CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07973_p7 (7486)

Formula C₂₅H₃₂N₃O₂

MW 406.55

InChIKey GIPCBGDQVGKMPO-POXQFVDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.8438

PSA 47.7

MR 126.484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.84333

PM7_Total_Energy_ev -4645.2728

PM7_Electronic_Energy_ev -44018.80822

PM7_Dipole_Debye 19.71113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.437

PM7_LUMO_Energy_ev -3.559

PM7_COSMO_Area_square_ang 417.07

PM7_COSMO_Volue_cubic_ang 523.07

PM7_Electron_Affinity_ev 3.559

PM7_Ionization_Energy_ev 10.437

PM7_Energy_Gap_ev 6.878

PM7_Global_Hardness_ev 3.439

PM7_Global_Softness_ev 0.2907822041291073

PM7_Chemical_Potential_ev -6.998

PM7_Electronigativity_ev 6.998

PM7_Back_Donation_Energy_ev -0.85975

PM7_Electrophilicity_ev 7.12009363186973

OPENEYE_Name ~{N}-(1-isopropylpiperidin-1-ium-4-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxamide

SMILES c1ccc2c(c1)cc(n2Cc3cccc(c3)OC)C(=O)NC4CC[NH+](CC4)C(C)C

Canonical_SMILES COc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C

InChI 1/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)/p+1/fC25H32N3O2/h26-27H/q+1

InChI_3D 1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)/p+1

AuxInfo 1/1/N:21,22,23,1,2,3,5,4,7,6,16,17,18,19,9,8,24,25,11,10,20,13,12,14,15,28,27,26,29,30/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4s8;s5d9;d6s10;d7s9;d8;s14;;;s16;s17;s16s17;;;;s11;s21s22;s12s14s24;s18s19s25;s15s20;d15;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s27;/rC:;0,1.0058,0;4.6028,4.3781,0;.868,-.4978,0;4.2897,3.4284,0;.868,1.5138,0;3.9313,5.1261,0;2.6938,-.3125,0;2.6403,3.967,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;2.9466,4.9243,0;3.2858,.5023,0;4.2858,.5024,0;7.4742,-.0178,0;6.3603,-1.348,0;8.2449,-.6632,0;7.131,-1.9934,0;6.5358,-.3635,0;10.8272,-1.646,0;9.8302,-2.649,0;2.5889,6.619,0;3.0028,2.268,0;9.8272,-1.649,0;2.6938,1.3169,0;8.0772,-1.6542,0;4.7858,-.3636,0;4.7857,1.3684,0;2.2786,5.6684,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0922,4.4806,0;.8677,-.9978,0;4.6237,3.0563,0;.868,2.0138,0;4.0879,5.6009,0;2.8483,-.788,0;2.1514,3.8623,0;7.2229,.4145,0;7.8566,.3043,0;6.1104,-1.7811,0;5.8907,-1.1766,0;8.4936,-.2294,0;8.7156,-.8318,0;7.3798,-2.4271,0;6.7477,-2.3144,0;6.448,.1287,0;10.8257,-1.146,0;10.8287,-2.146,0;11.3272,-1.6445,0;10.3302,-2.6475,0;9.3302,-2.6505,0;9.8317,-3.149,0;3.0642,6.4638,0;2.1136,6.7742,0;2.7441,7.0943,0;2.5273,2.4225,0;3.4783,2.1135,0;9.8257,-1.149,0;4.5359,-.7967,0;8.1636,-2.1467,0;

Duplicates DB07973_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p7.sdf

Formula	C₂₅H₃₂N₃O₂
MW	406.55
InChIKey	GIPCBGDQVGKMPO-POXQFVDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.8438
PSA	47.7
MR	126.484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.84333
PM7_Total_Energy_ev	-4645.2728
PM7_Electronic_Energy_ev	-44018.80822
PM7_Dipole_Debye	19.71113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.437
PM7_LUMO_Energy_ev	-3.559
PM7_COSMO_Area_square_ang	417.07
PM7_COSMO_Volue_cubic_ang	523.07
PM7_Electron_Affinity_ev	3.559
PM7_Ionization_Energy_ev	10.437
PM7_Energy_Gap_ev	6.878
PM7_Global_Hardness_ev	3.439
PM7_Global_Softness_ev	0.2907822041291073
PM7_Chemical_Potential_ev	-6.998
PM7_Electronigativity_ev	6.998
PM7_Back_Donation_Energy_ev	-0.85975
PM7_Electrophilicity_ev	7.12009363186973
OPENEYE_Name	~{N}-(1-isopropylpiperidin-1-ium-4-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2Cc3cccc(c3)OC)C(=O)NC4CC[NH+](CC4)C(C)C
Canonical_SMILES	COc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C
InChI	1/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)/p+1/fC25H32N3O2/h26-27H/q+1
InChI_3D	1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)/p+1
AuxInfo	1/1/N:21,22,23,1,2,3,5,4,7,6,16,17,18,19,9,8,24,25,11,10,20,13,12,14,15,28,27,26,29,30/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4s8;s5d9;d6s10;d7s9;d8;s14;;;s16;s17;s16s17;;;;s11;s21s22;s12s14s24;s18s19s25;s15s20;d15;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s27;/rC:;0,1.0058,0;4.6028,4.3781,0;.868,-.4978,0;4.2897,3.4284,0;.868,1.5138,0;3.9313,5.1261,0;2.6938,-.3125,0;2.6403,3.967,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;2.9466,4.9243,0;3.2858,.5023,0;4.2858,.5024,0;7.4742,-.0178,0;6.3603,-1.348,0;8.2449,-.6632,0;7.131,-1.9934,0;6.5358,-.3635,0;10.8272,-1.646,0;9.8302,-2.649,0;2.5889,6.619,0;3.0028,2.268,0;9.8272,-1.649,0;2.6938,1.3169,0;8.0772,-1.6542,0;4.7858,-.3636,0;4.7857,1.3684,0;2.2786,5.6684,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0922,4.4806,0;.8677,-.9978,0;4.6237,3.0563,0;.868,2.0138,0;4.0879,5.6009,0;2.8483,-.788,0;2.1514,3.8623,0;7.2229,.4145,0;7.8566,.3043,0;6.1104,-1.7811,0;5.8907,-1.1766,0;8.4936,-.2294,0;8.7156,-.8318,0;7.3798,-2.4271,0;6.7477,-2.3144,0;6.448,.1287,0;10.8257,-1.146,0;10.8287,-2.146,0;11.3272,-1.6445,0;10.3302,-2.6475,0;9.3302,-2.6505,0;9.8317,-3.149,0;3.0642,6.4638,0;2.1136,6.7742,0;2.7441,7.0943,0;2.5273,2.4225,0;3.4783,2.1135,0;9.8257,-1.149,0;4.5359,-.7967,0;8.1636,-2.1467,0;
Duplicates	DB07973_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p7.sdf