CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16390_p0 (13019)

Formula C₃₂H₃₉N₇O₄

MW 585.7

InChIKey AZSRSNUQCUDCGG-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.78

logP 5.221

PSA 113.85

MR 171.325

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.84083

PM7_Total_Energy_ev -6939.43311

PM7_Electronic_Energy_ev -75535.45938

PM7_Dipole_Debye 7.08014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.078

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 580.15

PM7_COSMO_Volue_cubic_ang 748.67

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 8.078

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 2.4803088509110256

OPENEYE_Name isopropyl 2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

SMILES c1ccc2c(c1)c(cn2C)c3c(cnc(n3)Nc4cc(c(cc4OC)N(C)CCN(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(CCN(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)/f/h34-35H

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)

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:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.4212,-8.43,0;.4602,-10.2494,0;1.749,-11.4065,0;-.0472,-5.9321,0;2.7747,-8.9676,0;2.1067,-9.7118,0;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;1.4386,-10.4559,0;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;4.5244,-7.9408,0;4.318,-8.9192,0;4.9104,-8.5332,0;.3569,-10.7386,0;.5634,-9.7602,0;-.0291,-10.1462,0;1.2737,-11.5617,0;2.2243,-11.2513,0;1.9042,-11.8818,0;.3244,-6.2667,0;-.4188,-5.5976,0;-.3818,-6.3037,0;3.1468,-9.3017,0;2.4026,-8.6336,0;1.7346,-9.3777,0;2.4787,-10.0458,0;5.1366,1.862,0;1.482,-3.5965,0;4.6992,-6.4983,0;

Duplicates DB16390_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p0.sdf

Formula	C₃₂H₃₉N₇O₄
MW	585.7
InChIKey	AZSRSNUQCUDCGG-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.78
logP	5.221
PSA	113.85
MR	171.325
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.84083
PM7_Total_Energy_ev	-6939.43311
PM7_Electronic_Energy_ev	-75535.45938
PM7_Dipole_Debye	7.08014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.078
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	580.15
PM7_COSMO_Volue_cubic_ang	748.67
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	8.078
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	2.4803088509110256
OPENEYE_Name	isopropyl 2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILES	c1ccc2c(c1)c(cn2C)c3c(cnc(n3)Nc4cc(c(cc4OC)N(C)CCN(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(CCN(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)/f/h34-35H
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)
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:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.4212,-8.43,0;.4602,-10.2494,0;1.749,-11.4065,0;-.0472,-5.9321,0;2.7747,-8.9676,0;2.1067,-9.7118,0;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;1.4386,-10.4559,0;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;4.5244,-7.9408,0;4.318,-8.9192,0;4.9104,-8.5332,0;.3569,-10.7386,0;.5634,-9.7602,0;-.0291,-10.1462,0;1.2737,-11.5617,0;2.2243,-11.2513,0;1.9042,-11.8818,0;.3244,-6.2667,0;-.4188,-5.5976,0;-.3818,-6.3037,0;3.1468,-9.3017,0;2.4026,-8.6336,0;1.7346,-9.3777,0;2.4787,-10.0458,0;5.1366,1.862,0;1.482,-3.5965,0;4.6992,-6.4983,0;
Duplicates	DB16390_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16390_p0.sdf