CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12299_p7 (10051)

Formula C₁₉H₂₉N₃O₂

MW 331.46

InChIKey BGBVSGSIXIIREO-XMBBBQMFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.6811

PSA 38.42

MR 106.774

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 311.64473

PM7_Total_Energy_ev -3858.28612

PM7_Electronic_Energy_ev -31230.8798

PM7_Dipole_Debye 6.75592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.279

PM7_LUMO_Energy_ev -6.42

PM7_COSMO_Area_square_ang 373.47

PM7_COSMO_Volue_cubic_ang 429.97

PM7_Electron_Affinity_ev 6.42

PM7_Ionization_Energy_ev 15.279

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -10.8495

PM7_Electronigativity_ev 10.8495

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 13.287238994243143

OPENEYE_Name (4-cyclopropylpiperazin-4-ium-1-yl)-[4-(morpholin-4-ium-4-ylmethyl)phenyl]methanone

SMILES c1cc(ccc1C(=O)N2CC[NH+](CC2)C3CC3)C[NH+]4CCOCC4

Canonical_SMILES O=C(c1ccc(cc1)C[NH+]1CCOCC1)N1CC[NH+](CC1)C1CC1

InChI 1/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2/p+2/fC19H29N3O2/h20-21H/q+2

InChI_3D 1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2/p+2

AuxInfo 1/1/N:3,4,1,2,8,9,12,13,10,11,14,15,16,17,19,6,5,18,7,22,21,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;s10;s11;;;s14;s15;s8s9;s6;s7s10s11;s12s13s18;s14s15s19;d7;s16s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s22;/rC:-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-.6481,-2.3726,0;-2.3892,-3.3778,0;.8674,-1.4976,0;.3819,3.6202,0;-.6032,3.7923,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-5.4106,-5.5213,0;-5.111,-3.8124,0;-6.4007,-5.3478,0;-6.1011,-3.6388,0;-.2601,2.851,0;-3.2552,-3.8778,0;.8674,-.4976,0;.8674,1.5126,0;-4.7708,-4.7528,0;1.7334,-1.9976,0;-6.751,-4.4056,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;.552,4.0904,0;.8155,3.3712,0;-1.0955,3.7051,0;-.6038,4.2923,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.9769,-5.7701,0;-5.5807,-5.9915,0;-5.111,-3.3124,0;-4.6185,-3.7261,0;-6.3992,-5.8478,0;-6.8927,-5.437,0;-6.5334,-3.3875,0;-5.9296,-3.1691,0;-.6928,2.6005,0;-3.0052,-4.3108,0;-3.5052,-3.4448,0;1.1895,1.895,0;-4.4486,-5.1352,0;

Duplicates DB12299_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p7.sdf

Formula	C₁₉H₂₉N₃O₂
MW	331.46
InChIKey	BGBVSGSIXIIREO-XMBBBQMFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.6811
PSA	38.42
MR	106.774
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	311.64473
PM7_Total_Energy_ev	-3858.28612
PM7_Electronic_Energy_ev	-31230.8798
PM7_Dipole_Debye	6.75592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.279
PM7_LUMO_Energy_ev	-6.42
PM7_COSMO_Area_square_ang	373.47
PM7_COSMO_Volue_cubic_ang	429.97
PM7_Electron_Affinity_ev	6.42
PM7_Ionization_Energy_ev	15.279
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-10.8495
PM7_Electronigativity_ev	10.8495
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	13.287238994243143
OPENEYE_Name	(4-cyclopropylpiperazin-4-ium-1-yl)-[4-(morpholin-4-ium-4-ylmethyl)phenyl]methanone
SMILES	c1cc(ccc1C(=O)N2CC[NH+](CC2)C3CC3)C[NH+]4CCOCC4
Canonical_SMILES	O=C(c1ccc(cc1)C[NH+]1CCOCC1)N1CC[NH+](CC1)C1CC1
InChI	1/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2/p+2/fC19H29N3O2/h20-21H/q+2
InChI_3D	1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2/p+2
AuxInfo	1/1/N:3,4,1,2,8,9,12,13,10,11,14,15,16,17,19,6,5,18,7,22,21,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;s10;s11;;;s14;s15;s8s9;s6;s7s10s11;s12s13s18;s14s15s19;d7;s16s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s22;/rC:-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-.6481,-2.3726,0;-2.3892,-3.3778,0;.8674,-1.4976,0;.3819,3.6202,0;-.6032,3.7923,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-5.4106,-5.5213,0;-5.111,-3.8124,0;-6.4007,-5.3478,0;-6.1011,-3.6388,0;-.2601,2.851,0;-3.2552,-3.8778,0;.8674,-.4976,0;.8674,1.5126,0;-4.7708,-4.7528,0;1.7334,-1.9976,0;-6.751,-4.4056,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;.552,4.0904,0;.8155,3.3712,0;-1.0955,3.7051,0;-.6038,4.2923,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.9769,-5.7701,0;-5.5807,-5.9915,0;-5.111,-3.3124,0;-4.6185,-3.7261,0;-6.3992,-5.8478,0;-6.8927,-5.437,0;-6.5334,-3.3875,0;-5.9296,-3.1691,0;-.6928,2.6005,0;-3.0052,-4.3108,0;-3.5052,-3.4448,0;1.1895,1.895,0;-4.4486,-5.1352,0;
Duplicates	DB12299_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12299_p7.sdf