CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07973_p0 (7485)

Formula C₂₅H₃₁N₃O₂

MW 405.54

InChIKey GIPCBGDQVGKMPO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.6296

PSA 46.5

MR 125.521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.09273

PM7_Total_Energy_ev -4637.88568

PM7_Electronic_Energy_ev -43074.22124

PM7_Dipole_Debye 1.68231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 422.8

PM7_COSMO_Volue_cubic_ang 517.11

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.5042315619567916

OPENEYE_Name ~{N}-(1-isopropyl-4-piperidyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxamide

SMILES c1ccc2c(c1)cc(n2Cc3cccc(c3)OC)C(=O)NC4CCN(CC4)C(C)C

Canonical_SMILES COc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(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)/f/h26H

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)

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:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.1424,-2.5191,0;4.8513,-2.2194,0;3.3161,-3.5092,0;5.025,-3.2095,0;3.9109,-1.8792,0;4.7333,-6.5681,0;3.5756,-5.7559,0;2.5889,6.619,0;3.0028,2.268,0;4.5606,-5.5831,0;2.6938,1.3169,0;4.2582,-3.8594,0;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;2.8937,-2.0854,0;2.6723,-2.6892,0;5.3513,-2.2194,0;4.9377,-1.7269,0;2.8161,-3.5078,0;3.2269,-4.0012,0;5.2763,-3.6417,0;5.4947,-3.038,0;3.5285,-1.5571,0;5.2258,-6.4817,0;4.2408,-6.6544,0;4.8197,-7.0605,0;3.662,-6.2483,0;3.4892,-5.2634,0;3.0831,-5.8422,0;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;5.053,-5.4967,0;5.2858,-.3636,0;

Duplicates DB07973_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p0.sdf

Formula	C₂₅H₃₁N₃O₂
MW	405.54
InChIKey	GIPCBGDQVGKMPO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.6296
PSA	46.5
MR	125.521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.09273
PM7_Total_Energy_ev	-4637.88568
PM7_Electronic_Energy_ev	-43074.22124
PM7_Dipole_Debye	1.68231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	422.8
PM7_COSMO_Volue_cubic_ang	517.11
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.5042315619567916
OPENEYE_Name	~{N}-(1-isopropyl-4-piperidyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2Cc3cccc(c3)OC)C(=O)NC4CCN(CC4)C(C)C
Canonical_SMILES	COc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(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)/f/h26H
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)
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:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.1424,-2.5191,0;4.8513,-2.2194,0;3.3161,-3.5092,0;5.025,-3.2095,0;3.9109,-1.8792,0;4.7333,-6.5681,0;3.5756,-5.7559,0;2.5889,6.619,0;3.0028,2.268,0;4.5606,-5.5831,0;2.6938,1.3169,0;4.2582,-3.8594,0;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;2.8937,-2.0854,0;2.6723,-2.6892,0;5.3513,-2.2194,0;4.9377,-1.7269,0;2.8161,-3.5078,0;3.2269,-4.0012,0;5.2763,-3.6417,0;5.4947,-3.038,0;3.5285,-1.5571,0;5.2258,-6.4817,0;4.2408,-6.6544,0;4.8197,-7.0605,0;3.662,-6.2483,0;3.4892,-5.2634,0;3.0831,-5.8422,0;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;5.053,-5.4967,0;5.2858,-.3636,0;
Duplicates	DB07973_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07973_p0.sdf