3-19,26H,20-25H2,(H,38,39)/p+1/fC37H33N4/h39-40H/q+1

InChI_3D 1S/C37H32N4/c1-2-20-40-21-23-41(24-22-40)32-15-12-29(13-16-32)31-14-17-35-34(26-31)36-33(18-19-38-37(36)39-35)30-10-8-28(9-11-30)25-27-6-4-3-5-7-27/h1,3-19,26H,20-25H2,(H,38,39)/p+1

AuxInfo 1/1/N:1,2,3,4,5,11,12,13,14,6,7,9,10,8,16,17,15,18,20,36,34,35,32,33,37,19,27,28,24,23,25,30,26,21,29,22,31,38,39,41,40/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(21,22)(23,24)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;;s4;d5;d6;s7;d8;d9;s10;;;d18;s19;s21;s6d7;s9d10;s8d19s24;s18d22s23;d11s12;s13d14;s15d21;s16d17;s22;;;s32;s33;s2;s27s28;s20d31;s29s31;s30s32s33;s34s35s36;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s39;s41;/rC:7.3762,-6.0207,0;6.3869,-5.8743,0;-1.275,-8.5476,0;-2.2531,-8.3393,0;-.6012,-7.8086,0;-2.1384,-3.0236,0;-3.7903,-3.5543,0;;1.3212,-1.5081,0;.0212,-2.6571,0;-2.5605,-7.3822,0;-.9087,-6.8516,0;-1.831,-3.9807,0;-3.4828,-4.5114,0;-.6715,.7607,0;1.9869,-2.2613,0;.6869,-3.4102,0;-4.6369,-.9329,0;-1.3124,-1.1604,0;-4.9434,.0258,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-3.1165,-2.8153,0;.3417,-1.7098,0;-.3205,-.9605,0;-3.6518,-1.1492,0;-1.8899,-6.6335,0;-2.5016,-4.7294,0;-1.6599,.5538,0;1.6731,-3.2162,0;-3.2868,.5554,0;3.3148,-3.7639,0;2.0149,-4.9127,0;3.9804,-4.517,0;2.6805,-5.6659,0;5.3977,-5.7279,0;-2.1958,-5.6815,0;-4.2648,.7681,0;-2.4768,1.1478,0;2.3353,-3.9655,0;3.6666,-5.4717,0;7.8708,-6.0939,0;-1.122,-9.0236,0;-2.5883,-8.7102,0;-.1126,-7.9149,0;-1.8032,-2.6527,0;-4.2789,-3.448,0;.49,.0996,0;1.4794,-1.0338,0;-.469,-2.7558,0;-3.0496,-7.2781,0;-.5718,-6.4821,0;-1.3419,-4.0848,0;-3.8197,-4.8808,0;-.5139,1.2352,0;2.4766,-2.1604,0;.5266,-3.8839,0;-4.9736,-1.3026,0;-1.4713,-1.6345,0;-5.4318,.1328,0;3.1309,-3.2989,0;3.741,-3.5025,0;1.7031,-5.3036,0;1.5761,-4.6731,0;4.2911,-4.1253,0;4.4206,-4.7541,0;2.8618,-6.1319,0;2.2536,-5.9261,0;5.3245,-6.2225,0;5.4709,-5.2333,0;-2.6718,-5.8344,0;-1.7197,-5.5285,0;-2.4775,1.6478,0;3.6784,-5.9716,0;

Duplicates CHEMBL5198409_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198409_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198409_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198409_p7.sdf

