CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11896_p7 (9618)

Formula C₃₂H₄₂N₉O₄

MW 616.74

InChIKey DWZAEMINVBZMHQ-QYCNXIHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.52

logP 1.8188

PSA 129.49

MR 183.326

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.11596

PM7_Total_Energy_ev -7347.08494

PM7_Electronic_Energy_ev -72272.46946

PM7_Dipole_Debye 50.62033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.952

PM7_LUMO_Energy_ev -4.016

PM7_COSMO_Area_square_ang 631.53

PM7_COSMO_Volue_cubic_ang 733.55

PM7_Electron_Affinity_ev 4.016

PM7_Ionization_Energy_ev 9.952

PM7_Energy_Gap_ev 5.936

PM7_Global_Hardness_ev 2.968

PM7_Global_Softness_ev 0.33692722371967654

PM7_Chemical_Potential_ev -6.984

PM7_Electronigativity_ev 6.984

PM7_Back_Donation_Energy_ev -0.742

PM7_Electrophilicity_ev 8.217024258760107

OPENEYE_Name [1-[4-[[4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]-4-piperidyl]-dimethyl-ammonium

SMILES c1cc(ccc1c2nc(nc(n2)N3CCOCC3)N4CCOCC4)NC(=O)Nc5ccc(cc5)C(=O)N6CCC(CC6)[NH+](C)C

Canonical_SMILES O=C(Nc1ccc(cc1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)Nc1ccc(cc1)C(=O)N1CCC(CC1)[NH+](C)C

InChI 1/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)/p+1/fC32H42N9O4/h33-34,38H/q+1

InChI_3D 1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)/p+1

AuxInfo 1/1/N:31,32,1,2,3,4,5,6,7,8,18,19,20,21,22,23,24,25,26,27,28,29,9,10,11,12,30,13,16,14,15,17,39,40,33,34,35,41,38,36,37,42,43,44,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(30,31)(35,36)(40,41)(44,45)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s10;;;;s18;s19;;;;;s22;s23;s24;s25;s18s19;;;d13s14;s13d15;d14s15;s14s22s23;s15s24s25;s16s20s21;s11s17;s12s17;s30s31s32;d16;d17;s26s27;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s39;s40;s41;/rC:-.8675,1.4975,0;-1.7306,-.0076,0;-6.9491,-.0205,0;-6.0772,-1.5205,0;-1.7396,1.9975,0;-2.6026,.4924,0;-6.08,.4847,0;-5.2081,-1.0153,0;-.8675,.4974,0;-6.9432,-1.0205,0;-2.6115,1.4975,0;-5.2052,-.0102,0;;.8675,-1.5027,0;1.735,0,0;-8.4562,-1.9,0;-4.3436,1.4924,0;-9.3163,-4.4154,0;-7.5813,-4.4103,0;-9.3192,-3.4102,0;-7.5842,-3.4051,0;1.735,-3.0002,0;0,-3.0002,0;2.6025,1.4975,0;3.4656,-.0076,0;1.735,-4.0054,0;0,-4.0054,0;3.4746,1.9975,0;4.3376,.4924,0;-8.4473,-4.9103,0;-8.0845,-6.893,0;-6.6755,-7.0135,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-8.4532,-2.9,0;-3.479,1.9949,0;-4.3406,.4924,0;-7.3198,-6.2487,0;-9.3237,-1.4025,0;-5.2111,1.9898,0;.8675,-4.5131,0;4.3465,1.4975,0;-.4349,1.7481,0;-1.7284,-.5076,0;-7.3832,.2276,0;-6.0764,-2.0205,0;-1.7396,2.4975,0;-3.0341,.2398,0;-6.083,.9847,0;-4.7751,-1.2653,0;-9.485,-4.8861,0;-9.809,-4.3305,0;-7.0891,-4.3225,0;-7.4098,-4.88,0;-9.8112,-3.4995,0;-9.4935,-2.9416,0;-7.4128,-2.9354,0;-7.0918,-3.4914,0;1.9051,-2.53,0;2.2275,-3.0865,0;-.4925,-3.0865,0;-.1701,-2.53,0;2.1101,1.4111,0;2.4325,1.9677,0;3.7855,-.3919,0;3.1423,-.3891,0;2.2272,-3.9176,0;1.9079,-4.4746,0;-.1729,-4.4746,0;-.4922,-3.9176,0;3.1535,2.3808,0;3.7956,2.3808,0;4.8306,.5758,0;4.5063,.0217,0;-8.7672,-5.2946,0;-8.4067,-6.5106,0;-7.7624,-7.2754,0;-8.4669,-7.2151,0;-7.0579,-7.3356,0;-6.2931,-6.6913,0;-6.3533,-7.3958,0;-3.4805,2.4949,0;-3.9069,.2437,0;-6.9374,-5.9265,0;

