CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12548_p0 (10315)

Formula C₃₂H₄₀N₄O₅S

MW 592.75

InChIKey WRFHGDPIDHPWIQ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.11

logP 7.0667

PSA 122.48

MR 172.325

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.14567

PM7_Total_Energy_ev -6866.59474

PM7_Electronic_Energy_ev -77212.03756

PM7_Dipole_Debye 8.31286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 532.12

PM7_COSMO_Volue_cubic_ang 726.7

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 2.838301692900011

OPENEYE_Name 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-~{N}-(4,5-dimethylisoxazol-3-yl)benzenesulfonamide

SMILES c1ccc(c(c1)c2ccc(cc2COCC)CN3C(=O)C4(CCCC4)N=C3CCCC)S(=O)(=O)Nc5c(c(on5)C)C

Canonical_SMILES CCCCC1=NC2(C(=O)N1Cc1ccc(c(c1)COCC)c1ccccc1S(=O)(=O)Nc1noc(c1C)C)CCCC2

InChI 1/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)/f/h35H

InChI_3D 1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)

AuxInfo 1/1/N:25,26,23,24,30,32,31,1,2,18,19,3,6,29,5,4,20,21,7,27,28,12,14,10,11,8,9,13,17,15,16,22,34,33,36,35,37,38,39,41,40,42/E:(10,11)(17,18)(38,39)/F:m/E:m/CRV:42.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4;d3s8;s5d7;s7d8;;d6s9;d12;s12;;;;s18;s18;s19;s16s20s21;s12;s14;;;s10;s11;s17;s25;s29s30;s26;d15;d17s22;s16s17s27;s15;d16;;;s14s33;s28s32;s13s36d38d39;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;/rC:-10.0362,4.049,0;-9.928,5.0432,0;-9.2327,3.4536,0;-5.9849,3.2173,0;-5.1814,2.6219,0;-9.0071,5.446,0;-6.2105,1.2248,0;-6.9058,2.8144,0;-8.3118,3.8564,0;-5.2896,1.6277,0;-7.0233,1.8162,0;-5.3797,7.144,0;-8.1943,4.8547,0;-5.5826,8.1232,0;-6.2509,6.65,0;-2.1203,.3042,0;-3.0781,-1.0001,0;;.0051,-1.0001,0;-.9527,.3042,0;-.9445,-1.3138,0;-1.5365,-.5078,0;-4.4688,6.7314,0;-4.9074,8.8608,0;-6.0977,-1.9394,0;-10.688,.2131,0;-3.879,.5919,0;-7.9395,1.4154,0;-3.89,-1.5839,0;-5.5139,-2.7513,0;-4.702,-2.1676,0;-9.7719,.6139,0;-6.9916,7.3242,0;-2.1285,-1.3138,0;-3.073,0,0;-6.3619,5.6562,0;-1.8065,1.2537,0;-7.6789,6.1716,0;-6.8773,4.3393,0;-6.5763,8.2389,0;-8.8557,1.0147,0;-7.2781,5.2554,0;-10.4943,3.8486,0;-10.331,5.3391,0;-9.289,2.9568,0;-5.9286,3.7141,0;-4.7233,2.8222,0;-8.953,5.9431,0;-6.2645,.7278,0;.1015,.4896,0;.4975,-.0497,0;.5021,-.9453,0;.1115,-1.4887,0;-1.387,.552,0;-.7517,.762,0;-.7389,-1.7696,0;-1.3762,-1.566,0;-4.2625,7.1869,0;-4.6751,6.276,0;-4.0133,6.5251,0;-4.5386,8.5233,0;-5.2763,9.1984,0;-4.5699,9.2297,0;-6.5036,-2.2313,0;-5.6917,-1.6475,0;-6.3895,-1.5334,0;-10.8884,.6712,0;-10.4877,-.245,0;-11.1461,.0128,0;-3.5831,.9949,0;-4.175,.1889,0;-8.1399,1.8735,0;-7.7391,.9573,0;-3.5982,-1.9898,0;-4.1819,-1.1779,0;-5.2221,-3.1573,0;-5.9199,-3.0432,0;-4.4101,-2.5736,0;-4.9938,-1.7616,0;-9.5715,.1558,0;-9.9722,1.072,0;-5.9593,5.3597,0;

Duplicates DB12548_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12548_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12548_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12548_p0.sdf

