CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04614_p0 (4925)

Formula C₃₂H₄₄N₄O

MW 500.73

InChIKey ROTFGKJJMRTWBD-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.97

logP 7.4657

PSA 69.81

MR 156.926

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.82077

PM7_Total_Energy_ev -5565.70935

PM7_Electronic_Energy_ev -52095.95002

PM7_Dipole_Debye 7.37061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 573.01

PM7_COSMO_Volue_cubic_ang 654.49

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 2.8132818508074853

OPENEYE_Name (5~{R})-5-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decylamino]-5,6,7,8-tetrahydro-1~{H}-quinolin-2-one

SMILES c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCNC4c5ccc(=O)[nH]c5CCC4

Canonical_SMILES O=c1ccc2c([nH]1)CCC[C@H]2NCCCCCCCCCCNc1c2CCCCc2nc2c1cccc2

InChI 1/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/f/h34,36H

InChI_3D 1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m1/s1

AuxInfo 1/1/N:24,23,26,25,28,27,1,18,2,19,30,29,20,3,15,4,16,21,17,10,11,32,31,12,5,6,22,13,7,9,14,8,36,35,33,34,37/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;;d10;s10;d12;s11;s6;s9;s13;s15;s16s18;s17;s20;s12s21;;s23;s23;s24;s25;s26;s27;s28;s29;s30;s7d9;s13s14;s8s31;s22s32;d14;s1;s2;s3;s4;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;s36;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;-8.2694,8.3584,0;-9.2605,8.1733,0;-7.9332,9.3037,0;-8.5874,10.0718,0;-9.9146,8.9412,0;4.3415,.5094,0;4.3422,-1.5068,0;-8.2509,11.0229,0;5.2154,.0028,0;5.2158,-1.0053,0;-7.2569,11.1953,0;-6.606,10.4244,0;-6.9491,9.4812,0;-1.7403,4.7451,0;-2.6076,5.2428,0;-.8729,4.2474,0;-3.475,5.7405,0;-.0056,3.7497,0;-4.3423,6.2382,0;.8618,3.2521,0;-5.2097,6.7359,0;1.7292,2.7544,0;-6.0771,7.2335,0;2.6038,-1.5046,0;-9.5779,9.8945,0;2.5965,2.2567,0;-6.9444,7.7312,0;-10.8979,8.7593,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;-7.9447,7.9782,0;-9.4274,7.702,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;-8.2515,11.5229,0;-8.7438,11.1072,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;-6.8242,11.4458,0;-7.4275,11.6653,0;-6.1727,10.175,0;-6.2854,10.8082,0;-6.4566,9.3951,0;-1.4914,5.1788,0;-1.9891,4.3114,0;-2.8565,4.8091,0;-2.3588,5.6765,0;-.6241,4.6811,0;-1.1218,3.8138,0;-3.7238,5.3068,0;-3.2261,6.1742,0;.2433,4.1834,0;-.2544,3.3161,0;-4.5912,5.8045,0;-4.0935,6.6718,0;1.1106,3.6857,0;.613,2.8184,0;-5.4585,6.3022,0;-4.9609,7.1695,0;1.978,3.1881,0;1.4803,2.3207,0;-6.3259,6.7999,0;-5.8282,7.6672,0;-9.9016,10.2756,0;3.0289,2.5078,0;-7.3768,7.4801,0;

Duplicates DB04614_p0;DB04615_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04614_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04614_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04614_p0.sdf

Formula	C₃₂H₄₄N₄O
MW	500.73
InChIKey	ROTFGKJJMRTWBD-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.97
logP	7.4657
PSA	69.81
MR	156.926
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.82077
PM7_Total_Energy_ev	-5565.70935
PM7_Electronic_Energy_ev	-52095.95002
PM7_Dipole_Debye	7.37061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	573.01
PM7_COSMO_Volue_cubic_ang	654.49
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	2.8132818508074853
OPENEYE_Name	(5~{R})-5-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decylamino]-5,6,7,8-tetrahydro-1~{H}-quinolin-2-one
SMILES	c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCNC4c5ccc(=O)[nH]c5CCC4
Canonical_SMILES	O=c1ccc2c([nH]1)CCC[C@H]2NCCCCCCCCCCNc1c2CCCCc2nc2c1cccc2
InChI	1/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/f/h34,36H
InChI_3D	1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m1/s1
AuxInfo	1/1/N:24,23,26,25,28,27,1,18,2,19,30,29,20,3,15,4,16,21,17,10,11,32,31,12,5,6,22,13,7,9,14,8,36,35,33,34,37/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;;d10;s10;d12;s11;s6;s9;s13;s15;s16s18;s17;s20;s12s21;;s23;s23;s24;s25;s26;s27;s28;s29;s30;s7d9;s13s14;s8s31;s22s32;d14;s1;s2;s3;s4;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;s36;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;-8.2694,8.3584,0;-9.2605,8.1733,0;-7.9332,9.3037,0;-8.5874,10.0718,0;-9.9146,8.9412,0;4.3415,.5094,0;4.3422,-1.5068,0;-8.2509,11.0229,0;5.2154,.0028,0;5.2158,-1.0053,0;-7.2569,11.1953,0;-6.606,10.4244,0;-6.9491,9.4812,0;-1.7403,4.7451,0;-2.6076,5.2428,0;-.8729,4.2474,0;-3.475,5.7405,0;-.0056,3.7497,0;-4.3423,6.2382,0;.8618,3.2521,0;-5.2097,6.7359,0;1.7292,2.7544,0;-6.0771,7.2335,0;2.6038,-1.5046,0;-9.5779,9.8945,0;2.5965,2.2567,0;-6.9444,7.7312,0;-10.8979,8.7593,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;-7.9447,7.9782,0;-9.4274,7.702,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;-8.2515,11.5229,0;-8.7438,11.1072,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;-6.8242,11.4458,0;-7.4275,11.6653,0;-6.1727,10.175,0;-6.2854,10.8082,0;-6.4566,9.3951,0;-1.4914,5.1788,0;-1.9891,4.3114,0;-2.8565,4.8091,0;-2.3588,5.6765,0;-.6241,4.6811,0;-1.1218,3.8138,0;-3.7238,5.3068,0;-3.2261,6.1742,0;.2433,4.1834,0;-.2544,3.3161,0;-4.5912,5.8045,0;-4.0935,6.6718,0;1.1106,3.6857,0;.613,2.8184,0;-5.4585,6.3022,0;-4.9609,7.1695,0;1.978,3.1881,0;1.4803,2.3207,0;-6.3259,6.7999,0;-5.8282,7.6672,0;-9.9016,10.2756,0;3.0289,2.5078,0;-7.3768,7.4801,0;
Duplicates	DB04614_p0;DB04615_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04614_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04614_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04614_p0.sdf