CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15145_p0 (12266)

Formula C₂₂H₂₅N₅O₃S

MW 439.53

InChIKey GAAICKUTDBZCMT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 3.7908

PSA 118.82

MR 122.556

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.36408

PM7_Total_Energy_ev -5031.53593

PM7_Electronic_Energy_ev -45600.16971

PM7_Dipole_Debye 7.27056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 414.13

PM7_COSMO_Volue_cubic_ang 496.76

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.606

PM7_Electronigativity_ev 4.606

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 2.7936839610218596

OPENEYE_Name ~{N}-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2~{H}-1$l^{6},4-benzothiazepin-4-yl)-6-methyl-quinazolin-4-amine

SMILES c1ccc2c(c1)CN(CCS2(=O)=O)c3nc4ccc(cc4c(n3)NCC5(COC5)N)C

Canonical_SMILES Cc1ccc2c(c1)c(NCC1(N)COC1)nc(n2)N1CCS(=O)(=O)c2c(C1)cccc2

InChI 1/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)/f/h24H

InChI_3D 1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)

AuxInfo 1/1/N:21,1,2,3,6,4,5,16,19,7,15,22,17,18,10,9,8,11,12,13,14,20,26,27,23,24,25,28,29,30,31/E:(13,14)(28,29)/F:m/E:m/CRV:31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;s4d7;s5d8;d6s9;s8;;s9;;;;s16;s17s18;s10;s20;s11d14;d13s14;s14s15s16;s20;s13s22;;;s17s18;s12s19d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s26;s26;s27;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;-.7071,-5.1305,0;-.0756,-4.3479,0;3.0895,1.006,0;-2.0644,-4.0484,0;-1.4428,-3.263,0;2.2192,-.5026,0;-1.7015,-4.9807,0;-.4486,-3.414,0;2.222,.5029,0;-1.8071,-2.3317,0;-.1876,-1.696,0;1.4241,-1.1362,0;;-4.9084,1.4192,0;-3.6122,.854,0;.4384,.9159,0;-4.5429,.4885,0;-2.326,-5.7617,0;-3.9032,-1.1404,0;.1813,-2.6337,0;-1.1818,-1.545,0;.436,-.9143,0;-6.1718,-.1513,0;-3.5376,-2.0712,0;.9967,2.0435,0;2.2129,1.7626,0;-3.9777,1.7847,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;-.5257,-5.5964,0;.4188,-4.4223,0;3.0902,1.506,0;-2.5589,-3.9741,0;1.8153,-1.4476,0;1.2082,-1.5872,0;-.3915,-.3111,0;-.391,.3116,0;-5.3738,1.2364,0;-5.0912,1.8846,0;-3.1468,1.0367,0;-3.4294,.3886,0;-.0492,1.0264,0;.4381,1.4159,0;-2.7165,-5.4495,0;-1.9355,-6.074,0;-2.6383,-6.1522,0;-4.3686,-1.3232,0;-3.4378,-.9577,0;-6.2462,-.6457,0;-6.5628,.1604,0;-3.8493,-2.4622,0;

Duplicates DB15145_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15145_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15145_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15145_p0.sdf

Formula	C₂₂H₂₅N₅O₃S
MW	439.53
InChIKey	GAAICKUTDBZCMT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	3.7908
PSA	118.82
MR	122.556
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.36408
PM7_Total_Energy_ev	-5031.53593
PM7_Electronic_Energy_ev	-45600.16971
PM7_Dipole_Debye	7.27056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	414.13
PM7_COSMO_Volue_cubic_ang	496.76
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.606
PM7_Electronigativity_ev	4.606
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	2.7936839610218596
OPENEYE_Name	~{N}-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2~{H}-1$l^{6},4-benzothiazepin-4-yl)-6-methyl-quinazolin-4-amine
SMILES	c1ccc2c(c1)CN(CCS2(=O)=O)c3nc4ccc(cc4c(n3)NCC5(COC5)N)C
Canonical_SMILES	Cc1ccc2c(c1)c(NCC1(N)COC1)nc(n2)N1CCS(=O)(=O)c2c(C1)cccc2
InChI	1/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)
AuxInfo	1/1/N:21,1,2,3,6,4,5,16,19,7,15,22,17,18,10,9,8,11,12,13,14,20,26,27,23,24,25,28,29,30,31/E:(13,14)(28,29)/F:m/E:m/CRV:31.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;s4d7;s5d8;d6s9;s8;;s9;;;;s16;s17s18;s10;s20;s11d14;d13s14;s14s15s16;s20;s13s22;;;s17s18;s12s19d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s26;s26;s27;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;-.7071,-5.1305,0;-.0756,-4.3479,0;3.0895,1.006,0;-2.0644,-4.0484,0;-1.4428,-3.263,0;2.2192,-.5026,0;-1.7015,-4.9807,0;-.4486,-3.414,0;2.222,.5029,0;-1.8071,-2.3317,0;-.1876,-1.696,0;1.4241,-1.1362,0;;-4.9084,1.4192,0;-3.6122,.854,0;.4384,.9159,0;-4.5429,.4885,0;-2.326,-5.7617,0;-3.9032,-1.1404,0;.1813,-2.6337,0;-1.1818,-1.545,0;.436,-.9143,0;-6.1718,-.1513,0;-3.5376,-2.0712,0;.9967,2.0435,0;2.2129,1.7626,0;-3.9777,1.7847,0;1.429,1.1418,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;-.5257,-5.5964,0;.4188,-4.4223,0;3.0902,1.506,0;-2.5589,-3.9741,0;1.8153,-1.4476,0;1.2082,-1.5872,0;-.3915,-.3111,0;-.391,.3116,0;-5.3738,1.2364,0;-5.0912,1.8846,0;-3.1468,1.0367,0;-3.4294,.3886,0;-.0492,1.0264,0;.4381,1.4159,0;-2.7165,-5.4495,0;-1.9355,-6.074,0;-2.6383,-6.1522,0;-4.3686,-1.3232,0;-3.4378,-.9577,0;-6.2462,-.6457,0;-6.5628,.1604,0;-3.8493,-2.4622,0;
Duplicates	DB15145_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15145_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15145_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15145_p0.sdf