Formula	C₃₂H₄₀N₄O₅S
MW	592.75
InChIKey	WRFHGDPIDHPWIQ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.11
logP	7.0667
PSA	122.48
MR	172.325
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.14567
PM7_Total_Energy_ev	-6866.59474
PM7_Electronic_Energy_ev	-77212.03756
PM7_Dipole_Debye	8.31286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	532.12
PM7_COSMO_Volue_cubic_ang	726.7
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	2.838301692900011
OPENEYE_Name	2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-~{N}-(4,5-dimethylisoxazol-3-yl)benzenesulfonamide
SMILES	c1ccc(c(c1)c2ccc(cc2COCC)CN3C(=O)C4(CCCC4)N=C3CCCC)S(=O)(=O)Nc5c(c(on5)C)C
Canonical_SMILES	CCCCC1=NC2(C(=O)N1Cc1ccc(c(c1)COCC)c1ccccc1S(=O)(=O)Nc1noc(c1C)C)CCCC2
InChI	1/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)/f/h35H
InChI_3D	1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)
AuxInfo	1/1/N:25,26,23,24,30,32,31,1,2,18,19,3,6,29,5,4,20,21,7,27,28,12,14,10,11,8,9,13,17,15,16,22,34,33,36,35,37,38,39,41,40,42/E:(10,11)(17,18)(38,39)/F:m/E:m/CRV:42.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4;d3s8;s5d7;s7d8;;d6s9;d12;s12;;;;s18;s18;s19;s16s20s21;s12;s14;;;s10;s11;s17;s25;s29s30;s26;d15;d17s22;s16s17s27;s15;d16;;;s14s33;s28s32;s13s36d38d39;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s36;/rC:-10.0362,4.049,0;-9.928,5.0432,0;-9.2327,3.4536,0;-5.9849,3.2173,0;-5.1814,2.6219,0;-9.0071,5.446,0;-6.2105,1.2248,0;-6.9058,2.8144,0;-8.3118,3.8564,0;-5.2896,1.6277,0;-7.0233,1.8162,0;-5.3797,7.144,0;-8.1943,4.8547,0;-5.5826,8.1232,0;-6.2509,6.65,0;-2.1203,.3042,0;-3.0781,-1.0001,0;;.0051,-1.0001,0;-.9527,.3042,0;-.9445,-1.3138,0;-1.5365,-.5078,0;-4.4688,6.7314,0;-4.9074,8.8608,0;-6.0977,-1.9394,0;-10.688,.2131,0;-3.879,.5919,0;-7.9395,1.4154,0;-3.89,-1.5839,0;-5.5139,-2.7513,0;-4.702,-2.1676,0;-9.7719,.6139,0;-6.9916,7.3242,0;-2.1285,-1.3138,0;-3.073,0,0;-6.3619,5.6562,0;-1.8065,1.2537,0;-7.6789,6.1716,0;-6.8773,4.3393,0;-6.5763,8.2389,0;-8.8557,1.0147,0;-7.2781,5.2554,0;-10.4943,3.8486,0;-10.331,5.3391,0;-9.289,2.9568,0;-5.9286,3.7141,0;-4.7233,2.8222,0;-8.953,5.9431,0;-6.2645,.7278,0;.1015,.4896,0;.4975,-.0497,0;.5021,-.9453,0;.1115,-1.4887,0;-1.387,.552,0;-.7517,.762,0;-.7389,-1.7696,0;-1.3762,-1.566,0;-4.2625,7.1869,0;-4.6751,6.276,0;-4.0133,6.5251,0;-4.5386,8.5233,0;-5.2763,9.1984,0;-4.5699,9.2297,0;-6.5036,-2.2313,0;-5.6917,-1.6475,0;-6.3895,-1.5334,0;-10.8884,.6712,0;-10.4877,-.245,0;-11.1461,.0128,0;-3.5831,.9949,0;-4.175,.1889,0;-8.1399,1.8735,0;-7.7391,.9573,0;-3.5982,-1.9898,0;-4.1819,-1.1779,0;-5.2221,-3.1573,0;-5.9199,-3.0432,0;-4.4101,-2.5736,0;-4.9938,-1.7616,0;-9.5715,.1558,0;-9.9722,1.072,0;-5.9593,5.3597,0;
Duplicates	DB12548_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12548_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12548_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12548_p0.sdf