CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192661_m2_p0 (2535072)

Formula C₃₃H₄₀N₆O₃

MW 568.72

InChIKey TWGBCWPVSXOFJJ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.02

logP 4.1592

PSA 93.8

MR 172.655

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.77416

PM7_Total_Energy_ev -6592.73152

PM7_Electronic_Energy_ev -72487.47109

PM7_Dipole_Debye 6.0988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.749

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 541.22

PM7_COSMO_Volue_cubic_ang 709.32

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 7.749

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -3.9695

PM7_Electronigativity_ev 3.9695

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 2.0845257639899457

OPENEYE_Name (1~{R},3~{R})-~{N}-cyclopropyl-1-[3-[1-(piperazine-1-carbonyl)cyclopropoxy]phenyl]-~{N}-[[4-(1~{H}-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide

SMILES c1cc(cc(c1)OC2(CC2)C(=O)N3CCNCC3)N4CCCC(C4)C(=O)N(C5CC5)Cc6ccc(cc6)c7cn[nH]c7

Canonical_SMILES O=C(N(C1CC1)Cc1ccc(cc1)c1c[nH]nc1)[C@@H]1CCCN(C1)c1cccc(c1)OC1(CC1)C(=O)N1CCNCC1

InChI 1/C33H40N6O3/c40-31(39(28-10-11-28)22-24-6-8-25(9-7-24)27-20-35-36-21-27)26-3-2-16-38(23-26)29-4-1-5-30(19-29)42-33(12-13-33)32(41)37-17-14-34-15-18-37/h1,4-9,19-21,26,28,34H,2-3,10-18,22-23H2,(H,35,36)/f/h35H

InChI_3D 1S/C33H40N6O3/c40-31(39(28-10-11-28)22-24-6-8-25(9-7-24)27-20-35-36-21-27)26-3-2-16-38(23-26)29-4-1-5-30(19-29)42-33(12-13-33)32(41)37-17-14-34-15-18-37/h1,4-9,19-21,26,28,34H,2-3,10-18,22-23H2,(H,35,36)/t26-/m1/s1

AuxInfo 1/1/N:1,18,19,6,7,4,5,2,3,20,21,22,23,25,26,24,27,28,8,9,10,33,29,13,11,30,12,31,14,15,17,16,32,36,34,35,38,37,39,41,40,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(35,36)/F:1,18,19,6,7,4,5,2,3,20,21,22,23,25,26,24,27,28,8,10,9,33,29,13,11,30,12,31,14,15,17,16,32,36,35,34,38,37,39,41,40,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;s2d3;s9d10s11;s4d5;s6d8;d7s8;;;;s18;;s20;;s22;s18;;;s25;s26;;s17s19s29;s20s21;s16s22s23;s13;d9;s10s34;s25s26;s14s24s29;s16s27s28;s17s31s33;d16;d17;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s35;s36;/rC:-.8697,4.5117,0;1.2137,-2.9693,0;2.8435,-3.5643,0;1.5584,-2.0251,0;3.1882,-2.6201,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;2.0723,-5.5038,0;.5524,-4.9499,0;1.858,-3.7342,0;1.515,-4.6735,0;2.5474,-1.8457,0;0,3.0104,0;.8743,4.5194,0;4.1098,6.7042,0;2.5912,.7997,0;-.8675,.4975,0;;4.9587,1.3372,0;5.8244,.8366,0;2.0417,7.3371,0;1.4003,6.5699,0;-.8675,1.5027,0;6.3923,5.342,0;5.0658,4.224,0;5.7446,6.1105,0;4.4181,4.9925,0;.8675,1.5027,0;.8675,.4975,0;4.957,.3353,0;2.3871,6.3966,0;2.8903,-.9063,0;1.4594,-6.2944,0;.5154,-5.9508,0;6.0498,4.4025,0;0,2.0104,0;4.7543,5.9396,0;3.2333,.0331,0;4.4498,7.6447,0;2.9341,1.7391,0;2.3885,5.3966,0;-1.3034,4.7604,0;.7213,-3.0564,0;3.1639,-3.9481,0;1.2362,-1.6427,0;3.6809,-2.5352,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;2.572,-5.5208,0;.1587,-4.6417,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;5.1301,1.8068,0;4.4664,1.4246,0;6.1458,.4536,0;6.1459,1.2196,0;1.7195,7.7194,0;2.4741,7.5882,0;1.2298,6.0998,0;.9669,6.8192,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.8254,5.0921,0;6.7133,5.7254,0;4.6336,3.9726,0;5.2387,3.7548,0;6.1776,6.3606,0;5.5744,6.5807,0;3.9836,5.2399,0;4.0983,4.6082,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;5.1279,-.1346,0;2.4206,-.7348,0;3.36,-1.0778,0;.1006,-6.23,0;6.372,4.0202,0;

Duplicates CHEMBL5192661_m2_p0;CHEMBL5222445_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p0.sdf