Duplicates DB11896_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p7.sdf

Formula	C₃₂H₄₂N₉O₄
MW	616.74
InChIKey	DWZAEMINVBZMHQ-QYCNXIHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.52
logP	1.8188
PSA	129.49
MR	183.326
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.11596
PM7_Total_Energy_ev	-7347.08494
PM7_Electronic_Energy_ev	-72272.46946
PM7_Dipole_Debye	50.62033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.952
PM7_LUMO_Energy_ev	-4.016
PM7_COSMO_Area_square_ang	631.53
PM7_COSMO_Volue_cubic_ang	733.55
PM7_Electron_Affinity_ev	4.016
PM7_Ionization_Energy_ev	9.952
PM7_Energy_Gap_ev	5.936
PM7_Global_Hardness_ev	2.968
PM7_Global_Softness_ev	0.33692722371967654
PM7_Chemical_Potential_ev	-6.984
PM7_Electronigativity_ev	6.984
PM7_Back_Donation_Energy_ev	-0.742
PM7_Electrophilicity_ev	8.217024258760107
OPENEYE_Name	[1-[4-[[4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl]carbamoylamino]benzoyl]-4-piperidyl]-dimethyl-ammonium
SMILES	c1cc(ccc1c2nc(nc(n2)N3CCOCC3)N4CCOCC4)NC(=O)Nc5ccc(cc5)C(=O)N6CCC(CC6)[NH+](C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)Nc1ccc(cc1)C(=O)N1CCC(CC1)[NH+](C)C
InChI	1/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)/p+1/fC32H42N9O4/h33-34,38H/q+1
InChI_3D	1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)/p+1
AuxInfo	1/1/N:31,32,1,2,3,4,5,6,7,8,18,19,20,21,22,23,24,25,26,27,28,29,9,10,11,12,30,13,16,14,15,17,39,40,33,34,35,41,38,36,37,42,43,44,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(30,31)(35,36)(40,41)(44,45)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s10;;;;s18;s19;;;;;s22;s23;s24;s25;s18s19;;;d13s14;s13d15;d14s15;s14s22s23;s15s24s25;s16s20s21;s11s17;s12s17;s30s31s32;d16;d17;s26s27;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s39;s40;s41;/rC:-.8675,1.4975,0;-1.7306,-.0076,0;-6.9491,-.0205,0;-6.0772,-1.5205,0;-1.7396,1.9975,0;-2.6026,.4924,0;-6.08,.4847,0;-5.2081,-1.0153,0;-.8675,.4974,0;-6.9432,-1.0205,0;-2.6115,1.4975,0;-5.2052,-.0102,0;;.8675,-1.5027,0;1.735,0,0;-8.4562,-1.9,0;-4.3436,1.4924,0;-9.3163,-4.4154,0;-7.5813,-4.4103,0;-9.3192,-3.4102,0;-7.5842,-3.4051,0;1.735,-3.0002,0;0,-3.0002,0;2.6025,1.4975,0;3.4656,-.0076,0;1.735,-4.0054,0;0,-4.0054,0;3.4746,1.9975,0;4.3376,.4924,0;-8.4473,-4.9103,0;-8.0845,-6.893,0;-6.6755,-7.0135,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-8.4532,-2.9,0;-3.479,1.9949,0;-4.3406,.4924,0;-7.3198,-6.2487,0;-9.3237,-1.4025,0;-5.2111,1.9898,0;.8675,-4.5131,0;4.3465,1.4975,0;-.4349,1.7481,0;-1.7284,-.5076,0;-7.3832,.2276,0;-6.0764,-2.0205,0;-1.7396,2.4975,0;-3.0341,.2398,0;-6.083,.9847,0;-4.7751,-1.2653,0;-9.485,-4.8861,0;-9.809,-4.3305,0;-7.0891,-4.3225,0;-7.4098,-4.88,0;-9.8112,-3.4995,0;-9.4935,-2.9416,0;-7.4128,-2.9354,0;-7.0918,-3.4914,0;1.9051,-2.53,0;2.2275,-3.0865,0;-.4925,-3.0865,0;-.1701,-2.53,0;2.1101,1.4111,0;2.4325,1.9677,0;3.7855,-.3919,0;3.1423,-.3891,0;2.2272,-3.9176,0;1.9079,-4.4746,0;-.1729,-4.4746,0;-.4922,-3.9176,0;3.1535,2.3808,0;3.7956,2.3808,0;4.8306,.5758,0;4.5063,.0217,0;-8.7672,-5.2946,0;-8.4067,-6.5106,0;-7.7624,-7.2754,0;-8.4669,-7.2151,0;-7.0579,-7.3356,0;-6.2931,-6.6913,0;-6.3533,-7.3958,0;-3.4805,2.4949,0;-3.9069,.2437,0;-6.9374,-5.9265,0;
Duplicates	DB11896_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p7.sdf