CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12858_p7 (10623)

Formula C₃₁H₃₃N₄O₄

MW 525.63

InChIKey RBSGUQYXRDKPAE-ZHCUAZCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.6

logP 4.632

PSA 127.07

MR 153.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.93795

PM7_Total_Energy_ev -6172.07759

PM7_Electronic_Energy_ev -66456.47155

PM7_Dipole_Debye 16.40559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.395

PM7_LUMO_Energy_ev -3.485

PM7_COSMO_Area_square_ang 454.66

PM7_COSMO_Volue_cubic_ang 667.92

PM7_Electron_Affinity_ev 3.485

PM7_Ionization_Energy_ev 10.395

PM7_Energy_Gap_ev 6.91

PM7_Global_Hardness_ev 3.455

PM7_Global_Softness_ev 0.2894356005788712

PM7_Chemical_Potential_ev -6.94

PM7_Electronigativity_ev 6.94

PM7_Back_Donation_Energy_ev -0.86375

PM7_Electrophilicity_ev 6.97013024602026

OPENEYE_Name [2-[4-[(5-carbamoyl-2-pyridyl)oxy]phenyl]-1,1-dimethyl-ethyl]-[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]ammonium

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]C(C)(C)Cc4ccc(cc4)Oc5ccc(cn5)C(=O)N)O

Canonical_SMILES O[C@@H](C[NH2+]C(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)/p+1/fC31H33N4O4/h34H,32H2/q+1

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)/p+1/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;10.7361,.061,0;7.9213,-3.5768,0;9.0703,-4.8768,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;8.6745,-2.9111,0;9.8235,-4.2111,0;10.9349,-.9191,0;9.0346,-.2792,0;1.9631,-.4291,0;2.9631,-.4326,0;9.7898,.3843,0;8.1231,-4.5562,0;1.6566,.5296,0;3.2835,.528,0;9.6294,-3.2248,0;3.631,-1.1862,0;10.1798,-1.5826,0;9.5952,1.3652,0;7.2868,-6.63,0;5.8752,-6.543,0;7.3738,-5.2185,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;6.6245,-5.8808,0;9.2258,-1.266,0;2.4666,1.122,0;10.3474,2.0241,0;5.9623,-5.1315,0;8.6484,1.6871,0;3.8885,-4.2952,0;10.3787,-2.5626,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;11.1117,.391,0;7.447,-3.4186,0;9.1691,-5.3669,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;8.5736,-2.4214,0;10.2971,-4.3714,0;11.4088,-1.0787,0;8.5615,-.1175,0;7.6614,-6.2989,0;6.9121,-6.9612,0;7.6179,-7.0047,0;6.2064,-6.9177,0;5.5441,-6.1684,0;5.5006,-6.8741,0;7.7049,-5.5931,0;7.0427,-4.8439,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;10.8208,1.8632,0;10.2501,2.5146,0;6.3369,-4.8004,0;3.9879,-4.7852,0;5.5876,-5.4626,0;

Duplicates DB12858_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p7.sdf

Formula	C₃₁H₃₃N₄O₄
MW	525.63
InChIKey	RBSGUQYXRDKPAE-ZHCUAZCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.6
logP	4.632
PSA	127.07
MR	153.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.93795
PM7_Total_Energy_ev	-6172.07759
PM7_Electronic_Energy_ev	-66456.47155
PM7_Dipole_Debye	16.40559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.395
PM7_LUMO_Energy_ev	-3.485
PM7_COSMO_Area_square_ang	454.66
PM7_COSMO_Volue_cubic_ang	667.92
PM7_Electron_Affinity_ev	3.485
PM7_Ionization_Energy_ev	10.395
PM7_Energy_Gap_ev	6.91
PM7_Global_Hardness_ev	3.455
PM7_Global_Softness_ev	0.2894356005788712
PM7_Chemical_Potential_ev	-6.94
PM7_Electronigativity_ev	6.94
PM7_Back_Donation_Energy_ev	-0.86375
PM7_Electrophilicity_ev	6.97013024602026
OPENEYE_Name	[2-[4-[(5-carbamoyl-2-pyridyl)oxy]phenyl]-1,1-dimethyl-ethyl]-[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]ammonium
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]C(C)(C)Cc4ccc(cc4)Oc5ccc(cn5)C(=O)N)O
Canonical_SMILES	O[C@@H](C[NH2+]C(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)/p+1/fC31H33N4O4/h34H,32H2/q+1
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)/p+1/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;10.7361,.061,0;7.9213,-3.5768,0;9.0703,-4.8768,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;8.6745,-2.9111,0;9.8235,-4.2111,0;10.9349,-.9191,0;9.0346,-.2792,0;1.9631,-.4291,0;2.9631,-.4326,0;9.7898,.3843,0;8.1231,-4.5562,0;1.6566,.5296,0;3.2835,.528,0;9.6294,-3.2248,0;3.631,-1.1862,0;10.1798,-1.5826,0;9.5952,1.3652,0;7.2868,-6.63,0;5.8752,-6.543,0;7.3738,-5.2185,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;6.6245,-5.8808,0;9.2258,-1.266,0;2.4666,1.122,0;10.3474,2.0241,0;5.9623,-5.1315,0;8.6484,1.6871,0;3.8885,-4.2952,0;10.3787,-2.5626,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;11.1117,.391,0;7.447,-3.4186,0;9.1691,-5.3669,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;8.5736,-2.4214,0;10.2971,-4.3714,0;11.4088,-1.0787,0;8.5615,-.1175,0;7.6614,-6.2989,0;6.9121,-6.9612,0;7.6179,-7.0047,0;6.2064,-6.9177,0;5.5441,-6.1684,0;5.5006,-6.8741,0;7.7049,-5.5931,0;7.0427,-4.8439,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;10.8208,1.8632,0;10.2501,2.5146,0;6.3369,-4.8004,0;3.9879,-4.7852,0;5.5876,-5.4626,0;
Duplicates	DB12858_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12858_p7.sdf