CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05465_p0 (5456)

Formula C₃₁H₄₂N₆O₄

MW 562.71

InChIKey UXXQOJXBIDBUAC-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.98

logP 5.0483

PSA 92.29

MR 172.65

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.10572

PM7_Total_Energy_ev -6671.86523

PM7_Electronic_Energy_ev -66433.61794

PM7_Dipole_Debye 4.94431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 584.53

PM7_COSMO_Volue_cubic_ang 697.91

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 2.9879118134142977

OPENEYE_Name ~{N}-(4-isopropoxyphenyl)-4-[6-methoxy-7-[3-(1-piperidyl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide

SMILES c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OCCCN5CCCCC5)OC)OC(C)C

Canonical_SMILES COc1cc2c(cc1OCCCN1CCCCC1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C

InChI 1/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)/f/h34H

InChI_3D 1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)

AuxInfo 1/1/N:25,26,27,16,17,18,28,1,2,3,4,19,20,29,21,22,23,24,30,5,6,7,31,10,11,8,9,12,13,14,15,32,33,37,36,34,35,38,39,40,41/E:(1,2)(5,6)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;s16;s16;s17;s18;;;s21;s22;;;;;s28;s28;s25s26;d7s9;s7d14;s14s21s22;s15s23s24;s19s20s29;s10s15;d15;s12s27;s13s30;s11s31;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s37;/rC:.8698,-7.2565,0;2.6048,-7.2566,0;.8697,-8.2617,0;2.6047,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;1.7371,-8.7694,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;-6.0638,-1.5174,0;-6.0696,-.5174,0;-5.1977,-2.0174,0;-5.2006,-.0122,0;-4.3287,-1.5122,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;.0049,-10.7693,0;1.3709,-11.1354,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;.871,-10.2694,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-4.3257,-.5071,0;1.7374,-5.759,0;3.4694,-5.7592,0;-.8653,-.5013,0;-.8675,1.5031,0;1.7371,-9.7694,0;.4371,-7.0058,0;3.0374,-7.006,0;.4359,-8.5104,0;3.0384,-8.5106,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-6.2339,-1.9876,0;-6.5565,-1.4325,0;-6.5616,-.6066,0;-6.2425,-.0482,0;-4.8756,-2.3998,0;-5.5187,-2.4007,0;-5.5239,.3692,0;-4.8818,.373,0;-3.8362,-1.4259,0;-4.1572,-1.9819,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;.2549,-11.2023,0;-.245,-10.3363,0;-.4281,-11.0193,0;.9379,-11.3854,0;1.804,-10.8855,0;1.6209,-11.5685,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;.621,-9.8363,0;1.3044,-5.509,0;

Duplicates DB05465_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05465_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05465_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05465_p0.sdf

Formula	C₃₁H₄₂N₆O₄
MW	562.71
InChIKey	UXXQOJXBIDBUAC-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.98
logP	5.0483
PSA	92.29
MR	172.65
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.10572
PM7_Total_Energy_ev	-6671.86523
PM7_Electronic_Energy_ev	-66433.61794
PM7_Dipole_Debye	4.94431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	584.53
PM7_COSMO_Volue_cubic_ang	697.91
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	2.9879118134142977
OPENEYE_Name	~{N}-(4-isopropoxyphenyl)-4-[6-methoxy-7-[3-(1-piperidyl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide
SMILES	c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OCCCN5CCCCC5)OC)OC(C)C
Canonical_SMILES	COc1cc2c(cc1OCCCN1CCCCC1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C
InChI	1/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)/f/h34H
InChI_3D	1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
AuxInfo	1/1/N:25,26,27,16,17,18,28,1,2,3,4,19,20,29,21,22,23,24,30,5,6,7,31,10,11,8,9,12,13,14,15,32,33,37,36,34,35,38,39,40,41/E:(1,2)(5,6)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s5;s6d12;s8;;;s16;s16;s17;s18;;;s21;s22;;;;;s28;s28;s25s26;d7s9;s7d14;s14s21s22;s15s23s24;s19s20s29;s10s15;d15;s12s27;s13s30;s11s31;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s37;/rC:.8698,-7.2565,0;2.6048,-7.2566,0;.8697,-8.2617,0;2.6047,-8.2618,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;1.7373,-6.759,0;1.7371,-8.7694,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;-6.0638,-1.5174,0;-6.0696,-.5174,0;-5.1977,-2.0174,0;-5.2006,-.0122,0;-4.3287,-1.5122,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;.0049,-10.7693,0;1.3709,-11.1354,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;.871,-10.2694,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;-4.3257,-.5071,0;1.7374,-5.759,0;3.4694,-5.7592,0;-.8653,-.5013,0;-.8675,1.5031,0;1.7371,-9.7694,0;.4371,-7.0058,0;3.0374,-7.006,0;.4359,-8.5104,0;3.0384,-8.5106,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-6.2339,-1.9876,0;-6.5565,-1.4325,0;-6.5616,-.6066,0;-6.2425,-.0482,0;-4.8756,-2.3998,0;-5.5187,-2.4007,0;-5.5239,.3692,0;-4.8818,.373,0;-3.8362,-1.4259,0;-4.1572,-1.9819,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;.2549,-11.2023,0;-.245,-10.3363,0;-.4281,-11.0193,0;.9379,-11.3854,0;1.804,-10.8855,0;1.6209,-11.5685,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;.621,-9.8363,0;1.3044,-5.509,0;
Duplicates	DB05465_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05465_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05465_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05465_p0.sdf