CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03031 (3309)

Formula C₃₁H₄₅N₃O₃S

MW 539.77

InChIKey FZFMMSSQQXCBGM-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 10

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 2

XLogP3 0

XLogP 6.67

logP 7.7199

PSA 86.89

MR 156.976

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.58471

PM7_Total_Energy_ev -6037.65474

PM7_Electronic_Energy_ev -59257.25299

PM7_Dipole_Debye 10.92486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 566.63

PM7_COSMO_Volue_cubic_ang 681.03

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 3.138393612040134

OPENEYE_Name ~{N}-[8-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]octyl]adamantane-1-carboxamide

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

Canonical_SMILES CN(c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C

InChI 1/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/f/h32H

InChI_3D 1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,25-,31-

AuxInfo 1/1/N:22,23,24,25,26,27,28,29,1,2,4,3,5,6,30,31,12,13,14,15,16,17,18,19,20,7,8,9,10,11,21,32,33,34,35,36,37,38/E:(1,2)(17,18,19)(20,21,22)(23,24,25)(36,37)/F:m/E:m/CRV:38.6/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;;;;s12s13s15;s12s14s16;s13s14s17;s11s15s16s17;;;;s24;s24;s25;s26;s27;s28;s29;s11s30;s31;s9s22s23;d11;;;s10s33d36d37;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;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:-2.9287,12.29,0;-1.9787,15.7798,0;-2.0436,12.7672,0;-2.8596,15.2965,0;-3.7877,12.8131,0;-1.1203,15.2557,0;-2.8843,14.2967,0;-2.026,13.7726,0;-3.7615,13.8132,0;-1.1431,14.2482,0;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;-5.2335,15.7226,0;-6.1338,14.2429,0;1.0719,7.8135,0;1.0979,8.8131,0;1.0459,6.8138,0;1.1239,9.8128,0;1.0199,5.8141,0;1.1499,10.8124,0;.9939,4.8145,0;1.1759,11.8121,0;.9679,3.8148,0;1.2019,12.8118,0;-5.2565,14.7229,0;2.6993,3.7698,0;.8715,14.1869,0;-.1732,12.4814,0;.3492,13.3341,0;-2.9418,11.7902,0;-1.9671,16.2797,0;-1.6165,12.5072,0;-3.2867,15.5565,0;-4.2268,12.5738,0;-.6816,15.4954,0;-.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;-4.7336,15.7111,0;-5.7334,15.7341,0;-5.222,16.2225,0;-6.3738,14.6816,0;-5.8938,13.8043,0;-6.5725,14.003,0;1.5717,7.8005,0;.5721,7.8265,0;.5981,8.8261,0;1.5977,8.8001,0;1.5457,6.8008,0;.5461,6.8268,0;.6241,9.8258,0;1.6237,9.7998,0;1.5197,5.8011,0;.5201,5.8271,0;.6501,10.8255,0;1.6497,10.7994,0;1.4937,4.8015,0;.494,4.8275,0;.6761,11.8251,0;1.6757,11.7991,0;.5285,3.5762,0;1.6413,13.0504,0;

Duplicates DB03031

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03031.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03031.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03031.sdf

Formula	C₃₁H₄₅N₃O₃S
MW	539.77
InChIKey	FZFMMSSQQXCBGM-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	10
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	2
XLogP3	0
XLogP	6.67
logP	7.7199
PSA	86.89
MR	156.976
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.58471
PM7_Total_Energy_ev	-6037.65474
PM7_Electronic_Energy_ev	-59257.25299
PM7_Dipole_Debye	10.92486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	566.63
PM7_COSMO_Volue_cubic_ang	681.03
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	3.138393612040134
OPENEYE_Name	~{N}-[8-[[5-(dimethylamino)-1-naphthyl]sulfonylamino]octyl]adamantane-1-carboxamide
SMILES	c1cc2c(cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4)c(c1)N(C)C
Canonical_SMILES	CN(c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
InChI	1/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/f/h32H
InChI_3D	1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,25-,31-
AuxInfo	1/1/N:22,23,24,25,26,27,28,29,1,2,4,3,5,6,30,31,12,13,14,15,16,17,18,19,20,7,8,9,10,11,21,32,33,34,35,36,37,38/E:(1,2)(17,18,19)(20,21,22)(23,24,25)(36,37)/F:m/E:m/CRV:38.6/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;;;;;s12s13s15;s12s14s16;s13s14s17;s11s15s16s17;;;;s24;s24;s25;s26;s27;s28;s29;s11s30;s31;s9s22s23;d11;;;s10s33d36d37;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;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:-2.9287,12.29,0;-1.9787,15.7798,0;-2.0436,12.7672,0;-2.8596,15.2965,0;-3.7877,12.8131,0;-1.1203,15.2557,0;-2.8843,14.2967,0;-2.026,13.7726,0;-3.7615,13.8132,0;-1.1431,14.2482,0;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;-5.2335,15.7226,0;-6.1338,14.2429,0;1.0719,7.8135,0;1.0979,8.8131,0;1.0459,6.8138,0;1.1239,9.8128,0;1.0199,5.8141,0;1.1499,10.8124,0;.9939,4.8145,0;1.1759,11.8121,0;.9679,3.8148,0;1.2019,12.8118,0;-5.2565,14.7229,0;2.6993,3.7698,0;.8715,14.1869,0;-.1732,12.4814,0;.3492,13.3341,0;-2.9418,11.7902,0;-1.9671,16.2797,0;-1.6165,12.5072,0;-3.2867,15.5565,0;-4.2268,12.5738,0;-.6816,15.4954,0;-.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;-4.7336,15.7111,0;-5.7334,15.7341,0;-5.222,16.2225,0;-6.3738,14.6816,0;-5.8938,13.8043,0;-6.5725,14.003,0;1.5717,7.8005,0;.5721,7.8265,0;.5981,8.8261,0;1.5977,8.8001,0;1.5457,6.8008,0;.5461,6.8268,0;.6241,9.8258,0;1.6237,9.7998,0;1.5197,5.8011,0;.5201,5.8271,0;.6501,10.8255,0;1.6497,10.7994,0;1.4937,4.8015,0;.494,4.8275,0;.6761,11.8251,0;1.6757,11.7991,0;.5285,3.5762,0;1.6413,13.0504,0;
Duplicates	DB03031
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03031.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03031.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03031.sdf