CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16390_p7 (13020)

Formula C₃₂H₄₀N₇O₄

MW 586.71

InChIKey AZSRSNUQCUDCGG-XMRKMWNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.78

logP 3.8039

PSA 115.05

MR 172.583

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.44592

PM7_Total_Energy_ev -6946.98614

PM7_Electronic_Energy_ev -80618.28539

PM7_Dipole_Debye 18.85344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.664

PM7_LUMO_Energy_ev -3.256

PM7_COSMO_Area_square_ang 517.2

PM7_COSMO_Volue_cubic_ang 761.78

PM7_Electron_Affinity_ev 3.256

PM7_Ionization_Energy_ev 10.664

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -6.96

PM7_Electronigativity_ev 6.96

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 6.539092872570194

OPENEYE_Name 2-[4-[[5-isopropoxycarbonyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(cn2C)c3c(cnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)C=C)C(=O)OC(C)C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc(c(n2)c2cn(c3c2cccc3)C)C(=O)OC(C)C)c(cc1N(CC[NH+](C)C)C)OC

InChI 1/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)/p+1/fC32H40N7O4/h34-35,37H/q+1

InChI_3D 1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)/p+1

AuxInfo 1/1/N:19,23,24,27,28,26,25,29,20,1,2,3,4,31,30,5,6,7,8,32,9,11,10,13,14,12,15,16,22,17,21,18,33,37,36,34,39,38,35,41,40,42,43/E:(2,3)(4,5)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d8s9;d7;d4s9;d5;s5;d6s13;s6d14;s10s11;;;d19;s11;s20;;;;;;;;;s30;s23s24;s7d18;d17s18;s8s12s25;s14s18;s13s22;s15s26s30;s27s28s31;d21;d22;s16s29;s21s32;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;s37;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2602,-4.8629,0;1.9163,-6.351,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.9815,-1.4688,0;1.736,1.0058,0;3.5665,-5.8148,0;2.277,-4.6539,0;2.8995,-6.56,0;1.6,-5.3969,0;3.0028,-1.2636,0;2.6421,-2.9607,0;6.8611,-4.7443,0;6.1919,-5.4875,0;5.1507,-.1668,0;5.2138,-5.2796,0;6.1767,2.272,0;6.2526,.8598,0;3.0028,2.268,0;2.7747,-8.9676,0;6.5846,-7.8645,0;7.3566,-9.0494,0;-.0472,-5.9321,0;4.4212,-8.43,0;5.3997,-8.6365,0;5.5086,1.5279,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;1.9708,-3.7019,0;4.5447,-6.0227,0;3.4428,-8.2235,0;6.3781,-8.843,0;6.1291,-.3734,0;4.9048,-4.3285,0;.6219,-5.189,0;4.8404,.7839,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.5953,-4.4918,0;1.5828,-6.7235,0;4.7814,-2.5273,0;3.7858,.5023,0;7.3501,-4.8483,0;6.7066,-4.2688,0;6.3465,-5.963,0;5.8047,2.606,0;6.5487,1.9379,0;6.5108,2.644,0;6.5867,1.2318,0;5.9185,.4878,0;6.6246,.5257,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.4026,-8.6336,0;3.1468,-9.3017,0;2.4407,-9.3397,0;7.0738,-7.9677,0;6.0954,-7.7613,0;6.6878,-7.3753,0;7.4598,-8.5602,0;7.2533,-9.5387,0;7.8458,-9.1527,0;.3244,-6.2667,0;-.4188,-5.5976,0;-.3818,-6.3037,0;4.5244,-7.9408,0;4.318,-8.9192,0;5.5029,-8.1472,0;5.2964,-9.1257,0;5.1366,1.862,0;1.482,-3.5965,0;4.6992,-6.4983,0;6.2749,-9.3322,0;

Duplicates DB16390_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p7.sdf

Formula	C₃₂H₄₀N₇O₄
MW	586.71
InChIKey	AZSRSNUQCUDCGG-XMRKMWNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.78
logP	3.8039
PSA	115.05
MR	172.583
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.44592
PM7_Total_Energy_ev	-6946.98614
PM7_Electronic_Energy_ev	-80618.28539
PM7_Dipole_Debye	18.85344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.664
PM7_LUMO_Energy_ev	-3.256
PM7_COSMO_Area_square_ang	517.2
PM7_COSMO_Volue_cubic_ang	761.78
PM7_Electron_Affinity_ev	3.256
PM7_Ionization_Energy_ev	10.664
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-6.96
PM7_Electronigativity_ev	6.96
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	6.539092872570194
OPENEYE_Name	2-[4-[[5-isopropoxycarbonyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2C)c3c(cnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)C=C)C(=O)OC(C)C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc(c(n2)c2cn(c3c2cccc3)C)C(=O)OC(C)C)c(cc1N(CC[NH+](C)C)C)OC
InChI	1/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)/p+1/fC32H40N7O4/h34-35,37H/q+1
InChI_3D	1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)/p+1
AuxInfo	1/1/N:19,23,24,27,28,26,25,29,20,1,2,3,4,31,30,5,6,7,8,32,9,11,10,13,14,12,15,16,22,17,21,18,33,37,36,34,39,38,35,41,40,42,43/E:(2,3)(4,5)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d8s9;d7;d4s9;d5;s5;d6s13;s6d14;s10s11;;;d19;s11;s20;;;;;;;;;s30;s23s24;s7d18;d17s18;s8s12s25;s14s18;s13s22;s15s26s30;s27s28s31;d21;d22;s16s29;s21s32;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;s37;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2602,-4.8629,0;1.9163,-6.351,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.9815,-1.4688,0;1.736,1.0058,0;3.5665,-5.8148,0;2.277,-4.6539,0;2.8995,-6.56,0;1.6,-5.3969,0;3.0028,-1.2636,0;2.6421,-2.9607,0;6.8611,-4.7443,0;6.1919,-5.4875,0;5.1507,-.1668,0;5.2138,-5.2796,0;6.1767,2.272,0;6.2526,.8598,0;3.0028,2.268,0;2.7747,-8.9676,0;6.5846,-7.8645,0;7.3566,-9.0494,0;-.0472,-5.9321,0;4.4212,-8.43,0;5.3997,-8.6365,0;5.5086,1.5279,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;1.9708,-3.7019,0;4.5447,-6.0227,0;3.4428,-8.2235,0;6.3781,-8.843,0;6.1291,-.3734,0;4.9048,-4.3285,0;.6219,-5.189,0;4.8404,.7839,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.5953,-4.4918,0;1.5828,-6.7235,0;4.7814,-2.5273,0;3.7858,.5023,0;7.3501,-4.8483,0;6.7066,-4.2688,0;6.3465,-5.963,0;5.8047,2.606,0;6.5487,1.9379,0;6.5108,2.644,0;6.5867,1.2318,0;5.9185,.4878,0;6.6246,.5257,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.4026,-8.6336,0;3.1468,-9.3017,0;2.4407,-9.3397,0;7.0738,-7.9677,0;6.0954,-7.7613,0;6.6878,-7.3753,0;7.4598,-8.5602,0;7.2533,-9.5387,0;7.8458,-9.1527,0;.3244,-6.2667,0;-.4188,-5.5976,0;-.3818,-6.3037,0;4.5244,-7.9408,0;4.318,-8.9192,0;5.5029,-8.1472,0;5.2964,-9.1257,0;5.1366,1.862,0;1.482,-3.5965,0;4.6992,-6.4983,0;6.2749,-9.3322,0;
Duplicates	DB16390_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p7.sdf