CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11896_p0 (9617)

Formula C₃₂H₄₁N₉O₄

MW 615.73

InChIKey DWZAEMINVBZMHQ-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.52

logP 3.2359

PSA 128.29

MR 182.068

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.26651

PM7_Total_Energy_ev -7339.89479

PM7_Electronic_Energy_ev -71704.52126

PM7_Dipole_Debye 3.6863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 630.35

PM7_COSMO_Volue_cubic_ang 730.93

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 2.8077874875868916

OPENEYE_Name 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl]urea

SMILES c1cc(ccc1c2nc(nc(n2)N3CCOCC3)N4CCOCC4)NC(=O)Nc5ccc(cc5)C(=O)N6CCC(CC6)N(C)C

Canonical_SMILES O=C(Nc1ccc(cc1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)Nc1ccc(cc1)C(=O)N1CCC(CC1)N(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)/f/h33-34H

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)

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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-6.7344,1.1026,0;-7.6063,2.6026,0;-2.6026,.4924,0;-1.7396,1.9975,0;-5.8654,1.6078,0;-6.7373,3.1078,0;-.8675,.4974,0;-7.6005,1.6026,0;-2.6115,1.4975,0;-5.8624,2.6129,0;;.8675,-1.5027,0;1.735,0,0;-9.1135,.7231,0;-3.482,2.9949,0;-11.7249,1.2206,0;-10.8619,2.7257,0;-10.8529,.7206,0;-9.9898,2.2257,0;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;-11.725,2.2206,0;-11.6902,4.6313,0;-13.3154,4.0325,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-9.9809,1.2206,0;-3.479,1.9949,0;-4.3495,3.4924,0;-12.3299,3.8627,0;-9.1105,-.2769,0;-2.6174,3.4975,0;.8675,-4.5131,0;4.3465,1.4975,0;-1.7284,-.5076,0;-.4349,1.7481,0;-6.7337,.6026,0;-8.0405,2.8507,0;-3.0341,.2398,0;-1.7396,2.4975,0;-5.4324,1.3578,0;-6.7403,3.6078,0;-12.2174,1.3069,0;-11.895,.7504,0;-10.542,3.11,0;-11.1851,3.1071,0;-11.1739,.3372,0;-10.5319,.3372,0;-9.4969,2.1422,0;-9.8211,2.6963,0;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;-12.2172,2.1328,0;-11.3059,4.3114,0;-12.0744,4.9512,0;-11.3703,5.0156,0;-13.2305,4.5252,0;-13.4003,3.5398,0;-13.8082,4.1174,0;-3.9113,1.7437,0;-4.3509,3.9924,0;

Duplicates DB11896_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p0.sdf

Formula	C₃₂H₄₁N₉O₄
MW	615.73
InChIKey	DWZAEMINVBZMHQ-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.52
logP	3.2359
PSA	128.29
MR	182.068
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.26651
PM7_Total_Energy_ev	-7339.89479
PM7_Electronic_Energy_ev	-71704.52126
PM7_Dipole_Debye	3.6863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	630.35
PM7_COSMO_Volue_cubic_ang	730.93
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	2.8077874875868916
OPENEYE_Name	1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl]urea
SMILES	c1cc(ccc1c2nc(nc(n2)N3CCOCC3)N4CCOCC4)NC(=O)Nc5ccc(cc5)C(=O)N6CCC(CC6)N(C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)Nc1ccc(cc1)C(=O)N1CCC(CC1)N(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)/f/h33-34H
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)
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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-6.7344,1.1026,0;-7.6063,2.6026,0;-2.6026,.4924,0;-1.7396,1.9975,0;-5.8654,1.6078,0;-6.7373,3.1078,0;-.8675,.4974,0;-7.6005,1.6026,0;-2.6115,1.4975,0;-5.8624,2.6129,0;;.8675,-1.5027,0;1.735,0,0;-9.1135,.7231,0;-3.482,2.9949,0;-11.7249,1.2206,0;-10.8619,2.7257,0;-10.8529,.7206,0;-9.9898,2.2257,0;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;-11.725,2.2206,0;-11.6902,4.6313,0;-13.3154,4.0325,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-9.9809,1.2206,0;-3.479,1.9949,0;-4.3495,3.4924,0;-12.3299,3.8627,0;-9.1105,-.2769,0;-2.6174,3.4975,0;.8675,-4.5131,0;4.3465,1.4975,0;-1.7284,-.5076,0;-.4349,1.7481,0;-6.7337,.6026,0;-8.0405,2.8507,0;-3.0341,.2398,0;-1.7396,2.4975,0;-5.4324,1.3578,0;-6.7403,3.6078,0;-12.2174,1.3069,0;-11.895,.7504,0;-10.542,3.11,0;-11.1851,3.1071,0;-11.1739,.3372,0;-10.5319,.3372,0;-9.4969,2.1422,0;-9.8211,2.6963,0;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;-12.2172,2.1328,0;-11.3059,4.3114,0;-12.0744,4.9512,0;-11.3703,5.0156,0;-13.2305,4.5252,0;-13.4003,3.5398,0;-13.8082,4.1174,0;-3.9113,1.7437,0;-4.3509,3.9924,0;
Duplicates	DB11896_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11896_p0.sdf