Formula	C₃₇H₃₃N₄
MW	533.69
InChIKey	IINNPWUWJAFATL-VNROJDGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.97
logP	7.6132
PSA	36.36
MR	178.923
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	350.72789
PM7_Total_Energy_ev	-5725.19547
PM7_Electronic_Energy_ev	-60350.35732
PM7_Dipole_Debye	30.95066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	-4.038
PM7_COSMO_Area_square_ang	531.3
PM7_COSMO_Volue_cubic_ang	687.81
PM7_Electron_Affinity_ev	4.038
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	6.062
PM7_Global_Hardness_ev	3.031
PM7_Global_Softness_ev	0.32992411745298583
PM7_Chemical_Potential_ev	-7.069
PM7_Electronigativity_ev	7.069
PM7_Back_Donation_Energy_ev	-0.75775
PM7_Electrophilicity_ev	8.243279610689541
OPENEYE_Name	4-(4-benzylphenyl)-6-[4-(4-prop-2-ynylpiperazin-4-ium-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indole
SMILES	C#CC[NH+]1CCN(CC1)c2ccc(cc2)c3ccc4c(c3)c5c(ccnc5[nH]4)c6ccc(cc6)Cc7ccccc7
Canonical_SMILES	C#CC[NH+]1CCN(CC1)c1ccc(cc1)c1ccc2c(c1)c1c([nH]2)nccc1c1ccc(cc1)Cc1ccccc1
InChI	1/C37H32N4/c1-2-20-40-21-23-41(24-22-40)32-15-12-29(13-16-32)31-14-17-35-34(26-31)36-33(18-19-38-37(36)39-35)30-10-8-28(9-11-30)25-27-6-4-3-5-7-27/h1,3-19,26H,20-25H2,(H,38,39)/p+1/fC37H33N4/h39-40H/q+1
InChI_3D	1S/C37H32N4/c1-2-20-40-21-23-41(24-22-40)32-15-12-29(13-16-32)31-14-17-35-34(26-31)36-33(18-19-38-37(36)39-35)30-10-8-28(9-11-30)25-27-6-4-3-5-7-27/h1,3-19,26H,20-25H2,(H,38,39)/p+1
AuxInfo	1/1/N:1,2,3,4,5,11,12,13,14,6,7,9,10,8,16,17,15,18,20,36,34,35,32,33,37,19,27,28,24,23,25,30,26,21,29,22,31,38,39,41,40/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(21,22)(23,24)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;;;s4;d5;d6;s7;d8;d9;s10;;;d18;s19;s21;s6d7;s9d10;s8d19s24;s18d22s23;d11s12;s13d14;s15d21;s16d17;s22;;;s32;s33;s2;s27s28;s20d31;s29s31;s30s32s33;s34s35s36;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s39;s41;/rC:7.3762,-6.0207,0;6.3869,-5.8743,0;-1.275,-8.5476,0;-2.2531,-8.3393,0;-.6012,-7.8086,0;-2.1384,-3.0236,0;-3.7903,-3.5543,0;;1.3212,-1.5081,0;.0212,-2.6571,0;-2.5605,-7.3822,0;-.9087,-6.8516,0;-1.831,-3.9807,0;-3.4828,-4.5114,0;-.6715,.7607,0;1.9869,-2.2613,0;.6869,-3.4102,0;-4.6369,-.9329,0;-1.3124,-1.1604,0;-4.9434,.0258,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-3.1165,-2.8153,0;.3417,-1.7098,0;-.3205,-.9605,0;-3.6518,-1.1492,0;-1.8899,-6.6335,0;-2.5016,-4.7294,0;-1.6599,.5538,0;1.6731,-3.2162,0;-3.2868,.5554,0;3.3148,-3.7639,0;2.0149,-4.9127,0;3.9804,-4.517,0;2.6805,-5.6659,0;5.3977,-5.7279,0;-2.1958,-5.6815,0;-4.2648,.7681,0;-2.4768,1.1478,0;2.3353,-3.9655,0;3.6666,-5.4717,0;7.8708,-6.0939,0;-1.122,-9.0236,0;-2.5883,-8.7102,0;-.1126,-7.9149,0;-1.8032,-2.6527,0;-4.2789,-3.448,0;.49,.0996,0;1.4794,-1.0338,0;-.469,-2.7558,0;-3.0496,-7.2781,0;-.5718,-6.4821,0;-1.3419,-4.0848,0;-3.8197,-4.8808,0;-.5139,1.2352,0;2.4766,-2.1604,0;.5266,-3.8839,0;-4.9736,-1.3026,0;-1.4713,-1.6345,0;-5.4318,.1328,0;3.1309,-3.2989,0;3.741,-3.5025,0;1.7031,-5.3036,0;1.5761,-4.6731,0;4.2911,-4.1253,0;4.4206,-4.7541,0;2.8618,-6.1319,0;2.2536,-5.9261,0;5.3245,-6.2225,0;5.4709,-5.2333,0;-2.6718,-5.8344,0;-1.7197,-5.5285,0;-2.4775,1.6478,0;3.6784,-5.9716,0;
Duplicates	CHEMBL5198409_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198409_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198409_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198409_p7.sdf