CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15241 (12331)

Formula C₂₂H₂₉N₂O₄

MW 385.48

InChIKey ATCVVCBJNHXIEX-BBTCPSPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 2.0571

PSA 100.62

MR 109.678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.17051

PM7_Total_Energy_ev -4640.98133

PM7_Electronic_Energy_ev -43634.41615

PM7_Dipole_Debye 12.90139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.032

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 358.6

PM7_COSMO_Volue_cubic_ang 461.19

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 12.032

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -7.8175

PM7_Electronigativity_ev 7.8175

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 7.250362587495551

OPENEYE_Name (1~{R},9~{R},10~{S},17~{R})-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide

SMILES c1cc2c(c(c1C(=O)N)O)C34CC(=O)CCC3(C(C2)[N+](CC4)(C)CC5CC5)O

Canonical_SMILES O=C1CC[C@@]2([C@@]3(C1)CC[N@+]([C@@H]2Cc1c3c(O)c(cc1)C(=O)N)(C)CC1CC1)O

InChI 1/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/p+1/fC22H29N2O4/h26H,23H2/q+1

InChI_3D 1S/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/p+1/t17-,21-,22-,24-/m1/s1

AuxInfo 1/2/N:21,13,14,2,1,10,12,15,16,9,11,22,17,4,7,3,18,5,6,8,19,20,23,24,25,27,26,28/E:(2,3)/F:m/E:m/CRV:24+1,26-1/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s3;s4;s7;s7;s10;;s13;;s15;s13s14;s9;s5s11s15;s12s18s19;;s17;s8;s16s18s21s22;d7;d8;s6;s20;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s23;s23;s27;s28;/rC:;.5188,.8993,0;.5222,-.8983,0;1.5521,.9024,0;2.0744,.0043,0;1.5633,-.8971,0;4.5147,-.3846,0;.024,-1.7654,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;4.8199,5.4579,0;4.6666,6.4461,0;2.0743,1.033,0;1.5521,1.931,0;3.8854,5.8189,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;.5702,3.7184,0;2.9798,4.3214,0;.5258,-2.6303,0;2.0743,2.8239,0;5.012,-1.2522,0;-.976,-1.7674,0;2.0672,-1.7609,0;3.9883,.5396,0;-.5,-.0008,0;.2681,1.3319,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;5.3198,5.4478,0;4.7233,4.9673,0;4.4259,6.8843,0;5.14,6.6072,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.5092,6.1483,0;3.2971,2.6431,0;.8258,4.1482,0;.3146,3.2887,0;.1404,3.974,0;3.4077,4.0627,0;2.552,4.5801,0;1.0258,-2.6293,0;.2767,-3.0639,0;2.5672,-1.7586,0;4.4883,.5399,0;

Duplicates DB15241

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15241.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15241.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15241.sdf

Formula	C₂₂H₂₉N₂O₄
MW	385.48
InChIKey	ATCVVCBJNHXIEX-BBTCPSPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	2.0571
PSA	100.62
MR	109.678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.17051
PM7_Total_Energy_ev	-4640.98133
PM7_Electronic_Energy_ev	-43634.41615
PM7_Dipole_Debye	12.90139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.032
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	358.6
PM7_COSMO_Volue_cubic_ang	461.19
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	12.032
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-7.8175
PM7_Electronigativity_ev	7.8175
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	7.250362587495551
OPENEYE_Name	(1~{R},9~{R},10~{S},17~{R})-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4-carboxamide
SMILES	c1cc2c(c(c1C(=O)N)O)C34CC(=O)CCC3(C(C2)[N+](CC4)(C)CC5CC5)O
Canonical_SMILES	O=C1CC[C@@]2([C@@]3(C1)CC[N@+]([C@@H]2Cc1c3c(O)c(cc1)C(=O)N)(C)CC1CC1)O
InChI	1/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/p+1/fC22H29N2O4/h26H,23H2/q+1
InChI_3D	1S/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/p+1/t17-,21-,22-,24-/m1/s1
AuxInfo	1/2/N:21,13,14,2,1,10,12,15,16,9,11,22,17,4,7,3,18,5,6,8,19,20,23,24,25,27,26,28/E:(2,3)/F:m/E:m/CRV:24+1,26-1/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s3;s4;s7;s7;s10;;s13;;s15;s13s14;s9;s5s11s15;s12s18s19;;s17;s8;s16s18s21s22;d7;d8;s6;s20;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s23;s23;s27;s28;/rC:;.5188,.8993,0;.5222,-.8983,0;1.5521,.9024,0;2.0744,.0043,0;1.5633,-.8971,0;4.5147,-.3846,0;.024,-1.7654,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;4.8199,5.4579,0;4.6666,6.4461,0;2.0743,1.033,0;1.5521,1.931,0;3.8854,5.8189,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;.5702,3.7184,0;2.9798,4.3214,0;.5258,-2.6303,0;2.0743,2.8239,0;5.012,-1.2522,0;-.976,-1.7674,0;2.0672,-1.7609,0;3.9883,.5396,0;-.5,-.0008,0;.2681,1.3319,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;5.3198,5.4478,0;4.7233,4.9673,0;4.4259,6.8843,0;5.14,6.6072,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.5092,6.1483,0;3.2971,2.6431,0;.8258,4.1482,0;.3146,3.2887,0;.1404,3.974,0;3.4077,4.0627,0;2.552,4.5801,0;1.0258,-2.6293,0;.2767,-3.0639,0;2.5672,-1.7586,0;4.4883,.5399,0;
Duplicates	DB15241
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15241.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15241.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15241.sdf