CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04032 (4329)

Formula C₂₇H₃₇N₃O₃S

MW 483.67

InChIKey RCSLIFYNVZXHOC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 6.1595

PSA 86.89

MR 137.748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.62696

PM7_Total_Energy_ev -5437.79406

PM7_Electronic_Energy_ev -53229.04868

PM7_Dipole_Debye 10.98555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 483.08

PM7_COSMO_Volue_cubic_ang 594.05

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 3.099265978071935

OPENEYE_Name ~{N}-[4-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]butyl]adamantane-1-carboxamide

SMILES c1cc2c(cccc2S(=O)(=O)NCCCCNC(=O)C34CC5CC(C3)CC(C5)C4)c(c1)N(C)C

Canonical_SMILES O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C

InChI 1/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-

AuxInfo 1/1/N:22,23,24,25,1,2,4,3,5,6,26,27,12,13,14,15,16,17,18,19,20,7,8,9,10,11,21,28,29,30,31,32,33,34/E:(1,2)(13,14,15)(16,17,18)(19,20,21)(32,33)/F:m/E:m/CRV:34.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;;;;s12s13s15;s12s14s16;s13s14s17;s11s15s16s17;;;;s24;s24;s25;s11s26;s27;s9s22s23;d11;;;s10s29d32d33;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-6.9216,3.5068,0;-4.4898,.8295,0;-5.9163,3.4838,0;-5.4942,.8598,0;-7.4492,2.6506,0;-3.9633,1.6864,0;-5.9703,1.7393,0;-5.4438,2.5961,0;-6.9715,1.7715,0;-4.4412,2.5735,0;1.8206,3.2925,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-7.4154,-.5982,0;-8.8896,.3109,0;-.0058,4.8405,0;-1.0054,4.8665,0;.9939,4.8145,0;-2.0051,4.8925,0;.9679,3.8148,0;-3.0048,4.9185,0;-7.89,.2819,0;2.6993,3.7698,0;-4.3799,4.5881,0;-2.6744,3.5434,0;-3.5271,4.0658,0;-7.1603,3.9461,0;-4.2524,.3895,0;-5.654,3.9094,0;-5.7566,.4342,0;-7.949,2.6642,0;-3.4635,1.6722,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-6.9753,-.3609,0;-7.8554,-.8356,0;-7.178,-1.0383,0;-8.9041,-.1889,0;-8.8751,.8107,0;-9.3894,.3254,0;.0072,5.3403,0;-.0188,4.3406,0;-1.0184,4.3667,0;-.9924,5.3663,0;1.0069,5.3143,0;1.4937,4.8015,0;-2.0181,4.3927,0;-1.9921,5.3923,0;.5285,3.5762,0;-3.2434,5.3579,0;

Duplicates DB04032

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04032.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04032.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04032.sdf

Formula	C₂₇H₃₇N₃O₃S
MW	483.67
InChIKey	RCSLIFYNVZXHOC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	6.1595
PSA	86.89
MR	137.748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.62696
PM7_Total_Energy_ev	-5437.79406
PM7_Electronic_Energy_ev	-53229.04868
PM7_Dipole_Debye	10.98555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	483.08
PM7_COSMO_Volue_cubic_ang	594.05
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	3.099265978071935
OPENEYE_Name	~{N}-[4-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]butyl]adamantane-1-carboxamide
SMILES	c1cc2c(cccc2S(=O)(=O)NCCCCNC(=O)C34CC5CC(C3)CC(C5)C4)c(c1)N(C)C
Canonical_SMILES	O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI	1/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-
AuxInfo	1/1/N:22,23,24,25,1,2,4,3,5,6,26,27,12,13,14,15,16,17,18,19,20,7,8,9,10,11,21,28,29,30,31,32,33,34/E:(1,2)(13,14,15)(16,17,18)(19,20,21)(32,33)/F:m/E:m/CRV:34.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;;;;s12s13s15;s12s14s16;s13s14s17;s11s15s16s17;;;;s24;s24;s25;s11s26;s27;s9s22s23;d11;;;s10s29d32d33;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-6.9216,3.5068,0;-4.4898,.8295,0;-5.9163,3.4838,0;-5.4942,.8598,0;-7.4492,2.6506,0;-3.9633,1.6864,0;-5.9703,1.7393,0;-5.4438,2.5961,0;-6.9715,1.7715,0;-4.4412,2.5735,0;1.8206,3.2925,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-7.4154,-.5982,0;-8.8896,.3109,0;-.0058,4.8405,0;-1.0054,4.8665,0;.9939,4.8145,0;-2.0051,4.8925,0;.9679,3.8148,0;-3.0048,4.9185,0;-7.89,.2819,0;2.6993,3.7698,0;-4.3799,4.5881,0;-2.6744,3.5434,0;-3.5271,4.0658,0;-7.1603,3.9461,0;-4.2524,.3895,0;-5.654,3.9094,0;-5.7566,.4342,0;-7.949,2.6642,0;-3.4635,1.6722,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-6.9753,-.3609,0;-7.8554,-.8356,0;-7.178,-1.0383,0;-8.9041,-.1889,0;-8.8751,.8107,0;-9.3894,.3254,0;.0072,5.3403,0;-.0188,4.3406,0;-1.0184,4.3667,0;-.9924,5.3663,0;1.0069,5.3143,0;1.4937,4.8015,0;-2.0181,4.3927,0;-1.9921,5.3923,0;.5285,3.5762,0;-3.2434,5.3579,0;
Duplicates	DB04032
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04032.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04032.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04032.sdf