CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197076_p7 (2539926)

Formula C₃₀H₃₆N₃O

MW 454.63

InChIKey RRSIEECFZBTGLB-UKHDDGAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 5.9273

PSA 21.84

MR 149.593

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.18686

PM7_Total_Energy_ev -5016.95432

PM7_Electronic_Energy_ev -53302.69489

PM7_Dipole_Debye 8.29223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.451

PM7_LUMO_Energy_ev -3.442

PM7_COSMO_Area_square_ang 441.02

PM7_COSMO_Volue_cubic_ang 605.14

PM7_Electron_Affinity_ev 3.442

PM7_Ionization_Energy_ev 10.451

PM7_Energy_Gap_ev 7.009

PM7_Global_Hardness_ev 3.5045

PM7_Global_Softness_ev 0.28534741047225

PM7_Chemical_Potential_ev -6.9465

PM7_Electronigativity_ev 6.9465

PM7_Back_Donation_Energy_ev -0.876125

PM7_Electrophilicity_ev 6.884557319161079

OPENEYE_Name 1-[4-(4-benzhydrylpiperazin-4-ium-1-yl)butyl]-5-methoxy-indole

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCn4ccc5c4ccc(c5)OC

Canonical_SMILES COc1ccc2c(c1)ccn2CCCCN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI 1/C30H35N3O/c1-34-28-14-15-29-27(24-28)16-19-32(29)18-9-8-17-31-20-22-33(23-21-31)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-16,19,24,30H,8-9,17-18,20-23H2,1H3/p+1/fC30H36N3O/h33H/q+1

InChI_3D 1S/C30H35N3O/c1-34-28-14-15-29-27(24-28)16-19-32(29)18-9-8-17-31-20-22-33(23-21-31)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-16,19,24,30H,8-9,17-18,20-23H2,1H3/p+1

AuxInfo 1/1/N:25,1,2,3,4,5,6,27,26,7,8,9,10,12,11,13,29,28,15,21,22,23,24,14,17,18,16,20,19,30,32,31,33,34/E:(2,3)(4,5,6,7)(10,11,12,13)(20,21)(22,23)(25,26)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d13;s13s14;d7s8;d9s10;s11d16;s12d14;;;s21;s22;;;s26;s26;s27;s17s18;s15s19s28;s21s22s29;s23s24s30;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;/rC:2.7859,13.0892,0;7.6851,11.0207,0;3.7768,12.9548,0;2.1694,12.3017,0;7.5507,10.0298,0;6.8977,11.6372,0;4.1552,12.0235,0;2.5478,11.3705,0;6.6195,9.6514,0;5.9664,11.2588,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.5426,11.2266,0;5.8226,10.264,0;1.736,1.0058,0;;3.5676,6.8135,0;5.2175,6.2774,0;3.8782,7.7694,0;5.5281,7.2333,0;-.8639,-1.5013,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;4.2013,9.6053,0;2.6938,1.3169,0;4.2388,6.0722,0;4.86,7.984,0;-.8653,-.5013,0;2.5977,13.5524,0;8.1484,11.2089,0;4.0833,13.3498,0;1.6743,12.3711,0;7.9458,9.7233,0;6.967,12.1324,0;4.6507,11.9563,0;2.2396,10.9768,0;6.5523,9.156,0;5.5727,11.5671,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;3.2605,6.4189,0;3.1259,7.0478,0;5.7126,6.2074,0;5.2341,5.7777,0;3.383,7.838,0;3.8588,8.269,0;5.8375,7.6261,0;5.9691,6.9977,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;3.7381,9.4171,0;5.2845,8.2482,0;

Duplicates CHEMBL5197076_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p7.sdf

Formula	C₃₀H₃₆N₃O
MW	454.63
InChIKey	RRSIEECFZBTGLB-UKHDDGAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	5.9273
PSA	21.84
MR	149.593
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.18686
PM7_Total_Energy_ev	-5016.95432
PM7_Electronic_Energy_ev	-53302.69489
PM7_Dipole_Debye	8.29223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.451
PM7_LUMO_Energy_ev	-3.442
PM7_COSMO_Area_square_ang	441.02
PM7_COSMO_Volue_cubic_ang	605.14
PM7_Electron_Affinity_ev	3.442
PM7_Ionization_Energy_ev	10.451
PM7_Energy_Gap_ev	7.009
PM7_Global_Hardness_ev	3.5045
PM7_Global_Softness_ev	0.28534741047225
PM7_Chemical_Potential_ev	-6.9465
PM7_Electronigativity_ev	6.9465
PM7_Back_Donation_Energy_ev	-0.876125
PM7_Electrophilicity_ev	6.884557319161079
OPENEYE_Name	1-[4-(4-benzhydrylpiperazin-4-ium-1-yl)butyl]-5-methoxy-indole
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCn4ccc5c4ccc(c5)OC
Canonical_SMILES	COc1ccc2c(c1)ccn2CCCCN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
InChI	1/C30H35N3O/c1-34-28-14-15-29-27(24-28)16-19-32(29)18-9-8-17-31-20-22-33(23-21-31)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-16,19,24,30H,8-9,17-18,20-23H2,1H3/p+1/fC30H36N3O/h33H/q+1
InChI_3D	1S/C30H35N3O/c1-34-28-14-15-29-27(24-28)16-19-32(29)18-9-8-17-31-20-22-33(23-21-31)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-16,19,24,30H,8-9,17-18,20-23H2,1H3/p+1
AuxInfo	1/1/N:25,1,2,3,4,5,6,27,26,7,8,9,10,12,11,13,29,28,15,21,22,23,24,14,17,18,16,20,19,30,32,31,33,34/E:(2,3)(4,5,6,7)(10,11,12,13)(20,21)(22,23)(25,26)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;;d13;s13s14;d7s8;d9s10;s11d16;s12d14;;;s21;s22;;;s26;s26;s27;s17s18;s15s19s28;s21s22s29;s23s24s30;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;/rC:2.7859,13.0892,0;7.6851,11.0207,0;3.7768,12.9548,0;2.1694,12.3017,0;7.5507,10.0298,0;6.8977,11.6372,0;4.1552,12.0235,0;2.5478,11.3705,0;6.6195,9.6514,0;5.9664,11.2588,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;3.5426,11.2266,0;5.8226,10.264,0;1.736,1.0058,0;;3.5676,6.8135,0;5.2175,6.2774,0;3.8782,7.7694,0;5.5281,7.2333,0;-.8639,-1.5013,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;4.2013,9.6053,0;2.6938,1.3169,0;4.2388,6.0722,0;4.86,7.984,0;-.8653,-.5013,0;2.5977,13.5524,0;8.1484,11.2089,0;4.0833,13.3498,0;1.6743,12.3711,0;7.9458,9.7233,0;6.967,12.1324,0;4.6507,11.9563,0;2.2396,10.9768,0;6.5523,9.156,0;5.5727,11.5671,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;3.2605,6.4189,0;3.1259,7.0478,0;5.7126,6.2074,0;5.2341,5.7777,0;3.383,7.838,0;3.8588,8.269,0;5.8375,7.6261,0;5.9691,6.9977,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;3.7381,9.4171,0;5.2845,8.2482,0;
Duplicates	CHEMBL5197076_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197076_p7.sdf