CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190402_p0 (2532618)

Formula C₃₃H₄₁N₅

MW 507.72

InChIKey SMDARYIOFSTRKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.98

logP 6.5588

PSA 43.43

MR 163.658

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.702

PM7_Total_Energy_ev -5536.03463

PM7_Electronic_Energy_ev -53273.82057

PM7_Dipole_Debye 2.01089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 586.26

PM7_COSMO_Volue_cubic_ang 658.94

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 6.819

PM7_Global_Hardness_ev 3.4095

PM7_Global_Softness_ev 0.2932981375568265

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -0.852375

PM7_Electrophilicity_ev 3.498803380261035

OPENEYE_Name ~{N}-[[2-[[3-(dimethylamino)propylamino]methyl]naphtho[2,3-a]acridin-10-yl]methyl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

SMILES c1cc(cc2c1cc3c(c2)ccc4c3cc5cc(ccc5n4)CNCCCN(C)C)CNCCCN(C)C

Canonical_SMILES CN(CCCNCc1ccc2c(c1)cc1c(c2)c2cc3cc(CNCCCN(C)C)ccc3nc2cc1)C

InChI 1/C33H41N5/c1-37(2)15-5-13-34-22-24-7-9-26-20-30-27(19-28(26)17-24)10-12-33-31(30)21-29-18-25(8-11-32(29)36-33)23-35-14-6-16-38(3)4/h7-12,17-21,34-35H,5-6,13-16,22-23H2,1-4H3

InChI_3D 1S/C33H41N5/c1-37(2)15-5-13-34-22-24-7-9-26-20-30-27(19-28(26)17-24)10-12-33-31(30)21-29-18-25(8-11-32(29)36-33)23-35-14-6-16-38(3)4/h7-12,17-21,34-35H,5-6,13-16,22-23H2,1-4H3

AuxInfo 1/0/N:22,23,24,25,28,29,3,4,1,2,6,5,30,31,32,33,10,11,7,8,9,26,27,18,19,12,13,14,15,16,17,20,21,35,36,34,37,38/E:(1,2)(3,4)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;;;;s1s8;s2d7;s7s10d12;d9s11;d8s13;s9s16;s3d10;s4d11;s6s15;s5d17;;;;;s18;s19;;;s28;s29;s28;s29;d20s21;s26s30;s27s31;s22s23s32;s24s25s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;/rC:5.1725,4.0628,0;5.2212,.0208,0;6.0532,4.5763,0;;4.3505,-.4883,0;.8693,-.5021,0;6.083,1.5391,0;4.3265,2.5314,0;2.6009,1.5142,0;6.953,3.0572,0;.8671,1.508,0;5.1913,3.0451,0;5.2146,1.0284,0;6.0769,2.5419,0;1.7371,1.0105,0;4.3366,1.5272,0;3.4715,1.0189,0;6.9447,4.0756,0;.0015,1.0061,0;1.738,.0051,0;3.4759,.0101,0;12.1606,2.1277,0;13.0116,3.6363,0;-.8655,6.5059,0;-2.5976,6.5056,0;7.8057,4.5842,0;-.8646,1.5059,0;10.4086,4.1103,0;-1.7311,4.0058,0;9.5376,4.6016,0;-1.7309,3.0058,0;11.2796,3.619,0;-1.7313,5.0058,0;2.6079,-.4947,0;8.6667,5.0929,0;-1.7307,2.0058,0;12.1506,3.1276,0;-1.7315,6.0058,0;4.7367,4.3079,0;5.6557,-.2266,0;6.0492,5.0763,0;-.4332,-.2496,0;4.3533,-.9883,0;.8705,-1.0021,0;6.5178,1.2922,0;3.8907,2.7765,0;2.5982,2.0142,0;7.388,2.8107,0;.8656,2.008,0;11.6606,2.1227,0;12.6606,2.1327,0;12.1656,1.6277,0;13.2659,3.2058,0;12.7573,4.0668,0;13.4421,3.8906,0;-.6155,6.073,0;-1.1156,6.9389,0;-.4326,6.756,0;-2.3477,6.9387,0;-3.0306,6.7555,0;-2.8475,6.0726,0;7.5514,5.0147,0;8.06,4.1538,0;-1.1145,1.0729,0;-.6147,1.939,0;10.163,3.6748,0;10.6543,4.5458,0;-1.2311,4.0059,0;-2.2311,4.0057,0;9.7833,5.0371,0;9.292,4.1661,0;-2.2309,3.0057,0;-1.2309,3.0059,0;11.034,3.1835,0;11.5253,4.0545,0;-1.2313,5.0059,0;-2.2313,5.0057,0;8.6617,5.5929,0;-2.1637,1.7557,0;

Duplicates CHEMBL5190402_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p0.sdf

