CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12858_p0 (10622)

Formula C₃₁H₃₂N₄O₄

MW 524.62

InChIKey RBSGUQYXRDKPAE-CUCLJGHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.6

logP 6.0491

PSA 122.49

MR 152.033

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.50265

PM7_Total_Energy_ev -6164.59921

PM7_Electronic_Energy_ev -65319.73197

PM7_Dipole_Debye 5.64867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.215

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 459.7

PM7_COSMO_Volue_cubic_ang 663.55

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.215

PM7_Energy_Gap_ev 7.39

PM7_Global_Hardness_ev 3.695

PM7_Global_Softness_ev 0.2706359945872801

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -0.92375

PM7_Electrophilicity_ev 2.7646008119079837

OPENEYE_Name 6-[4-[2-[[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]amino]-2-methyl-propyl]phenoxy]pyridine-3-carboxamide

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNC(C)(C)Cc4ccc(cc4)Oc5ccc(cn5)C(=O)N)O

Canonical_SMILES O[C@@H](CNC(Cc1ccc(cc1)Oc1ccc(cn1)C(=O)N)(C)C)COc1cccc2c1c1ccccc1[nH]2

InChI 1/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/f/h32H2

InChI_3D 1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,4,8,9,10,6,7,5,11,12,13,27,14,28,29,18,17,30,21,15,19,20,22,23,16,24,31,34,32,35,33,37,36,39,38/E:(1,2)(10,11)(13,14)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;d3;s3;d6;s7;d5;;d4;s15;s5d14;s6d7;d8s15;s9d16;s11d12;d10s16;s13;s17;;;s18;;;s28s29;s25s26s27;s14d23;s19s20;s24;s28s31;d24;s30;s21s23;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s34;s35;s37;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;12.846,-6.6695,0;8.2882,-6.0507,0;7.7369,-7.6958,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;9.2413,-6.3702,0;8.69,-8.0152,0;12.0966,-7.3318,0;11.7007,-5.3661,0;1.9631,-.4291,0;2.9631,-.4326,0;12.6528,-5.6883,0;7.5408,-6.7152,0;1.6566,.5296,0;3.2835,.528,0;9.447,-7.354,0;3.631,-1.1862,0;11.1445,-7.0095,0;13.405,-5.0294,0;5.3267,-7.0278,0;4.6963,-5.7619,0;6.5927,-6.3974,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;5.6445,-6.0796,0;10.9417,-6.0251,0;2.4666,1.122,0;14.3518,-5.3513,0;5.9623,-5.1315,0;13.2104,-4.0485,0;3.8885,-4.2952,0;10.3952,-7.6718,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;13.3196,-6.8298,0;8.188,-5.5609,0;7.3618,-8.0264,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;9.615,-6.0379,0;8.788,-8.5055,0;12.1953,-7.8219,0;11.6041,-4.8755,0;5.8008,-7.1867,0;4.8526,-6.8689,0;5.1678,-7.5019,0;4.5374,-6.236,0;4.8552,-5.2878,0;4.2222,-5.603,0;6.7515,-5.9233,0;6.4338,-6.8715,0;4.9254,-4.7133,0;5.6746,-4.0511,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;14.449,-5.8417,0;14.7278,-5.0218,0;6.4523,-5.032,0;3.4144,-4.1363,0;

Duplicates DB12858_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p0.sdf

Formula	C₃₁H₃₂N₄O₄
MW	524.62
InChIKey	RBSGUQYXRDKPAE-CUCLJGHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.6
logP	6.0491
PSA	122.49
MR	152.033
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.50265
PM7_Total_Energy_ev	-6164.59921
PM7_Electronic_Energy_ev	-65319.73197
PM7_Dipole_Debye	5.64867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.215
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	459.7
PM7_COSMO_Volue_cubic_ang	663.55
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.215
PM7_Energy_Gap_ev	7.39
PM7_Global_Hardness_ev	3.695
PM7_Global_Softness_ev	0.2706359945872801
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-0.92375
PM7_Electrophilicity_ev	2.7646008119079837
OPENEYE_Name	6-[4-[2-[[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]amino]-2-methyl-propyl]phenoxy]pyridine-3-carboxamide
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNC(C)(C)Cc4ccc(cc4)Oc5ccc(cn5)C(=O)N)O
Canonical_SMILES	O[C@@H](CNC(Cc1ccc(cc1)Oc1ccc(cn1)C(=O)N)(C)C)COc1cccc2c1c1ccccc1[nH]2
InChI	1/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/f/h32H2
InChI_3D	1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,4,8,9,10,6,7,5,11,12,13,27,14,28,29,18,17,30,21,15,19,20,22,23,16,24,31,34,32,35,33,37,36,39,38/E:(1,2)(10,11)(13,14)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;d3;s3;d6;s7;d5;;d4;s15;s5d14;s6d7;d8s15;s9d16;s11d12;d10s16;s13;s17;;;s18;;;s28s29;s25s26s27;s14d23;s19s20;s24;s28s31;d24;s30;s21s23;s22s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;s34;s35;s37;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;12.846,-6.6695,0;8.2882,-6.0507,0;7.7369,-7.6958,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;9.2413,-6.3702,0;8.69,-8.0152,0;12.0966,-7.3318,0;11.7007,-5.3661,0;1.9631,-.4291,0;2.9631,-.4326,0;12.6528,-5.6883,0;7.5408,-6.7152,0;1.6566,.5296,0;3.2835,.528,0;9.447,-7.354,0;3.631,-1.1862,0;11.1445,-7.0095,0;13.405,-5.0294,0;5.3267,-7.0278,0;4.6963,-5.7619,0;6.5927,-6.3974,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;5.6445,-6.0796,0;10.9417,-6.0251,0;2.4666,1.122,0;14.3518,-5.3513,0;5.9623,-5.1315,0;13.2104,-4.0485,0;3.8885,-4.2952,0;10.3952,-7.6718,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;13.3196,-6.8298,0;8.188,-5.5609,0;7.3618,-8.0264,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;9.615,-6.0379,0;8.788,-8.5055,0;12.1953,-7.8219,0;11.6041,-4.8755,0;5.8008,-7.1867,0;4.8526,-6.8689,0;5.1678,-7.5019,0;4.5374,-6.236,0;4.8552,-5.2878,0;4.2222,-5.603,0;6.7515,-5.9233,0;6.4338,-6.8715,0;4.9254,-4.7133,0;5.6746,-4.0511,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;14.449,-5.8417,0;14.7278,-5.0218,0;6.4523,-5.032,0;3.4144,-4.1363,0;
Duplicates	DB12858_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p0.sdf