Formula	C₃₃H₄₀N₆O₃
MW	568.72
InChIKey	TWGBCWPVSXOFJJ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.02
logP	4.1592
PSA	93.8
MR	172.655
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.77416
PM7_Total_Energy_ev	-6592.73152
PM7_Electronic_Energy_ev	-72487.47109
PM7_Dipole_Debye	6.0988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.749
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	541.22
PM7_COSMO_Volue_cubic_ang	709.32
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	7.749
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-3.9695
PM7_Electronigativity_ev	3.9695
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	2.0845257639899457
OPENEYE_Name	(1~{R},3~{R})-~{N}-cyclopropyl-1-[3-[1-(piperazine-1-carbonyl)cyclopropoxy]phenyl]-~{N}-[[4-(1~{H}-pyrazol-4-yl)phenyl]methyl]piperidine-3-carboxamide
SMILES	c1cc(cc(c1)OC2(CC2)C(=O)N3CCNCC3)N4CCCC(C4)C(=O)N(C5CC5)Cc6ccc(cc6)c7cn[nH]c7
Canonical_SMILES	O=C(N(C1CC1)Cc1ccc(cc1)c1c[nH]nc1)[C@@H]1CCCN(C1)c1cccc(c1)OC1(CC1)C(=O)N1CCNCC1
InChI	1/C33H40N6O3/c40-31(39(28-10-11-28)22-24-6-8-25(9-7-24)27-20-35-36-21-27)26-3-2-16-38(23-26)29-4-1-5-30(19-29)42-33(12-13-33)32(41)37-17-14-34-15-18-37/h1,4-9,19-21,26,28,34H,2-3,10-18,22-23H2,(H,35,36)/f/h35H
InChI_3D	1S/C33H40N6O3/c40-31(39(28-10-11-28)22-24-6-8-25(9-7-24)27-20-35-36-21-27)26-3-2-16-38(23-26)29-4-1-5-30(19-29)42-33(12-13-33)32(41)37-17-14-34-15-18-37/h1,4-9,19-21,26,28,34H,2-3,10-18,22-23H2,(H,35,36)/t26-/m1/s1
AuxInfo	1/1/N:1,18,19,6,7,4,5,2,3,20,21,22,23,25,26,24,27,28,8,9,10,33,29,13,11,30,12,31,14,15,17,16,32,36,34,35,38,37,39,41,40,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(20,21)(35,36)/F:1,18,19,6,7,4,5,2,3,20,21,22,23,25,26,24,27,28,8,10,9,33,29,13,11,30,12,31,14,15,17,16,32,36,35,34,38,37,39,41,40,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;s2d3;s9d10s11;s4d5;s6d8;d7s8;;;;s18;;s20;;s22;s18;;;s25;s26;;s17s19s29;s20s21;s16s22s23;s13;d9;s10s34;s25s26;s14s24s29;s16s27s28;s17s31s33;d16;d17;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s35;s36;/rC:-.8697,4.5117,0;1.2137,-2.9693,0;2.8435,-3.5643,0;1.5584,-2.0251,0;3.1882,-2.6201,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;2.0723,-5.5038,0;.5524,-4.9499,0;1.858,-3.7342,0;1.515,-4.6735,0;2.5474,-1.8457,0;0,3.0104,0;.8743,4.5194,0;4.1098,6.7042,0;2.5912,.7997,0;-.8675,.4975,0;;4.9587,1.3372,0;5.8244,.8366,0;2.0417,7.3371,0;1.4003,6.5699,0;-.8675,1.5027,0;6.3923,5.342,0;5.0658,4.224,0;5.7446,6.1105,0;4.4181,4.9925,0;.8675,1.5027,0;.8675,.4975,0;4.957,.3353,0;2.3871,6.3966,0;2.8903,-.9063,0;1.4594,-6.2944,0;.5154,-5.9508,0;6.0498,4.4025,0;0,2.0104,0;4.7543,5.9396,0;3.2333,.0331,0;4.4498,7.6447,0;2.9341,1.7391,0;2.3885,5.3966,0;-1.3034,4.7604,0;.7213,-3.0564,0;3.1639,-3.9481,0;1.2362,-1.6427,0;3.6809,-2.5352,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;2.572,-5.5208,0;.1587,-4.6417,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;5.1301,1.8068,0;4.4664,1.4246,0;6.1458,.4536,0;6.1459,1.2196,0;1.7195,7.7194,0;2.4741,7.5882,0;1.2298,6.0998,0;.9669,6.8192,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.8254,5.0921,0;6.7133,5.7254,0;4.6336,3.9726,0;5.2387,3.7548,0;6.1776,6.3606,0;5.5744,6.5807,0;3.9836,5.2399,0;4.0983,4.6082,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;5.1279,-.1346,0;2.4206,-.7348,0;3.36,-1.0778,0;.1006,-6.23,0;6.372,4.0202,0;
Duplicates	CHEMBL5192661_m2_p0;CHEMBL5222445_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192661_m2_p0.sdf