Formula	C₃₃H₄₁N₅
MW	507.72
InChIKey	SMDARYIOFSTRKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.98
logP	6.5588
PSA	43.43
MR	163.658
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.702
PM7_Total_Energy_ev	-5536.03463
PM7_Electronic_Energy_ev	-53273.82057
PM7_Dipole_Debye	2.01089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	586.26
PM7_COSMO_Volue_cubic_ang	658.94
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	6.819
PM7_Global_Hardness_ev	3.4095
PM7_Global_Softness_ev	0.2932981375568265
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-0.852375
PM7_Electrophilicity_ev	3.498803380261035
OPENEYE_Name	~{N}-[[2-[[3-(dimethylamino)propylamino]methyl]naphtho[2,3-a]acridin-10-yl]methyl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
SMILES	c1cc(cc2c1cc3c(c2)ccc4c3cc5cc(ccc5n4)CNCCCN(C)C)CNCCCN(C)C
Canonical_SMILES	CN(CCCNCc1ccc2c(c1)cc1c(c2)c2cc3cc(CNCCCN(C)C)ccc3nc2cc1)C
InChI	1/C33H41N5/c1-37(2)15-5-13-34-22-24-7-9-26-20-30-27(19-28(26)17-24)10-12-33-31(30)21-29-18-25(8-11-32(29)36-33)23-35-14-6-16-38(3)4/h7-12,17-21,34-35H,5-6,13-16,22-23H2,1-4H3
InChI_3D	1S/C33H41N5/c1-37(2)15-5-13-34-22-24-7-9-26-20-30-27(19-28(26)17-24)10-12-33-31(30)21-29-18-25(8-11-32(29)36-33)23-35-14-6-16-38(3)4/h7-12,17-21,34-35H,5-6,13-16,22-23H2,1-4H3
AuxInfo	1/0/N:22,23,24,25,28,29,3,4,1,2,6,5,30,31,32,33,10,11,7,8,9,26,27,18,19,12,13,14,15,16,17,20,21,35,36,34,37,38/E:(1,2)(3,4)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;;;;s1s8;s2d7;s7s10d12;d9s11;d8s13;s9s16;s3d10;s4d11;s6s15;s5d17;;;;;s18;s19;;;s28;s29;s28;s29;d20s21;s26s30;s27s31;s22s23s32;s24s25s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;/rC:5.1725,4.0628,0;5.2212,.0208,0;6.0532,4.5763,0;;4.3505,-.4883,0;.8693,-.5021,0;6.083,1.5391,0;4.3265,2.5314,0;2.6009,1.5142,0;6.953,3.0572,0;.8671,1.508,0;5.1913,3.0451,0;5.2146,1.0284,0;6.0769,2.5419,0;1.7371,1.0105,0;4.3366,1.5272,0;3.4715,1.0189,0;6.9447,4.0756,0;.0015,1.0061,0;1.738,.0051,0;3.4759,.0101,0;12.1606,2.1277,0;13.0116,3.6363,0;-.8655,6.5059,0;-2.5976,6.5056,0;7.8057,4.5842,0;-.8646,1.5059,0;10.4086,4.1103,0;-1.7311,4.0058,0;9.5376,4.6016,0;-1.7309,3.0058,0;11.2796,3.619,0;-1.7313,5.0058,0;2.6079,-.4947,0;8.6667,5.0929,0;-1.7307,2.0058,0;12.1506,3.1276,0;-1.7315,6.0058,0;4.7367,4.3079,0;5.6557,-.2266,0;6.0492,5.0763,0;-.4332,-.2496,0;4.3533,-.9883,0;.8705,-1.0021,0;6.5178,1.2922,0;3.8907,2.7765,0;2.5982,2.0142,0;7.388,2.8107,0;.8656,2.008,0;11.6606,2.1227,0;12.6606,2.1327,0;12.1656,1.6277,0;13.2659,3.2058,0;12.7573,4.0668,0;13.4421,3.8906,0;-.6155,6.073,0;-1.1156,6.9389,0;-.4326,6.756,0;-2.3477,6.9387,0;-3.0306,6.7555,0;-2.8475,6.0726,0;7.5514,5.0147,0;8.06,4.1538,0;-1.1145,1.0729,0;-.6147,1.939,0;10.163,3.6748,0;10.6543,4.5458,0;-1.2311,4.0059,0;-2.2311,4.0057,0;9.7833,5.0371,0;9.292,4.1661,0;-2.2309,3.0057,0;-1.2309,3.0059,0;11.034,3.1835,0;11.5253,4.0545,0;-1.2313,5.0059,0;-2.2313,5.0057,0;8.6617,5.5929,0;-2.1637,1.7557,0;
Duplicates	CHEMBL5190402_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p0.sdf