CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190402_p7 (2532619)

Formula C₃₃H₄₅N₅

MW 511.75

InChIKey SMDARYIOFSTRKL-VPSPQMCONA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.98

logP 0.8904

PSA 54.99

MR 168.689

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 890.06412

PM7_Total_Energy_ev -5555.73953

PM7_Electronic_Energy_ev -52803.18838

PM7_Dipole_Debye 20.5031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.266

PM7_LUMO_Energy_ev -8.77

PM7_COSMO_Area_square_ang 603.45

PM7_COSMO_Volue_cubic_ang 677.78

PM7_Electron_Affinity_ev 8.77

PM7_Ionization_Energy_ev 15.266

PM7_Energy_Gap_ev 6.496

PM7_Global_Hardness_ev 3.248

PM7_Global_Softness_ev 0.3078817733990148

PM7_Chemical_Potential_ev -12.018

PM7_Electronigativity_ev 12.018

PM7_Back_Donation_Energy_ev -0.812

PM7_Electrophilicity_ev 22.23404002463054

OPENEYE_Name 3-[[2-[[3-(dimethylammonio)propylammonio]methyl]naphtho[2,3-a]acridin-10-yl]methylammonio]propyl-dimethyl-ammonium

SMILES c1cc(cc2c1cc3c(c2)ccc4c3cc5cc(ccc5n4)C[NH2+]CCC[NH+](C)C)C[NH2+]CCC[NH+](C)C

Canonical_SMILES C[NH+](CCC[NH2+]Cc1ccc2c(c1)cc1c(c2)c2cc3cc(C[NH2+]CCC[NH+](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/p+4/fC33H45N5/h34-35,37-38H/q+4

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/p+4

AuxInfo 1/1/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)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;/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;11.6019,7.9884,0;12.9715,7.6361,0;-4.2299,-2.3248,0;-3.8637,-3.6908,0;7.8057,4.5842,0;-.8646,1.5059,0;10.3886,6.1102,0;-2.3641,-1.0924,0;9.5276,5.6015,0;-1.8643,-.2263,0;11.2496,6.6188,0;-2.864,-1.9585,0;2.6079,-.4947,0;8.6667,5.0929,0;-1.3645,.6398,0;12.1106,7.1274,0;-3.3638,-2.8246,0;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;11.1714,7.7341,0;12.0324,8.2427,0;11.3476,8.4189,0;12.7172,8.0666,0;13.2259,7.2056,0;13.402,7.8904,0;-4.4799,-2.7579,0;-3.98,-1.8917,0;-4.663,-2.0749,0;-4.2967,-3.4408,0;-3.4306,-3.9407,0;-4.1136,-4.1238,0;7.5514,5.0147,0;8.06,4.1538,0;-1.2977,1.7559,0;-.6147,1.939,0;10.1343,6.5407,0;10.6429,5.6797,0;-2.7972,-.8425,0;-1.9311,-1.3423,0;9.782,5.171,0;9.2733,6.032,0;-1.4312,-.4762,0;-2.2974,.0236,0;10.9953,7.0493,0;11.5039,6.1883,0;-3.297,-1.7086,0;-2.4309,-2.2084,0;8.4123,5.5234,0;-1.7975,.8897,0;8.921,4.6624,0;-.9314,.3899,0;12.3649,6.697,0;-2.9308,-3.0746,0;

Duplicates CHEMBL5190402_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p7.sdf

Formula	C₃₃H₄₅N₅
MW	511.75
InChIKey	SMDARYIOFSTRKL-VPSPQMCONA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.98
logP	0.8904
PSA	54.99
MR	168.689
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	890.06412
PM7_Total_Energy_ev	-5555.73953
PM7_Electronic_Energy_ev	-52803.18838
PM7_Dipole_Debye	20.5031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.266
PM7_LUMO_Energy_ev	-8.77
PM7_COSMO_Area_square_ang	603.45
PM7_COSMO_Volue_cubic_ang	677.78
PM7_Electron_Affinity_ev	8.77
PM7_Ionization_Energy_ev	15.266
PM7_Energy_Gap_ev	6.496
PM7_Global_Hardness_ev	3.248
PM7_Global_Softness_ev	0.3078817733990148
PM7_Chemical_Potential_ev	-12.018
PM7_Electronigativity_ev	12.018
PM7_Back_Donation_Energy_ev	-0.812
PM7_Electrophilicity_ev	22.23404002463054
OPENEYE_Name	3-[[2-[[3-(dimethylammonio)propylammonio]methyl]naphtho[2,3-a]acridin-10-yl]methylammonio]propyl-dimethyl-ammonium
SMILES	c1cc(cc2c1cc3c(c2)ccc4c3cc5cc(ccc5n4)C[NH2+]CCC[NH+](C)C)C[NH2+]CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCC[NH2+]Cc1ccc2c(c1)cc1c(c2)c2cc3cc(C[NH2+]CCC[NH+](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/p+4/fC33H45N5/h34-35,37-38H/q+4
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/p+4
AuxInfo	1/1/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)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;/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;11.6019,7.9884,0;12.9715,7.6361,0;-4.2299,-2.3248,0;-3.8637,-3.6908,0;7.8057,4.5842,0;-.8646,1.5059,0;10.3886,6.1102,0;-2.3641,-1.0924,0;9.5276,5.6015,0;-1.8643,-.2263,0;11.2496,6.6188,0;-2.864,-1.9585,0;2.6079,-.4947,0;8.6667,5.0929,0;-1.3645,.6398,0;12.1106,7.1274,0;-3.3638,-2.8246,0;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;11.1714,7.7341,0;12.0324,8.2427,0;11.3476,8.4189,0;12.7172,8.0666,0;13.2259,7.2056,0;13.402,7.8904,0;-4.4799,-2.7579,0;-3.98,-1.8917,0;-4.663,-2.0749,0;-4.2967,-3.4408,0;-3.4306,-3.9407,0;-4.1136,-4.1238,0;7.5514,5.0147,0;8.06,4.1538,0;-1.2977,1.7559,0;-.6147,1.939,0;10.1343,6.5407,0;10.6429,5.6797,0;-2.7972,-.8425,0;-1.9311,-1.3423,0;9.782,5.171,0;9.2733,6.032,0;-1.4312,-.4762,0;-2.2974,.0236,0;10.9953,7.0493,0;11.5039,6.1883,0;-3.297,-1.7086,0;-2.4309,-2.2084,0;8.4123,5.5234,0;-1.7975,.8897,0;8.921,4.6624,0;-.9314,.3899,0;12.3649,6.697,0;-2.9308,-3.0746,0;
Duplicates	CHEMBL5190402_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190402_p7.sdf